journals/jcc/Crippen99:::Gordon M. Crippen:::VRI: 3D QSAR at variable resolution.
journals/jcc/SunojLRC01:::R. B. Sunoj::P. Lakshminarasimhan::V. Ramamurthy::J. Chandrasekhar:::Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones.
journals/jcc/ValleHV99:::Raffaele Guido Della Valle::Lauri Halonen::Elisabetta Venuti:::Molecular anharmonicity: A computer-aided treatment.
journals/jcc/BosqueM00:::Ramón Bosque::Feliu Maseras:::Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes.
journals/jcc/JanezicK95:::Dusanka Janezic::Martin Karplus:::Harmonic Analysis of Large Systems. II. Comaprison of Different Protein Models.
journals/jcc/RipollPGSL95:::D. R. Ripoll::M. S. Pottle::Kenneth D. Gibson::Harold A. Scheraga::A. Liwo:::Implementation of the ECEPP Algorithm, the Monte Carlo Minimization Method, and the Electrostatically Driven Monte Carlo Method on the Kendall Square Research KSR1 Computer.
journals/jcc/Ferguson95:::David M. Ferguson:::Parameterization and Evaluation of a Flexible Water Model.
journals/jcc/ShepardSL02:::Ron Shepard::Isaiah Shavitt::Hans Lischka:::Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations.
journals/jcc/LeonAEL01:::Salvador León::Carlos Alemán::Francesc Escalé::Manuel Laso:::MCDP: an advanced tool to simulate comb-like polymers.
journals/jcc/Gronbech-JensenD94:::Neils Grønbech-Jensen::Sebastian Doniach:::Long Time Overdamped Langevin Dynamics of Molecular Chains.
journals/jcc/KauppMM99:::Martin Kaupp::Olga L. Malkina::Vladimir G. Malkin:::The role of -type nonbonding orbitals for spin-orbit induced NMR chemical shifts: DFT study of 13C and 19F shifts in the series CF3IFn (n=0, 2, 4, 6).
journals/jcc/Morita02:::Akihiro Morita:::Water polarizability in condensed phase: Ab initio evaluation by cluster approach.
journals/jcc/OttM96:::Karl-Heinz Ott::Bernd Meyer:::Parametrization of GROMOS force field for oligosaccharides and assessment of efficiency of molecular dynamics simulations.
journals/jcc/BubelDW00:::Robert J. Bubel::Warthen Douglass::David P. White:::Molecular mechanics-based measures of steric effects: Customized code to compute Ligand repulsive energies.
journals/jcc/PerczelC00:::András Perczel::Attila G. Császár:::Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2.
journals/jcc/ZhexinYY95a:::Xiang Zhexin::Shi Yunyu::Xu Yingwu:::Calculating the Electric Potential of Macromolecules: A Simple Method for Molecular Surface Triangulation.
journals/jcc/Raos00:::Nenad Raos:::Iterative method for finding the low-energy conformations based on the concept of molecular volumes.
journals/jcc/CampbellDGWYEG96:::Graham Campbell::Yuefan Deng::James Glimm::Yuan Wang::Qiqing Yu::Mois?s Eisenberg::Arthur Grollman:::Analysis and prediction of hydrogen bonding in protein-DNA complexes using parallel processors.
journals/jcc/DallosLMHQ02:::Michal Dallos::Hans Lischka::Elizete Ventura Do Monte::Michael Hirsch::Wolfgang Quapp:::Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene.
journals/jcc/CumminsG98:::Peter L. Cummins::Jill E. Gready:::Molecular dynamics and free energy perturbation study of hydride-ion transfer step in dihydrofolate reductase using combined quantum and molecular mechanical model.
journals/jcc/AlhambraG00:::Cristobal Alhambra::Jiali Gao:::Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase.
journals/jcc/StampfussWK99:::Philipp Stampfuss::Wolfgang Wenzel::Hellmut Keiter:::The parallel implementation of configuration-selecting multireference configuration interaction method.
journals/jcc/ChunPCWKASBBCNHF00:::Hon M. Chun::Carlos E. Padilla::Donovan N. Chin::Masakatsu Watanabe::Valeri I. Karlov::Howard E. Alper::Keto Soosaar::Kim B. Blair::Oren M. Becker::Leo S. D. Caves::Robert Nagle::David N. Haney::Barry L. Farmer:::MBO(N)D: A multibody method for long-time molecular dynamics simulations.
journals/jcc/BekkerBG95:::H. Bekker::H. J. C. Berendesen::W. F. Van Gunsteren:::Force and Cirial of Torsional-Angle-Dependent Potentials.
journals/jcc/ChanP98:::Shek Ling Chan::Enrico O. Purisima:::Molecular surface generation using marching tetrahedra.
journals/jcc/SmithBB02:::Grant D. Smith::Oleg Borodin::Dmitry Bedrov:::A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution.
