%%% -*-BibTeX-*- %%% ==================================================================== %%% BibTeX-file{ %%% author = "Nelson H. F. Beebe", %%% version = "1.00", %%% date = "21 February 2008", %%% time = "23:43:58 MST", %%% filename = "iccmse2007.bib", %%% address = "University of Utah %%% Department of Mathematics, 110 LCB %%% 155 S 1400 E RM 233 %%% Salt Lake City, UT 84112-0090 %%% USA", %%% telephone = "+1 801 581 5254", %%% FAX = "+1 801 581 4148", %%% URL = "http://www.math.utah.edu/~beebe", %%% checksum = "46056 5931 22128 249918", %%% email = "beebe at math.utah.edu, beebe at acm.org, %%% beebe at computer.org (Internet)", %%% codetable = "ISO/ASCII", %%% keywords = "BibTeX; bibliography; computational %%% engineering; computational biology; %%% computational chemistry; computational %%% engineering; computational material sciences; %%% computational mathematics; computational %%% physics; computational science; computer %%% science; environmental sciences; mathematical %%% chemistry; quantum chemistry; quantum %%% physics; theoretical chemistry; theoretical %%% physics", %%% supported = "yes", %%% docstring = "This is a BibTeX bibliography for the %%% International Conference on Computational %%% Methods in Science and Engineering 2007 %%% (ICCMSE 2007), Corfu, Greece, 25--30 %%% September 2007. The conference was held at %%% Hotel Marbella (Agios Ioannis Peristeron) on %%% the east coast of Corfu, about 25km south of %%% the town of Corfu. %%% %%% See the publisher's Web sites at %%% %%% http://proceedings.aip.org/proceedings/confproceed/963.jsp %%% http://www.springer.com/physics/atoms/book/978-0-7354-0478-6 %%% %%% The publication consists of three physical %%% volumes numbered 1, 2A, and 2B, but 2A and 2B %%% appear to share the same ISBN. Collectively %%% they are considered a single volume, 963, of %%% the AIP Conference Proceedings series. %%% %%% At version 1.00, the year coverage looked %%% like this: %%% %%% 2007 ( 413) %%% %%% InProceedings: 411 %%% Proceedings: 2 %%% %%% Total entries: 413 %%% %%% BibTeX citation tags are uniformly chosen %%% as name:year:abbrev, where name is the %%% family name of the first author or editor, %%% year is a 4-digit number, and abbrev is a %%% 3-letter condensation of important title %%% words. Citation tags were automatically %%% generated by software developed by the %%% author for the BibNet Project. %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility.", %%% } %%% ==================================================================== @Preamble{""} %%% ==================================================================== %%% Acknowledgement abbreviations: @String{ack-nhfb = "Nelson H. F. Beebe, University of Utah, Department of Mathematics, 110 LCB, 155 S 1400 E RM 233, Salt Lake City, UT 84112-0090, USA, Tel: +1 801 581 5254, FAX: +1 801 581 4148, e-mail: \path|beebe@math.utah.edu|, \path|beebe@acm.org|, \path|beebe@computer.org|, URL: \path|http://www.math.utah.edu/~beebe/|"} %%% ==================================================================== %%% Publishers and their addresses: @String{pub-AIP = "American Institute of Physics"} @String{pub-AIP:adr = "Woodbury, NY, USA"} %%% ==================================================================== %%% Bibliography entries, sorted in order of initial publication pages %%% and proceedings volume: @InProceedings{Ohrn:2007:TDM, author = "Yngve {\"O}hrn", title = "Time-Dependent Molecular Reaction Dynamics", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "1--9", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000001000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bera:2007:EEE, author = "Partha P. Bera and Henry F. Schaefer III", title = "Elementary Energetic Effects of Radiation Damage to {DNA} and {RNA} Subunits", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "10--16", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000010000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Economou:2007:LHM, author = "E. N. Economou", title = "Left Handed Metamaterials: {A} New Frontier In Optics?", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "17--22", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000017000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Murakami:2007:CEP, author = "Kazuaki J. Murakami and Feng Long Gu and Mutsumi Aoyagi and Takeshi Nanri and Koji Inoue", title = "At the Cutting Edge of a Petascale Computing World: An Overview of Petascale System Interconnect Project", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "23--38", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000023000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Averbukh:2007:IID, author = "V. Averbukh and L. S. Cederbaum", title = "Interatomic (Intermolecular) Decay Processes in Clusters: Current Status and Outlook", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "39--46", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000039000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Fowler:2007:MCA, author = "P. W. Fowler", title = "Molecular Currents and Aromaticity", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "47--53", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000047000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Wang:2007:EMS, author = "Feng Wang", title = "Electron Momentum Spectroscopy and Its Applications to Molecules of Biological Interest", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "54--81", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000054000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Dejardin:2007:NAD, author = "Jean-Louis D{\'e}jardin", title = "Nonlinear {ac} dielectric response in polyelectrolytes", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "82--92", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000082000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Lucas:2007:PFP, author = "K. Lucas", title = "Prediction of Fluid Phase Behavior from Molecular Models", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "93--103", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000093000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zhu:2007:MNT, author = "Rui Zhu and Dennis R. Salahub", title = "Mechanisms of Nucleotidyl Transfer Catalyzed by the Yeast {RNA} Polymerase {II}", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "104--110", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000104000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Datta:2007:ANS, author = "Dipayan Datta and Debashis Mukherjee", title = "Applications of a Novel Spin-free Combinatoric Open-shell Coupled Cluster ({COS--CC}) Theory to Single-reference Doublets", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "111--119", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000111000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Aoki:2007:EMA, author = "Y. Aoki and F. L. Gu and Y. Orimoto and S. Suhai and A. Imamura", title = "Elongation Method Applied to Aperiodic Systems-Random Polypeptides, High Spin Alignment, Polymer in Solvent, and {DNA}", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "120--137", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000120000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Autschbach:2007:MRP, author = "Jochen Autschbach", title = "Molecular Response Properties Calculated and Analyzed Using Static and Time-Dependent {DFT}", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "138--167", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000138000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Davies:2007:GAS, author = "Teresa E. B. Davies and Mihail M. Popa and Cristian V. Ciobanu", title = "Genetic Algorithm for Structural Optimization of Tubular Nanostructures", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "168--175", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000168000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Norman:2007:ART, author = "Patrick Norman", title = "Applications of Response Theory with Relaxation", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "176--206", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000176000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Calaminici:2007:TDP, author = "Patrizia Calaminici and Andreas M. K{\"o}ster and Gabriel U. Gamboa Martinez", title = "Temperature Dependence of the Polarizability of Sodium Clusters: An All-Electron Density Functional Study", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "207--211", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000207000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Scivetti:2007:NQE, author = "Iv{\'a}n Scivetti and David Hughes and Nikitas Gidopoulos and Alfredo Caro and Jorge Kohanoff", title = "Nuclear Quantum Effects on the Structural Properties of Solids", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "212--223", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000212000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ning:2007:CMF, author = "N. Ning and G. Dolgonos and W. Morscheidt and A. Michau and K. Hassouni and H. Vach", title = "Computational Methods for Fundamental Studies of Plasma Processes", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "224--249", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000224000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bancewicz:2007:IRH, author = "Tadeusz Bancewicz", title = "Induced {Rayleigh} and Hyper-{Rayleigh} Spectra Pair Hyperpolarizability", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "250--256", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000250000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Koseki:2007:SOC, author = "Shiro Koseki", title = "Spin-Orbit Coupling Effects in Di-Hydrides of Third-Row Transition Elements", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "257--267", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000257000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{McDouall:2007:APM, author = "Joseph J. W. McDouall and David Robinson", title = "Approximate Procedures in Multireference Perturbation Theory: Successes and Limitations", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "268--291", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000268000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Sekino:2007:DAR, author = "Hideo Sekino and Shinji Hamada", title = "A Dynamically Adaptive Refinement in Muliresolution Multiwavelet Basis for Dynamical Quantum Wavefunctions", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "292--295", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000292000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Picaud:2007:MDM, author = "S. Picaud and P. N. M. Hoang and L. B. Partay and G. Hantal and P. Jedlovszky", title = "Molecular Dynamics and {Monte Carlo} Simulations of Organic Compounds Adsorbed on Ice Surfaces", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "296--307", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000296000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Loos:2007:FBL, author = "Pierre-Fran{\c{c}}ois Loos and Xavier Assfeld", title = "On the Frontier Bond Location in the {QM\slash MM} Description of Peptides And Proteins", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "308--315", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000308000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Papadopoulos:2007:LNL, author = "Manthos G. Papadopoulos and Aggelos Avramopoulos", title = "The Linear and Non-Linear Optical Properties of Some Noble Gas Compounds", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "316--328", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000316000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Carbonniere:2007:VAQ, author = "Philippe Carbonniere and Alain Dargelos and Claude Pouchan", title = "Vibrational Analysis from Quantum Mechanic Molecular Dynamics Trajectories", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "329--336", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000329000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Manohar:2007:CVR, author = "Prashant Uday Manohar and Sourav Pal", title = "Constrained Variational Response to {Fock}-Space Multi-Reference Coupled-Cluster Theory: Formulation for Excited-State Electronic Structure Calculations and Some Pilot Applications", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "337--344", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000337000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Flores:2007:EFC, author = "Patricio Flores and Soledad Guti{\'e}rrez-Oliva and B{\'a}rbara Herrera and Eduardo Silva and Alejandro Toro-Labb{\'e}", title = "The Electronic Flux in Chemical Reactions. Insights on the Mechanism of the {Maillard} Reaction", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "345--349", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000345000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Castet:2007:MSSa, author = "Fr{\'e}d{\'e}ric Castet and Beno{\^\i}t Champagne and Masayoshi Nakano and Hideaki Takahashi", title = "Multi-scale simulations for materials and life sciences", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "350--378", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000350000001&idtype=cvips", acknowledgement = ack-nhfb, remark = "This appears to be a duplicate of \cite{Castet:2007:MSSb}.", } @InProceedings{Rizzo:2007:RPC, author = "Antonio Rizzo", title = "Recent Progress in the Computation of Nonlinear Optical Properties of Chiral Systems", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "379--388", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000379000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ohta:2007:TAL, author = "Koji Ohta and Kenji Kamada", title = "Theoretical Approach to Large Two-Photon Absorption Cross Section in Extended $\pi$-Conjugated Systems", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "389--405", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000389000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ramasesha:2007:MMM, author = "S. Ramasesha and Rajamani Raghunathan", title = "Multiscale Modeling of Molecular Magnets", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "406--415", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000406000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Hobza:2007:CSE, author = "Pavel Hobza", title = "Calculations of the Stabilization Energies of the Building Blocks of Biomacromolecules", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "416--424", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000416000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Yoshioka:2007:ABM, author = "Yasunori Yoshioka", title = "Applications of {B3LYP} Method for Enzyme Reactions: {O$_2$} Reduction by Cytochrome {\em c\/} Oxidase and Ubiquinol Oxidation by Cytochrome {\em bc$_1$\/} Complex", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "425--436", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000425000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Sabin:2007:DAS, author = "John R. Sabin and Remigio Cabrera Trujillo and L. T. Chadderton and N. Yngve {\"O}hrn and Erik Deumens", title = "Directional Aspects of Swift Ion Stopping in a Proto-Biological Molecule: Formaldehyde", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "437--447", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000437000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Harris:2007:HCW, author = "Frank E. Harris", title = "Highly Compact Wavefunctions for Four-Body Systems", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "448--459", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000448000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Morales:2007:CSD, author = "Jorge A. Morales", title = "Coherent-States Dynamics: {A} Tribute to {N. Yngve {\"O}hrn}", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "460--473", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000460000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zdetsis:2007:SDB, author = "Aristides D. Zdetsis", title = "Similarities and Differences Between Silicon and Carbon Nanostructures: Theoretical Predictions", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "474--480", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000474000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bieniasz:2007:UVC, author = "L. K. Bieniasz", title = "A Unifying View of Computational Electrochemistry", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "481--486", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000481000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nikolic:2007:RAT, author = "Sonja Nikolic", title = "Recent Advances in the Theory of {Zagreb} Indices", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "487--490", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000487000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Altoe:2007:CTQ, author = "Piero Alto{\`e} and Marco Stenta and Andrea Bottoni and Marco Garavelli", title = "{COBRAMM}: {A} Tunable {QM\slash MM} Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular Systems", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "491--505", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000491000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zerbetto:2007:TUD, author = "Francesco Zerbetto", title = "Towards Understanding Different Spatial and Temporal Scales", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "506--512", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000506000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Elstner:2007:SPT, author = "M. Elstner and M. Hoffmann and M. Wanko", title = "Simulation of Proton Transfer Processes and Excited-State Properties in Proteins with {QM\slash MM} Methods", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "513--519", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000513000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zannoni:2007:CSL, author = "Claudio Zannoni", title = "Computer Simulation of Liquid Crystal Materials: From Generic to Specifically Decorated Molecular Models", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "520--525", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000520000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Serrano-Andres:2007:BPC, author = "Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Daniel Roca-Sanju{\'a}n and Gloria Olaso-Gonz{\'a}lez and Mercedes Rubio", title = "Bioexcimers as Precursors of Charge Transfer and Reactivity in Photobiology", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "526--532", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000526000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Paspalakis:2007:CIP, author = "Emmanuel Paspalakis and Constantinos Simserides and Andreas F. Terzis", title = "Controlled Intersubband Population Dynamics in a Semiconductor Quantum Well", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "533--540", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000533000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Thanopulos:2007:LID, author = "Ioannis Thanopulos", title = "Laser-Induced Dynamical Chirality and Intramolecular Energy Flow in the {CH} Chromophore", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "541--551", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000541000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Muller:2007:HEQ, author = "Carsten M{\"u}ller and Guido R. Mocken and Karen Z. Hatsagortsyan and Christoph H. Keitel", title = "High-energy Quantum Dynamics in Ultra-Intense Laser Pulses", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "552--559", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000552000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nicolaides:2007:IME, author = "Cleanthes A. Nicolaides and Theodoros Mercouris and Yannis Komninos", title = "Ab Initio Many-Electron Calculation of Hyperfast Time-Resolved Coherent Excitation and Decay of Polyelectronic Atoms", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "560--569", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000560000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{vanderZwan:2007:TIM, author = "Elmar V. van der Zwan and Manfred Lein", title = "Tomographic Imaging of Molecular Orbitals in Length and Velocity Form", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "570--575", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000570000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Gonzalez:2007:LCW, author = "Leticia Gonz{\'a}lez and Tam{\'a}s Rozgonyi and David Ambrosek and Guillermo P{\'e}rez-Hern{\'a}ndez", title = "Laser Control of Wavepacket Photodissociation and Photoisomerization Dynamics in Isolated Molecules", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "576--585", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000576000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Batzias:2007:TSF, author = "Fragiskos Batzias", title = "Two-Step Fuzzy Multicriteria Ranking of Whole Cells Immobilization Methods for Biosensor\slash Biocatalyst Selection\slash Synthesis", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "586--595", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000586000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nandy:2007:MCD, author = "A. Nandy", title = "Mathematical Characterization of {DNA} Sequences --- Towards New Directions", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "596--602", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000596000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ruta:2007:RSD, author = "Dymitr Ruta and Bogdan Gabrys", title = "Reducing Spatial Data Complexity for Classification Models", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "603--613", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000603000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Persson:2007:ESS, author = "Ingmar Persson", title = "Experimental Structural Studies of Solutes in Aqueous Solution", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "614--620", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000614000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Marcos:2007:CMSa, author = "E. S{\'a}nchez Marcos and E. C. Beret and J. M. Mart{\'\i}nez and R. R. Pappalardo and R. Ayala and A. Mu{\~n}oz-P{\'a}ez", title = "Coupling {MD} Simulations and {X-ray} Absorption Spectroscopy to Study Ions in Solution", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "621--626", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000621000001&idtype=cvips", acknowledgement = ack-nhfb, remark = "This appears to be a duplicate of \cite{Marcos:2007:CMSb}.", } @InProceedings{Caballero-Gil:2007:GBI, author = "P. Caballero-Gil and A. F{\'u}ster-Sabater", title = "Graph-Based Improvement of Edit Distance Attacks", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "627--635", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000627000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Manias:2007:ESM, author = "E. Manias and Alexei M. Kisselev", title = "Equation-of-State Model for Temperature-Responsive Polymers with Tunable Response Onset", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "636--651", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000636000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Khokhlov:2007:CDCa, author = "Alexei R. Khokhlov and Yury A. Kriksin and Igor Ya. Erukhimovich and Pavel G. Khalatu", title = "Computer Design of Copolymers with Desired Functionalities: Microphase Separation in Diblock Copolymers with Amphiphilic Block", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "652--658", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000652000001&idtype=cvips", acknowledgement = ack-nhfb, remark = "This appears to be a duplicate of \cite{Khokhlov:2007:CDCb}.", } @InProceedings{Li:2007:SBE, author = "Yiming Li and Shao-Ming Yu and Yi-Ting Kuo and Yih-Lang Li", title = "Simulation-Based Evolutionary Method in Antenna Design Optimization for {WLAN} and Wireless Communication Applications", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "659--670", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000659000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Li:2007:EED, author = "Yiming Li and Su-Yun Chiang and Kuen-Ying Liou", title = "Evolutionary Estimation of Diffusion Models in Multi-Generation {NAND} Flash Memory Using Genetic Algorithm", crossref = "Maroulis:2007:CMS", volume = "1", publisher = pub-AIP, address = pub-AIP:adr, pages = "671--676", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000001000671000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Maroulis:2007:RBH, author = "George Maroulis and Ajit J. Thakkar and K. J. Murakami", title = "The {Rodney Bartlett Honor Symposium}", crossref = "Simos:2007:CMS", volume = "2A", pages = "3--5", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000003000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bacalis:2007:UFA, author = "Naoum C. Bacalis", title = "Utilizing the Fact that Among All Trial Functions Orthogonal to an Approximate Ground State, {$\Phi^0$}, the closest, {$\Phi^{1+}$} to the Exact First Excited State, {$\psi^1$}, has lower energy than the Exact: {$E[\Phi^{1+}] < E[\psi^1]$}", crossref = "Simos:2007:CMS", volume = "2A", pages = "6--9", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000006000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Basak:2007:ITB, author = "Subhash C. Basak and Brian D. Gute and Kevin T. Geiss and Frank A. Witzmann", title = "Information-Theoretic Biodescriptors for Proteomics Maps: Applications to Rodent Hepatotoxicity", crossref = "Simos:2007:CMS", volume = "2A", pages = "10--13", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000010000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Begue:2007:MIS, author = "Didier B{\'e}gu{\'e} and Claude Pouchan", title = "Modeling the {IR} Spectra of Acetaldehyde from a New Vibrational Configuration Interaction Method", crossref = "Simos:2007:CMS", volume = "2A", pages = "14--18", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000014000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Dhiflaoui:2007:SSK, author = "J. Dhiflaoui and H. Bouzouita and H. Berriche", title = "Stability and Structure of {Na$^+$ Kr$_n$} ($n =$ 1--20) Clusters", crossref = "Simos:2007:CMS", volume = "2A", pages = "19--22", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000019000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mabrouk:2007:TSC, author = "N. Mabrouk and H. Berriche and F. X. Gadea", title = "Theoretical Study of the {CsLi} Molecule Beyond the {Born--Oppenheimer} Approximation", crossref = "Simos:2007:CMS", volume = "2A", pages = "23--27", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000023000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bielinska-Waz:2007:SDD, author = "P. Bieli{\'n}ska-W{\k{a}}{\.z} and W. Nowak and A. Nandy and S. C. Basak", title = "Similarity and Dissimilarity of {DNA\slash RNA} Sequences", crossref = "Simos:2007:CMS", volume = "2A", pages = "28--30", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000028000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Daskalakis:2007:PDS, author = "Vangelis Daskalakis and Stavros C. Farantos and Constantinos Varotsis", title = "Protein Dynamics and Spectroscopy for Ferryl Intermediate of Cytochrome {\em c\/} Oxidase: {A} Molecular Dynamics Approach", crossref = "Simos:2007:CMS", volume = "2A", pages = "31--34", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000031000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Dkhissi:2007:CTS, author = "Ahmed Dkhissi and Claude Pouchan", title = "Comparative Theoretical Study of Poly[3-(4-Octylphenyl)thiophenes] and Poly[3-(4-octylphenoxy)thiophenes] as Promising Photovoltaic Cells Materials", crossref = "Simos:2007:CMS", volume = "2A", pages = "35--39", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000035000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Domingues:2007:SPHa, author = "Guilherme Domingues and Yoshiyuki Morie and Feng Long Gu and Takeshi Nanri and Kazuaki Murakami", title = "{SMMH} --- {A} Parallel Heuristic for Combinatorial Optimization Problems", crossref = "Simos:2007:CMS", volume = "2A", pages = "40--43", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000040000001&idtype=cvips", acknowledgement = ack-nhfb, remark = "Appears to be duplicate publication of \cite{Domingues:2007:SPHb}.", } @InProceedings{Glaz:2007:IHR, author = "Waldemar G{\l}az and Tadeusz Bancewicz and Jean-Luc Godet and George Maroulis", title = "Induced Hyper-{Rayleigh} Spectra. Theoretical and Numerical Analysis of Spectral Moments", crossref = "Simos:2007:CMS", volume = "2A", pages = "44--47", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000044000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bartlett:2007:RDM, author = "R. J. Bartlett and G. Fagas and J. C. Greer", title = "Reduced Density Matrices in Quantum Electronic Transport", crossref = "Simos:2007:CMS", volume = "2A", pages = "48--51", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000048000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Gu:2007:IPC, author = "Feng Long Gu and Hyacinthe Nzigou M. and Guilherme de Melo Baptista Domingues and Takeshi Nanri and Kazuaki Murakami", title = "Investigating the Performance of Collective Communications on {SMP} Clusters: {A} Case for {\tt MPI\_Allgather}", crossref = "Simos:2007:CMS", volume = "2A", pages = "52--56", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000052000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bai:2007:CCN, author = "Haihua Bai and Chun Li and Hasi Agula and Jirimutu and Jun Wang