journals/jcc/MalcolmM94:::Nathaniel O. J. Malcolm::Joseph J. W. McDouall:::A Variational Biothogonal Valence Bond Method.
journals/jcc/YaarCBM00:::Fatih Yaar::Tarik Çelik::Bernd A. Berg::Hagai Meirovitch:::Multicanonical procedure for continuum peptide models.
journals/jcc/StegmannF96:::Ralf Stegmann::Gernot Frenking:::Silaacetylene: A possible target for experimental studies.
journals/jcc/GoodingWMFMHGR00:::Stuart R. Gooding::Peter J. Winn::Richard I. Maurer::György G. Ferenczy::John R. Miller::Jayne E. Harris::D. Vaughan Griffiths::Christopher A. Reynolds:::Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate.
journals/jcc/WatanabeKYU01:::Noboru Watanabe::Yohei Kamata::Kota Yamauchi::Yasuo Udagawa:::Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model.
journals/jcc/YooC95:::Sung-Eun Yoo::Ok Ja Cha:::Prediction of LUMO Energy and Rate Constant by Comparative Molecular Field Analysis(CoMFA).
journals/jcc/KleinschmidtTM02:::Martin Kleinschmidt::Jörg Tatchen::Christel M. Marian:::Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene.
journals/jcc/Zhou97:::Xuefeng Zhou:::Reviews in Computational Chemistry, Volume 7.
journals/jcc/KrautlerGH01:::Vincent Kräutler::Wilfred F. van Gunsteren::Philippe H. Hünenberger:::A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.
journals/jcc/ToyodaMKAHIKM99:::Shinjiro Toyoda::Hiroh Miyagawa::Kunihiro Kitamura::Takashi Amisaki::Eiri Hashimoto::Hitoshi Ikeda::Akihiro Kusumi::Nobuaki Miyakawa:::Development of MD Engine: High-speed accelerator with parallel processor design for molecular dynamics simulations.
journals/jcc/KahnB02:::Kalju Kahn::Thomas C. Bruice:::Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides.
journals/jcc/Mitin98a:::Alexander V. Mitin:::Use of symmetric rank-one Hessian update in molecular geometry optimization.
journals/jcc/ViterboB01:::V. D. de Viterbo::Jadson Cláudio Belchior:::Artificial neural networks applied for studying metallic complexes.
journals/jcc/FrenkingA01:::Gernot Frenking::Norman L. Allinger:::Editors' preface.
journals/jcc/HelalYA02:::Mustafa R. Helal::Yaser A. Yousef::Akef T. Afaneh:::Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C3H7X where X = F, Cl, and Br.
journals/jcc/SeveranceEJ95:::Daniel L. Severance::Jonathan W. Essex::William l. Jorgensen:::Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom.
journals/jcc/RossiBE98:::Elda Rossi::Gian Luigi Bendazzoli::Stefano Evangelisti:::Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation.
journals/jcc/IonovaC96:::Irina V. Ionova::Emily A. Carter:::Error vector choice in direct inversion in the iterative subspace method.
journals/jcc/StAmantCKH95:::Alain St.-Amant::Wendy D. Cornell::Peter A. Kollman::Thomas A. Halgren:::Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory.
journals/jcc/Hermann97:::Robert B. Hermann:::Modeling hydrophobic solvation of nonspherical systems: Comparison of use of molecular surface area with accessible surface area.
journals/jcc/NiesseM97:::John Arthur Niesse::Howard R. Mayne:::Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method.
journals/jcc/Hermida-RamonEK98:::Jose M. Hermida-Ramón::Ola Engkvist::Gunnar Karlström:::Theoretical study of intermolecular potential energy surface for HCl dimer: Example of nonspherical atom-atom exchange repulsion interaction.
journals/jcc/HowardCK95:::Allison E. Howard::Piotr Cieplak::Peter A. Kollman:::A Molecular Mechanical Model That Reproduces the Relative Energies for Chair and Twist-Boat Conformations of 1, 3-Dioxanes.
journals/jcc/Arnaud94:::R. Arnaud:::Ab Inition Study of Some CH<sub>3</sub>OCXYCH<sub>2</sub> Radicals: The Influence of Anomeric Effects on Their Strucutre and Their Stability.
journals/jcc/RousselL95:::Marc R. Roussel::Carmay Lim:::Discrete, Dynamic Polymer Modelin: A Pseudo-Diatomic Model of Lignin.
journals/jcc/PatchkovskiiT96:::Serguei Patchkovskii::Walter Thiel:::Analytical second derivatives of the energy in MNDO methods.
journals/jcc/DingK96:::Yanbo Ding::Karsten Krogh-Jespersen:::The 1: 1 glycine zwitterion-water complex: An ab initio electronic structure study.
journals/jcc/GonzalezMY97:::Leticia González::Otilia Mó::Manuel Yaáñez:::High-level ab initio versus DFT calculations on (H2O2)2 and H2O2-H2O complexes as prototypes of multiple hydrogen bond systems.