and Lili Xing", title = "{Cp}-curve, a Novel {$3$-D} Graphical Representation of Proteins", crossref = "Simos:2007:CMS", volume = "2A", pages = "57--60", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000057000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Hohm:2007:TFD, author = "Uwe Hohm", title = "Are There Frame-Distortion Contributions to Collision-Induced Absorption and Collision-Induced Light Scattering?", crossref = "Simos:2007:CMS", volume = "2A", pages = "61--63", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000061000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Honda:2007:IEF, author = "Hiroaki Honda and Tetsuo Hayashi and Yuichi Inadomi and Koji Inoue and Kazuaki J. Murakami", title = "Implementation and Evaluation of {Fock} Matrix Calculation Program on the {Cell Processor}", crossref = "Simos:2007:CMS", volume = "2A", pages = "64--67", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000064000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Karamanis:2007:EDP, author = "Panaghiotis Karamanis and Demetrios Xenides", title = "Electric Dipole Polarizability of Aluminum Phosphide Clusters {Al$_n$ P$_n$ ($n =$ 2--9)} and Electron Delocalization", crossref = "Simos:2007:CMS", volume = "2A", pages = "68--71", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000068000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kosmas:2007:CSD, author = "Agnie Mylona Kosmas and Demetrios K. Papayannis", title = "Computational Studies on Dihalogen Complexes of {N}-methyl Imidazoline-2-thione and {N}-methyl Imidazolidine-2-thione", crossref = "Simos:2007:CMS", volume = "2A", pages = "72--75", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000072000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kosmas:2007:HMN, author = "Agnie M. Kosmas and Antonija Lesar", title = "Halogenated Methyl Nitrates, {CX$_3$ONO$_2$ (X = F, Cl)}. {A} Computational Study of their Properties and Capacity to Act as Sink Compounds in the Troposphere", crossref = "Simos:2007:CMS", volume = "2A", pages = "76--79", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000076000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Lindgren:2007:FTA, author = "Ingvar Lindgren and Sten Salomonson and Daniel Hedendahl", title = "Field-Theoretical Approach to Many-Body Perturbation Theory: Combining {MBPT} and {QED}", crossref = "Simos:2007:CMS", volume = "2A", pages = "80--83", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000080000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Makowski:2007:IAT, author = "Marcin Makowski", title = "Improvements in Algorithms for Two Electron Repulsion Integrals Evaluation in {Gaussian} Type Basis Sets", crossref = "Simos:2007:CMS", volume = "2A", pages = "84--87", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000084000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mestechkin:2007:PMD, author = "M. Mestechkin", title = "Phenomenological and Microscopic Description of Molecular Layer and Crystal Optical Polarization", crossref = "Simos:2007:CMS", volume = "2A", pages = "88--91", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000088000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Minicozzi:2007:RMA, author = "V. Minicozzi and S. Morante and G. C. Rossi and F. Stellato", title = "The r{\^o}le of Metals in Amyloid Aggregation: {A} Test Case for {\em ab initio\/} Simulations", crossref = "Simos:2007:CMS", volume = "2A", pages = "92--97", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000092000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Musia:2007:ECS, author = "Monika Musia", title = "{EOM--CCSDT} Study of the Low-Lying Ionization Potentials of {CO}$_2$, {CS}$_2$ and {OCS}", crossref = "Simos:2007:CMS", volume = "2A", pages = "98--101", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000098000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nakano:2007:SHD, author = "Masayoshi Nakano and Ryohei Kishi and Akihito Takebe and Masahito Nate and Hideaki Takahashi and Takashi Kubo and Kenji Kamada and Koji Ohta and Beno{\^\i}t Champagne and Edith Botek", title = "Second Hyperpolarizabilities ($\gamma$) of 1,3-Dipole Systems: Diradical Character Dependence of $\gamma$", crossref = "Simos:2007:CMS", volume = "2A", pages = "102--105", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000102000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nanri:2007:EPP, author = "Takeshi Nanri and Takeshi Soga and Koji Kurihara and Feng Long Gu and Hiroaki Ishihata and Kazuaki Murakami", title = "Evaluation of the Performance of Parallel Sparse-Matrix Multiplication and the Effect of Dynamic Load-Balancing", crossref = "Simos:2007:CMS", volume = "2A", pages = "106--109", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000106000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Saal:2007:VNM, author = "Amar Saal and Mahfoud Hadj Ben Ali and Ourida Ouamerali", title = "Vibrational Normal Modes Contributions to the Vibrational First Hyperpolarizability in a Sample of {TICT} Molecules", crossref = "Simos:2007:CMS", volume = "2A", pages = "110--113", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000110000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Perera:2007:PQC, author = "Ajith Perera", title = "Predictive Quantum Chemistry: {A} Step Toward ``Chemistry Without Test Tubes''", crossref = "Simos:2007:CMS", volume = "2A", pages = "114--117", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000114000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Pomogaeva:2007:BSP, author = "Anna Pomogaeva and Feng Long Gu and Bernard Kirtman and Yuriko Aoki", title = "Band Structure of Polymer Extracted from Oligomer Calculations", crossref = "Simos:2007:CMS", volume = "2A", pages = "118--121", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000118000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Takami:2007:MPE, author = "Toshiya Takami and Jun Maki and Jun'ichi Ooba and Yuuichi Inadomi and Hiroaki Honda and Ryutaro Susukita and Koji Inoue and Taizo Kobayashi and Rie Nogita and Mutsumi Aoyagi", title = "Multi-physics Extension of {OpenFMO} Framework", crossref = "Simos:2007:CMS", volume = "2A", pages = "122--125", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000122000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Taube:2007:CEF, author = "Andrew G. Taube and Rodney J. Bartlett", title = "{$\Lambda$CCSD(T)} Energies and Forces: Improving Upon {CCSD(T)}", crossref = "Simos:2007:CMS", volume = "2A", pages = "126--129", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000126000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Liu:2007:ICB, author = "Kai Liu and Changhua Luo and Yanliang Ren and Jian Wan and Xin Xu", title = "Implementation of {CCNUGrid}-based Computational Environment for Molecular Modeling", crossref = "Simos:2007:CMS", volume = "2A", pages = "130--134", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000130000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Harris:2007:NYO, author = "Frank E. Harris and John R. Sabin", title = "The {Nils Yngve {\"O}hrn Symposium}", crossref = "Simos:2007:CMS", volume = "2A", pages = "137--137", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000137000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Harris:2007:DCT, author = "Frank E. Harris and John R. Sabin", title = "On a Dynamic Career: {A} Tribute to {Nils Yngve {\"O}hrn}", crossref = "Simos:2007:CMS", volume = "2A", pages = "138--146", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000138000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Andre:2007:QCN, author = "J.-M. Andr{\'e} and M.-Cl. Andr{\'e} and J. G. Fripiat and C. Lambert", title = "Quantum Chemistry and Non-Equilibrium Thermodynamics: Does Chaos Play a Role in Quantum Chemical Calculations?", crossref = "Simos:2007:CMS", volume = "2A", pages = "147--150", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000147000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Gokhberg:2007:MPC, author = "K. Gokhberg and V. Averbukh and V. Vysotskiy and L. S. Cederbaum", title = "Molecular Photoionization Cross-Sections by Application of {Stieltjes} Imaging to {Lanczos} Pseudospectra", crossref = "Simos:2007:CMS", volume = "2A", pages = "151--154", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000151000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Beebe:2007:NDF, author = "Nelson H. F. Beebe", title = "New Directions in Floating-Point Arithmetic", crossref = "Simos:2007:CMS", volume = "2A", pages = "155--158", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000155000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Brandas:2007:RQM, author = "Erkki J. Br{\"a}ndas", title = "Relativity and Quantum Mechanics", crossref = "Simos:2007:CMS", volume = "2A", pages = "159--162", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000159000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Stoyanova:2007:MEB, author = "A. Stoyanova and C. de Graaf and R. Broer", title = "Many-Electron Bands in Transition Metal Compounds", crossref = "Simos:2007:CMS", volume = "2A", pages = "163--166", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000163000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Champagne:2007:COS, author = "Beno{\^\i}t Champagne", title = "Computing Oscillator Strengths and Related Properties", crossref = "Simos:2007:CMS", volume = "2A", pages = "167--170", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000167000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Corongiu:2007:HFH, author = "Giorgina Corongiu and Enrico Clementi", title = "The {Hartree--Fock--Heitler--London} Method with Applications to First and Second Row Diatomic Hydrides and Homopolar Molecules", crossref = "Simos:2007:CMS", volume = "2A", pages = "171--174", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000171000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Cruz:2007:GSE, author = "Salvador A. Cruz and Eugenio Ley-Koo and Remigio Cabrera-Trujillo", title = "Ground State Energy Shift of {He} and {He$^+$} Close to a Surface: {A} Confinement Model", crossref = "Simos:2007:CMS", volume = "2A", pages = "175--178", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000175000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Fripiat:2007:FRM, author = "J. G. Fripiat and J. Delhalle and Frank E. Harris", title = "{Fourier} Representation Methods for {M{\o}ller--Plesset} Perturbation Theory in One-Dimensionally Periodic Systems", crossref = "Simos:2007:CMS", volume = "2A", pages = "179--182", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000179000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Benedikt:2007:OBS, author = "Udo Benedikt and Alexander A. Auer and Frank Jensen", title = "Optimized Basis Sets for Calculating Spin-Spin Coupling Constants", crossref = "Simos:2007:CMS", volume = "2A", pages = "183--186", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000183000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Dahle:2007:EEC, author = "P{\aa}l Dahle and Trygve Helgaker and Dan Jonsson and Peter R. Taylor", title = "Explicit Electron Correlation by a Combined Use of {Gaussian-Type Orbitals} and {Gaussian-Type Geminals}", crossref = "Simos:2007:CMS", volume = "2A", pages = "187--190", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000187000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Jensen:2007:CEP, author = "Hans J{\o}rgen Aagaard Jensen", title = "Can Electron Propagator Methods be Used to Improve Polarization Propagator Methods?", crossref = "Simos:2007:CMS", volume = "2A", pages = "191--192", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000191000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Hoggan:2007:TWQ, author = "Philip E. Hoggan", title = "Trial Wavefunctions for Quantum {Monte Carlo} Simulations with Numerically Stable Analytical Gradients over Exponential Type Orbitals", crossref = "Simos:2007:CMS", volume = "2A", pages = "193--196", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000193000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kaijser:2007:TQL, author = "Per Kaijser", title = "Three Quantum Leaps in the Development of Information Security", crossref = "Simos:2007:CMS", volume = "2A", pages = "197--199", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000197000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kirtman:2007:VPA, author = "Bernard Kirtman and Michael Springborg", title = "Vector Potential Approach for Response of Infinite Periodic Systems to Electric Fields", crossref = "Simos:2007:CMS", volume = "2A", pages = "200--205", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000200000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Karpfen:2007:CMS, author = "Alfred Karpfen and Eugene S. Kryachko", title = "The Concept of Molecular Shape Response Quantified within Force Field Approach", crossref = "Simos:2007:CMS", volume = "2A", pages = "206--209", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000206000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Aspuru-Guzik:2007:RDQ, author = "Alan Aspuru-Guzik and Brian Austin and Dominik Domin and Peter T. A. Galek and Nicholas Handy and Rajendra Prasad and Romelia Salomon-Ferrer and Naoto Umezawa and William A. {Lester, Jr.}", title = "Recent Developments in Quantum {Monte Carlo}: Methods and Applications", crossref = "Simos:2007:CMS", volume = "2A", pages = "210--211", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000210000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Linderberg:2007:SYO, author = "Jan Linderberg", title = "The Science of {Yngve {\"O}hrn}", crossref = "Simos:2007:CMS", volume = "2A", pages = "212--215", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000212000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Malinovskaya:2007:CPA, author = "Svetlana A. Malinovskaya", title = "Chirped Pulse Adiabatic Passage in {CARS} for Imaging of Biological Structure and Dynamics", crossref = "Simos:2007:CMS", volume = "2A", pages = "216--218", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000216000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Hudock:2007:FPD, author = "Hanneli R. Hudock and Benjamin G. Levine and Alexis L. Thompson and Todd J. Martinez", title = "First Principles Dynamics of Photoexcited {DNA} and {RNA} Bases", crossref = "Simos:2007:CMS", volume = "2A", pages = "219--222", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000219000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Rehman:2007:TPC, author = "M. Rehman and L. Olsen and K. V. Mikkelsen", title = "Two-Photon Cross-Sections of Photosensitizers in Vacuum, in Solution and within Proteins", crossref = "Simos:2007:CMS", volume = "2A", pages = "223--226", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000223000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Sarma:2007:LCP, author = "Manabendra Sarma and Raman K. Singh and Manoj K. Mishra", title = "Local Complex Potential Based Time Dependent Wave Packet Approach to Calculation of Vibrational Excitation Cross-sections in {e--N$_2$}, {e--H}$_2$ and {e--CO} Scattering", crossref = "Simos:2007:CMS", volume = "2A", pages = "227--230", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000227000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mitin:2007:ADE, author = "Alexander V. Mitin", title = "Accurate Dissociation Energies of {He$_2$} and {Be$_2$} Calculated by {MRCI} Method", crossref = "Simos:2007:CMS", volume = "2A", pages = "231--234", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000231000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mujica:2007:NAE, author = "Vladimiro Mujica and Thorsten Hansen and Mark A. Ratner", title = "Non-Adiabatic Effects in Electron Tunneling in Molecular Junctions", crossref = "Simos:2007:CMS", volume = "2A", pages = "235--237", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000235000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ortiz:2007:EPT, author = "J. V. Ortiz", title = "Electron Propagator Theory and the Development of Chemical Intuition", crossref = "Simos:2007:CMS", volume = "2A", pages = "238--240", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000238000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Patterson:2007:QOE, author = "Charles H. Patterson and S. Galami{\'c}-Mulaomerovi{\'c}", title = "Quasiparticle and Optical Excitations in Solid {Ne} and {Ar}: {\em GW\/} and {\em BSE\/} Approximations", crossref = "Simos:2007:CMS", volume = "2A", pages = "241--244", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000241000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Quack:2007:RRQ, author = "Martin Quack", title = "Recent Results in Quantum Chemical Kinetics from High Resolution Spectroscopy", crossref = "Simos:2007:CMS", volume = "2A", pages = "245--248", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000245000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Rabitz:2007:WDC, author = "Herschel Rabitz", title = "Why Does Controlling Quantum Phenomena Appear Easy to Achieve?", crossref = "Simos:2007:CMS", volume = "2A", pages = "249--251", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000249000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Matveev:2007:RGD, author = "Alexei V. Matveev and Notker R{\"o}sch", title = "Response to Geometric Distortions from Atom-Based Relativistic Projection on Electronic States", crossref = "Simos:2007:CMS", volume = "2A", pages = "252--255", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000252000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Simons:2007:HDL, author = "Jack Simons", title = "How Do Low-energy (0.1--2 {eV}) Electrons Cause {DNA} Strand Breaks?", crossref = "Simos:2007:CMS", volume = "2A", pages = "256--259", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000256000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Stolterfoht:2007:EIE, author = "N. Stolterfoht and R. Cabrera-Trujillo and Y. {\"O}hrn and E. Deumens and R. Hoekstra and J. R. Sabin", title = "Enormous Isotope Effects on Charge Transfer in Slow Collisions of {He$^{2+}$} with {H}, {D}, and {T}", crossref = "Simos:2007:CMS", volume = "2A", pages = "260--263", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000260000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Temme:2007:LRW, author = "F. P. Temme", title = "Limitations of {Racah--Wigner} Algebra in {S}$_n$-Invariant Theoretic Modelling of {NMR} Spin Dynamics via Dual Tensorial Sets", crossref = "Simos:2007:CMS", volume = "2A", pages = "264--268", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000264000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Gonzalez:2007:CSC, author = "Olmo Gonz{\'a}lez and Manuel Combes and Cristian Gleason and G. Hinojosa and R. Cabrera-Trujillo", title = "Cross Sections for {C}$^+$ and {O}$^+$ Production in the Collision of {CO}$_2^+$ Ions with Atomic {He}", crossref = "Simos:2007:CMS", volume = "2A", pages = "269--273", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000269000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Voloshina:2007:ECE, author = "Elena Voloshina and Beate Paulus", title = "Electron-Correlation Effects in Metals from First Principles: a Multi-Reference Incremental Scheme", crossref = "Simos:2007:CMS", volume = "2A", pages = "274--277", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000274000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zheng:2007:LDE, author = "Xuehe Zheng and Ngan M. Ly and Alexei A. Stuchebrukhov", title = "Long-Distance Electron Transfer Coupled to Proton Pumping and Energy Transduction in Biological Systems: {A} Semiempirical First-Principles Approach", crossref = "Simos:2007:CMS", volume = "2A", pages = "278--281", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000278000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Castet:2007:MSSb, author = "Fr{\'e}d{\'e}ric Castet and Beno{\^\i}t Champagne and Masayoshi Nakano and Hideaki Takahashi", title = "Multi-Scale Simulations For Materials and Life Sciences", crossref = "Simos:2007:CMS", volume = "2A", pages = "285--286", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000285000001&idtype=cvips", acknowledgement = ack-nhfb, remark = "This appears to be a duplicate of \cite{Castet:2007:MSSb}.", } @InProceedings{Aiga:2007:DFT, author = "Fumihiko Aiga and Hiroki Iwanaga and Akio Amano", title = "Density Functional Theory Investigation of {Eu(III)} Complexes for Fluorescence Compounds", crossref = "Simos:2007:CMS", volume = "2A", pages = "287--290", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000287000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Calzado:2007:ADH, author = "Carmen J. Calzado and Jean-Paul Malrieu and Daniel Maynau", title = "Approaches to Dealing with High-Sized Polynuclear Systems with {\em ab initio\/} Methods", crossref = "Simos:2007:CMS", volume = "2A", pages = "291--294", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000291000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Aurel:2007:VBM, author = "Philippe Aurel and Alain Fritsch and Laurent Ducasse and Mathieu Linares and J{\'e}r{\^o}me Cornil and David Beljonne and Fr{\'e}d{\'e}ric Castet", title = "A Valence Bond Model to Evaluate Electronic Parameters for Charge Transport in Organic Aggregates", crossref = "Simos:2007:CMS", volume = "2A", pages = "295--298", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000295000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Curutchet:2007:TBV, author = "Carles Curutchet and Vincenzo Russo and Benedetta Mennucci", title = "Through-bond Versus Through-Space Contributions on Excitation Energy Transfer in Condensed Phase", crossref = "Simos:2007:CMS", volume = "2A", pages = "299--302", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000299000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Dive:2007:AQC, author = "Georges Dive and Dominique Dehareng", title = "Applied Quantum Chemistry to Design Antibiotics", crossref = "Simos:2007:CMS", volume = "2A", pages = "303--305", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000303000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ehara:2007:POL, author = "Masahiro Ehara and Hiroshi Nakatsuji", title = "Photochemistry of Organic Light-Emitting Diodes", crossref = "Simos:2007:CMS", volume = "2A", pages = "306--310", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000306000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Fukunishi:2007:SBD, author = "Yoshifumi Fukunishi", title = "Structure-based Drug Screening and Ligand-Based Drug Screening Toward Protein-Compound Network", crossref = "Simos:2007:CMS", volume = "2A", pages = "311--314", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000311000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Guallar:2007:QMS, author = "Victor Guallar", title = "{QMMM} Methods for the Spin Density in Heme Compound {I}", crossref = "Simos:2007:CMS", volume = "2A", pages = "315--317", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000315000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Guthmuller:2007:NOP, author = "J. Guthmuller and D. Simon", title = "Nonlinear Optical Properties of Conjugated Molecules Studied by Time-Dependent Density Functional Theory", crossref = "Simos:2007:CMS", volume = "2A", pages = "318--321", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000318000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Sugiyama:2007:TSD, author = "Ayumu Sugiyama and Keigo Nishikawa and Tetsunori Yamamoto and Acep Purqon and Kiyoshi Nishikawa and Hidemi Nagao", title = "Theoretical Studies on Docking Dynamics and Electronic Structure in Metalloprotein Complexes", crossref = "Simos:2007:CMS", volume = "2A", pages = "322--325", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000322000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Andreu:2007:IHD, author = "R. Andreu and M. J. Blesa and S. Franco and J. Gar{\'\i}n and J. Orduna", title = "{\em Ab Initio\/} {HF} and {DFT} Calculation of the Second Order {NLO} Response of Tetrathiafulvalene and 1,3-Dithiole Derivatives", crossref = "Simos:2007:CMS", volume = "2A", pages = "326--329", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000326000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Luis:2007:TVI, author = "Josep M. Luis and Miquel Torrent-Sucarrat and Ove Christiansen and Bernard Kirtman", title = "Treatment of Vibronic Interactions Using Variational Methods for Nuclear Motion", crossref = "Simos:2007:CMS", volume = "2A", pages = "330--333", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000330000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kitagawa:2007:GOS, author = "Y. Kitagawa and T. Saito and Y. Nakanishi and M. Ito and M. Shoji and K. Koizumi and S. Yamanaka and T. Kawakami and M. Okumura and K. Yamaguchi", title = "Geometry Optimization without Spin Contamination Error --- Approximately Spin Projected Optimization Method", crossref = "Simos:2007:CMS", volume = "2A", pages = "334--337", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000334000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kobayashi:2007:ISU, author = "Takao Kobayashi and Motoyuki Shiga and Akinori Murakami and Shinichiro Nakamura", title = "{\em Ab initio\/} Study of Ultrafast Photochemical Ring-Opening Reaction of 1,3-Cyclohexadiene", crossref = "Simos:2007:CMS", volume = "2A", pages = "338--341", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000338000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Matubayasi:2007:FES, author = "Nobuyuki Matubayasi", title = "Free Energy of Solvation in the Energetic Perspective", crossref = "Simos:2007:CMS", volume = "2A", pages = "342--345", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000342000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mennucci:2007:HME, author = "Benedetta Mennucci and Carles Curutchet and Roberto Cammi and Gregory D. Scholes", title = "How the Molecular Environment Controls Excitation Energy Transfer and Light Harvesting: a Quantum Mechanical Model", crossref = "Simos:2007:CMS", volume = "2A", pages = "346--349", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000346000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mikkelsen:2007:TMS, author = "Kurt V. Mikkelsen", title = "Theoretical Methods for Structured Environments", crossref = "Simos:2007:CMS", volume = "2A", pages = "350--354", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000350000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zdetsis:2007:SP, author = "Aristides Zdetsis", title = "Symposium 2 Preface", crossref = "Simos:2007:CMS", volume = "2A", pages = "357--358", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000357000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Magri:2007:CGN, author = "Rita Magri and F. Iori and E. Degoli and O. Pulci and S. Ossicini", title = "Codoping goes Nano: Structural and Optical Properties of Boron and Phosphorus Codoped Silicon Nanocrystals", crossref = "Simos:2007:CMS", volume = "2A", pages = "359--362", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000359000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kulkova:2007:IIS, author = "Svetlana E. Kulkova and Sergey S. Kulkov and Sergey V. Eremeev and Dmitry I. Bazhanov", title = "Ab-initio Investigations of Surface Electronic Structure and Metal-Hydrogen Interaction in Titanium- and Palladium-Based Alloys", crossref = "Simos:2007:CMS", volume = "2A", pages = "363--366", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000363000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Baranek:2007:TSS, author = "Ph. Baranek and L. Gauthier and M. Marrony", title = "Theoretical Study of Sulphur Interaction with Ceria", crossref = "Simos:2007:CMS", volume = "2A", pages = "367--370", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000367000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Patterson:2007:ESV, author = "Charles H. Patterson and Andrew D. Rowan", title = "Electronic Structure and Vibrational Spectra of Magnetite", crossref = "Simos:2007:CMS", volume = "2A", pages = "371--374", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000371000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Koukaras:2007:HSF, author = "E. N. Koukaras and A. D. Zdetsis and C. S. Garoufalis", title = "High-stability Finite-Length Silicon Nanowires: {A} Real Space Theoretical Study", crossref = "Simos:2007:CMS", volume = "2A", pages = "375--378", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000375000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Baranek:2007:PDP, author = "Ph. Baranek", title = "Pressure Driven Phase Transitions of Ferroelectric {KNb$_3$}: {A} Hybrid Functional Approach", crossref = "Simos:2007:CMS", volume = "2A", publisher = pub-AIP, address = pub-AIP:adr, pages = "379--382", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000379000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Zdetsis:2007:AFK, author = "Aristides D. Zdetsis", title = "Is Aromaticity and Fluxionality the Key to Magicity of {Si$_6$} Cluster?", crossref = "Simos:2007:CMS", volume = "2A", pages = "383--386", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", acknowledgement = ack-nhfb, } @InProceedings{Eremeev:2007:IES, author = "S. V. Eremeev and S. E. Kulkova and I. Yu. Smolin", title = "Investigation of the Electronic Structure and Magnetic Properties of {Heusler} Half-Metallic Alloys at Surfaces and Interfaces", crossref = "Simos:2007:CMS", volume = "2A", pages = "387--390", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000387000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Baranek:2007:RIV, author = "Ph. Baranek and M. Marrony", title = "{Raman} and infrared vibrational properties of the protonic defect in the {Ba{\em M\/}O$_3$ ($M =$ Zr, Ce)} perovskites: a quantum mechanical study of protonic diffusion mechanisms", crossref = "Simos:2007:CMS", volume = "2A", pages = "391--394", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000391000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Koukaras:2007:ESP, author = "Emmanuel N. Koukaras and Aristides D. Zdetsis", title = "Electronic and Structural Properties of {M@Si$_{12}$} and {M@Si$_{12}$H$_{12}$} Clusters, {$M =$ Ni, Zn}", crossref = "Simos:2007:CMS", volume = "2A", pages = "395--398", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000395000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bitsanis:2007:SCM, author = "Ioannis A. Bitsanis and Evangelos Manias", title = "Symposium 3: Computational Methods in Chemical Engineering: Physical Chemistry", crossref = "Simos:2007:CMS", volume = "2A", pages = "401--403", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000401000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Decterov:2007:MVA, author = "Sergei A. Decterov and A. Nicholas Grundy and In-Ho Jung and Arthur D. Pelton", title = "Modeling the Viscosity of Aluminosilicate Melts", crossref = "Simos:2007:CMS", volume = "2A", pages = "404--407", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000404000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Makrodimitri:2007:MMP, author = "Zoi A. Makrodimitri and Ioannis G. Economou", title = "Molecular Modeling of Polydimethylsiloxane Mixtures", crossref = "Simos:2007:CMS", volume = "2A", pages = "408--411", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000408000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Verros:2007:PCC, author = "G. D. Verros and T. Latsos and K. E. Anagnostou and P. Avlakiotis and C. Chaikalis and C. Liolios and D. Antoniou and S. Kotsopoulos and P. Arsenos", title = "Physico-chemical Characteristics of Thermopylae Natural Hot Water Springs in Central {Greece}: Chemical Geothermometry", crossref = "Simos:2007:CMS", volume = "2A", pages = "412--415", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000412000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Khokhlov:2007:CDCb, author = "Alexei R. Khokhlov and Yury A. Kriksin and Igor Ya. Erukhimovich and Pavel G. Khalatur", title = "Computer Design of Copolymers with Desired Functionalities: Microphase Separation in Diblock Copolymers with Amphiphilic Block", crossref = "Simos:2007:CMS", volume = "2A", pages = "416--422", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000416000001&idtype=cvips", acknowledgement = ack-nhfb, remark = "This appears to be a duplicate of \cite{Khokhlov:2007:CDCa}.", } @InProceedings{Efthymiopoulos:2007:CPD, author = "Pavlos Efthymiopoulos and Marios Kosmas", title = "Conformational Properties of Dendritic Homopolymers with Interacting Branching Points", crossref = "Simos:2007:CMS", volume = "2A", pages = "423--427", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000423000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Rissanou:2007:CTM, author = "A. N. Rissanou and S. H. Anastasiadis and I. A. Bitsanis", title = "Conformational Transitions of a Model Polymeric System near Attractive Surfaces: a {Monte Carlo} Study", crossref = "Simos:2007:CMS", volume = "2A", pages = "428--431", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000428000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Sheka:2007:OEN, author = "Elena F. Sheka", title = "Odd Electrons of Nanomaterials: {A} New Approach to Computational Chemical Engineering", crossref = "Simos:2007:CMS", volume = "2A", pages = "432--435", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000432000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kritikos:2007:TSA, author = "Georgios Kritikos and Andreas F. Terzis", title = "Theoretical Study of Adsorption of Star-Polymers by Mean Field Theory", crossref = "Simos:2007:CMS", volume = "2A", pages = "436--439", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000436000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Verros:2007:VGR, author = "George D. Verros", title = "On the Validity of the Geometric Rule in Multi-component Diffusion", crossref = "Simos:2007:CMS", volume = "2A", pages = "440--443", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000440000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Yiannourakou:2007:PEC, author = "Marianna Yiannourakou and Ioannis Bitsanis and Ioannis Economou", title = "Phase Equilibrium of Colloid Systems with Particle Size Dispersity: a {Monte Carlo} Study", crossref = "Simos:2007:CMS", volume = "2A", pages = "444--447", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000444000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Yiannourakou:2007:CPE, author = "Marianna Yiannourakou and Luca Marsella and Fr{\'e}d{\'e}rick de Meyer and Berend Smit", title = "Clustering of Proteins Embedded in Lipid Bilayers: a {Monte Carlo} Study", crossref = "Simos:2007:CMS", volume = "2A", pages = "448--451", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000448000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bieniasz:2007:PIS, author = "L. K. Bieniasz and D. Britz", title = "Preface: {International Symposium on Computational Electrochemistry}", crossref = "Simos:2007:CMS", volume = "2A", pages = "455--456", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000455000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Baronas:2007:CMA, author = "Romas Baronas and Feliksas Ivanauskas and Juozas Kulys", title = "Computational Modelling of Amperometric Enzyme Electrodes with Selective and Perforated Membranes", crossref = "Simos:2007:CMS", volume = "2A", pages = "457--460", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000457000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Jakubowska:2007:SPD, author = "M. Jakubowska and B. Ba and E. Niewiara and W. Reczy{\'n}ski and W. W. Kubiak", title = "Signal Processing in {DP} and {NP} Voltammetry by Means of a Dedicated Mother Wavelet", crossref = "Simos:2007:CMS", volume = "2A", pages = "461--464", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000461000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bozzini:2007:TIE, author = "Benedetto Bozzini and Deborah Lacitignola and Ivonne Sgura", title = "{Turing} Instability in an Electrodeposition Morphogenesis Model: An Analytical, Numerical and Experimental Study", crossref = "Simos:2007:CMS", volume = "2A", pages = "465--468", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000465000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Carvalho:2007:UDS, author = "R. H. Carvalho and M. A. N. D. A. Lemos and F. Lemos and F. Ram{\^o}a Ribeiro", title = "Using Digital Simulation to Study Hydroquinone Oxidation on Porous Electrodes by Cyclic Voltammetry", crossref = "Simos:2007:CMS", volume = "2A", pages = "469--472", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000469000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Filipek:2007:NMA, author = "R. Filipek and K. Szyszkiewicz and M. Danielewski and A. Lewenstam", title = "Numerical Method and Analysis of Consistency for Electrodiffusion Problem", crossref = "Simos:2007:CMS", volume = "2A", pages = "473--476", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000473000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Daasbjerg:2007:ITS, author = "Kim Daasbjerg and Umberto Del Pennino and Valentina De Renzi and Claudio Fontanesi and Francesca Parenti and Augusto Rastelli", title = "An Ab-Initio Theoretical Study of the Electrochemical Grafting Process of Alkynil(aryl)iodonium Salts on Glassy Carbon Surfaces", crossref = "Simos:2007:CMS", volume = "2A", pages = "477--480", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000477000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Minami:2007:CSI, author = "Yusuke Minami and Albert J. Fry", title = "Computational Study of the Interactions Between Electrochemically-Generated 1,4-Dinitrobenzene Dianion and Substituted Imidazolium Ions", crossref = "Simos:2007:CMS", volume = "2A", pages = "481--484", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000481000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nechaev:2007:QCS, author = "I. Nechaev and A. Vvedenskii and S. Grushevskaya", title = "Quantum Chemical Study of {Cl$^-$} Anion Adsorption on Low-Index Faces of {Cu}, {Ag} and {Au} from Aqueous Solutions", crossref = "Simos:2007:CMS", volume = "2A", pages = "485--487", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000485000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nechaev:2007:ESF, author = "I. Nechaev and V. Sokova and A. Vvedenskii and S. Grushevskaya", title = "Electronic Structure of Five-Atomic Thickness {Cu}, {Ag}, {Au} and {Pd} Films with Adsorbed Chloride Anion", crossref = "Simos:2007:CMS", volume = "2A", pages = "488--490", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000488000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ryan:2007:UFA, author = "Michael D. Ryan and Robert L. Keesey", title = "Use of Factor Analysis in Multi-Electron Spectroelectrochemistry", crossref = "Simos:2007:CMS", volume = "2A", pages = "491--494", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000491000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Uudsemaa:2007:IAC, author = "Merle Uudsemaa and Toomas Tamm", title = "Inclusion of Additional Coordination Sphere into Cluster-Model Redox Potential Calculations", crossref = "Simos:2007:CMS", volume = "2A", pages = "495--499", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000495000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Trauble:2007:NBC, author = "Markus Tr{\"a}uble and Carolina Nunes Kirchner and Gunther Wittstock", title = "Nonlinear Boundary Conditions in Simulations of Electrochemical Experiments Using the Boundary Element Method", crossref = "Simos:2007:CMS", volume = "2A", pages = "500--503", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000500000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Damme:2007:NSM, author = "S. Van Damme and J. Deconinck", title = "Numerical Simulation of Mass Transport in Electrochemical Systems Based on the Mean Spherical Approximation", crossref = "Simos:2007:CMS", volume = "2A", pages = "504--507", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000504000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Nikolic:2007:PSM, author = "Sonja Nikoli{\'c}", title = "Preface of the 5$^{\rm th}$ Symposium on Mathematical Chemistry", crossref = "Simos:2007:CMS", volume = "2A", pages = "511--512", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000511000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Mezey:2007:DCT, author = "Paul G. Mezey", title = "On Discrete to Continuum Transformations and the Universal Molecule Model --- {A} Mathematical Chemistry Perspective of Molecular Families", crossref = "Simos:2007:CMS", volume = "2A", pages = "513--516", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000513000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Fowler:2007:EGM, author = "P. W. Fowler", title = "Energies of Graphs and Molecules", crossref = "Simos:2007:CMS", volume = "2A", pages = "517--520", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000517000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Basic:2007:MAH, author = "Ivan Basic and Damir Nadramija and Mario Flajslik and Dragan Ami{\'c} and Bono Luci{\'c}", title = "Modeling Anti-{HIV} Activity of {HEPT} Derivatives Revisited. Multiregression Models Are Not Inferior Ones", crossref = "Simos:2007:CMS", volume = "2A", pages = "521--523", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000521000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Janezic:2007:MMN, author = "Dusanka Janezic and Janez Konc and Matej Praprotnik and Matej Penca and Ksenija Poljanec", title = "Molecular Modeling --- {A} New Approach", crossref = "Simos:2007:CMS", volume = "2A", pages = "524--527", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000524000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Iliev:2007:SIL, author = "Valentin Vankov Iliev", title = "On Some Isomers of the Linear Alkanes", crossref = "Simos:2007:CMS", volume = "2A", pages = "528--531", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000528000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Krygowski:2007:AWD, author = "Tadeusz M. Krygowski and Halina Szaty{\l}owicz", title = "Aromaticity --- What Does It Mean?", crossref = "Simos:2007:CMS", volume = "2A", pages = "532--535", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000532000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Pipek:2007:QMO, author = "J{\'a}nos Pipek", title = "Quantum Mechanical Operators in Multiresolution {Hilbert} Spaces", crossref = "Simos:2007:CMS", volume = "2A", pages = "536--539", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000536000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Pogliani:2007:ONC, author = "Lionello Pogliani", title = "Old and New Concepts in Chemical Graph Theory", crossref = "Simos:2007:CMS", volume = "2A", pages = "540--543", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000540000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Basak:2007:QCF, author = "Subhash C. Basak and Brian D. Gute and Gregory D. Grunwald", title = "Quantitative Comparison of Five Molecular Structure Spaces in Selecting Analogs of Chemicals", crossref = "Simos:2007:CMS", volume = "2A", pages = "544--547", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000544000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Basak:2007:PSM, author = "Subhash C. Basak and Denise Mills and Douglas M. Hawkins and Jessica J. Kraker", title = "Proper Statistical Modeling and Validation in {QSAR}: {A} Case Study in the Prediction of Rat Fat-Air Partitioning", crossref = "Simos:2007:CMS", volume = "2A", pages = "548--551", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000548000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Jako:2007:GBD, author = "{\'E}ena Jak{\'o}", title = "Generalized {Boolean} Descriptors for Biological Macromolecules", crossref = "Simos:2007:CMS", volume = "2A", pages = "552--554", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000552000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kim:2007:SAM, author = "Tai-Hoon Kim", title = "Symposium 6: Approaches and Methods of Security Engineering", crossref = "Simos:2007:CMS", volume = "2A", pages = "557--557", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000557000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Lee:2007:HPM, author = "Dong-Young Lee and Minsoo Kim", title = "Hierarchical Policy Model for Managing Heterogeneous Security Systems", crossref = "Simos:2007:CMS", volume = "2A", pages = "558--562", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000558000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Song:2007:RBC, author = "Jae-Gu Song and Gil-Cheol Park and Seoksoo Kim", title = "{RFID} Based Context Information Security System Architecture for Securing Personal Information under Ubiquitous Environment", crossref = "Simos:2007:CMS", volume = "2A", pages = "563--566", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000563000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kim:2007:AAR, author = "Wankyung Kim and Wooyoung Soh", title = "Applying Association Rule of the Data Mining Method for the Network Event Analysis", crossref = "Simos:2007:CMS", volume = "2A", pages = "567--570", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000567000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Ko:2007:SRT, author = "Hoon Ko and Jiyeon Kim and Jongjin Jung and Susan Joe and Yongjun Lee and Yoonseok Chang", title = "A Study on the {RFID} Tag Encryption using Fast {SEED}", crossref = "Simos:2007:CMS", volume = "2A", pages = "571--574", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000571000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Kim:2007:MOB, author = "Jiyeon Kim and Jongjin Jung and Ukjae Ryu and Hoon Ko and Susan Joe and Yongjun Lee and Boyeon Kim and Yunseok Chang and Kyoonha Lee", title = "Multiple Object Based {RFID} System Using Security Level", crossref = "Simos:2007:CMS", volume = "2A", pages = "575--578", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000575000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Garavelli:2007:MCM, author = "Marco Garavelli", title = "Modelling Complex Molecular and Biomaterial Systems: Simulation of Reactive Processes, Methodological Advances and Interplay with the Experiments", crossref = "Simos:2007:CMS", volume = "2A", pages = "581--582", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000581000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Bearpark:2007:CCE, author = "Michael J. Bearpark and Francois Ogliaro and Thom Vreven and Martial Boggio-Pasqua and Michael J. Frisch and Susan M. Larkin and Michael A. Robb", title = "{CASSCF} Calculations for Excited States of Large Molecules: Choosing when to use the {RASSCF}, {ONIOM} and {MMVB} Approximations", crossref = "Simos:2007:CMS", volume = "2A", pages = "583--585", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000583000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Blancafort:2007:BDE, author = "Llu{\'\i}s Blancafort and David Asturiol and Annapaola Migani and Monika Koby{\l}ecka and Janusz Rak", title = "Benign and Degrading Excited-State Processes of {DNA} Nucleobases and their Derivatives", crossref = "Simos:2007:CMS", volume = "2A", pages = "586--588", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000586000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Buma:2007:MSF, author = "Wybren Jan Buma and Mattijs de Groot and Anouk M. Rijs", title = "Molecular Structure and Function Probed by High-Resolution Spectroscopy", crossref = "Simos:2007:CMS", volume = "2A", pages = "589--592", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000589000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Carloni:2007:MSS, author = "Paolo Carloni", title = "Molecular Simulation Studies of Proteins Involved in Parkinson's Disease", crossref = "Simos:2007:CMS", volume = "2A", pages = "593--593", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000593000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Castano:2007:RIS, author = "Obis Casta{\~n}o and Unai Sancho and Marco Garavelli and Massimo Olivucci and Luis Manuel Frutos", title = "The Role of Intersection Space Segments in Photochemical Reactions", crossref = "Simos:2007:CMS", volume = "2A", pages = "594--597", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000594000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Cavalli:2007:PCP, author = "Andrea Cavalli and Anna Berteotti and Davide Branduardi and Francesco L. Gervasio and Maurizio Recanatini and Michele Parrinello", title = "Protein Conformational Plasticity: the ``off-on'' Switching Movement in {Cdk5}", crossref = "Simos:2007:CMS", volume = "2A", pages = "598--598", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000598000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Cimiraglia:2007:CCE, author = "Renzo Cimiraglia and Celestino Angeli", title = "The Calculation of the Correlation Energy in Ground and Excited States: the $n$-Electron Valence State Perturbation Theory Approach", crossref = "Simos:2007:CMS", volume = "2A", pages = "599--602", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000599000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Semeraro:2007:AMD, author = "Monica Semeraro and Serena Silvi and Alberto Credi", title = "Artificial Molecular Devices and Machines Driven by Light", crossref = "Simos:2007:CMS", volume = "2A", pages = "603--606", year = "2007", bibdate = "Thu Feb 21 14:34:40 2008", URL = "http://proceedings.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=APCPCS000963000002000603000001&idtype=cvips", acknowledgement = ack-nhfb, } @InProceedings{Crespo-Hernandez:2007:VSE