journals/jcc/AdamsonDG99:::Ross D. Adamson::Jeremy P. Dombroski::Peter M. W. Gill:::Efficient calculation of short-range Coulomb energies.
journals/jcc/SenderowitzS98a:::Hanoch Senderowitz::W. Clark Still:::MC(JBW): Simple but smart Monte Carlo algorithm for free energy simulations of multiconformational molecules.
journals/jcc/DucaBV98:::Dario Duca::Péter Baranyai::Tamás Vidóczy:::Monte-Carlo model for the hydrogenation of alkenes on metal catalyst.
journals/jcc/JudsonTMMJTM95:::Richard S. Judson::Y. T. Tan::E. Mori::C. Melius::Edward P. Jaeger::Adi M. Treasurywala::A. Mathiowetz:::Docking Flexible Molecules: A Case Study of Three Proteins.
journals/jcc/AngladaBBC99a:::Josep Maria Anglada::Emili Besalú::Josep Maria Bofill::Ramon Crehuet:::Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane.
journals/jcc/BakerP98:::Jon Baker::Peter Pulay:::Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants.
journals/jcc/Vyazovkin01:::Sergey Vyazovkin:::Modification of the integral isoconversional method to account for variation in the activation energy.
journals/jcc/YiuTT97:::K. F. C. Yiu::K. Y. Tam::S. C. Tsang:::Crystal indexing method using a simulated annealing algorithm with particular applications in nanocrystal research.
journals/jcc/AmatCP98:::Lluís Amat::Ramon Carbó-Dorca::Robert Ponec:::Molecular quantum similarity measures as an alternative to log P values in QSAR studies.
journals/jcc/PascuttiMIB99:::Pedro G. Pascutti::Kleber C. Mundim::Amando S. Ito::Paulo M. Bisch:::Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation.
journals/jcc/DelfiniNC96:::D. Delfini::C. Nicolini::E. A. Carrara:::Performance analysis of the double-iterated Kalman filter for molecular structure estimation.
journals/jcc/LeeKL95:::Ikchoon Lee::Chang Kon Kim::Bon-Su Lee:::Ab Initio Orbital Studies of Nonidentity Allyl Transfer Reactions.
journals/jcc/ReindlCS97:::Bernd Reindl::Timothy Clark::Paul von R. Schleyer:::Empirical force-field and ab initio calculations on delocalized open chain cations.
journals/jcc/WeiserHF97:::Jörg Weiser::Max C. Holthausen::Lutz Fitjer:::HUNTER: A conformational search program for acyclic to polycyclic molecules with special emphasis on stereochemistry.
journals/jcc/LangleyLA01c:::Charles H. Langley::Jenn-Huei Lii::Norman L. Allinger:::Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.
journals/jcc/BaysalMN99:::Canan Baysal::Hagai Meirovitch::I. Michael Navon:::Performance of efficient minimization algorithms as applied to models of peptides and proteins.
journals/jcc/Kikuchi96:::Takeshi Kikuchi:::Inter-C atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor.
journals/jcc/CornellHSK96:::Wendy D. Cornell::Maria P. Ha::Yax Sun::Peter A. Kollman:::Application of a simple diagonal force field to the simulation of cyclopentane conformational dynamics.
journals/jcc/StoneT94:::Antony J. Stone::Chong Sze Tong:::Anisotropy of Atom-Atom Repulsions.
journals/jcc/BartelsK97:::Christian Bartels::Martin Karplus:::Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations.
journals/jcc/Eijck01:::Bouke P. van Eijck:::Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations.
journals/jcc/CsonkaH94:::Gábor I. Csonka::Pal Hencsei:::Ab Initio Molecular Orbital Study of 1-Fluorosilatrane.
journals/jcc/ShimB98:::Joong-Youn Shim::J. Phillip Bowen:::Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis.
journals/jcc/Baldwin98:::John E. Baldwin:::Thermal isomerizations of vinylcyclopropanes to cyclopentenes.
journals/jcc/LiotardHLCT95:::Daniel A. Liotard::Gregory D. Hawkins::Gillian C. Lynch::Christopher J. Cramer::Donald G. Truhlar:::Improved Methods for Semiempirical Solvation Models.
journals/jcc/MizanSZ96:::Tahmid I. Mizan::Phillip E. Savage::Robert M. Ziff:::Comparison of rigid and flexible simple point charge water models at supercritical conditions.
journals/jcc/ZhouL94:::Taihin Zhou::Aimin Liu:::Study of Localized Molecular Orbitals Using Group Theory Methods and Its Approach to the Many-Electron Correlation Problem. IV. The Symmetry-Adaptation of Many-Center Integrals and Hamiltonian Matrix Elements in MCSCF Calculations.
journals/jcc/Dyall02:::Kenneth G. Dyall:::A systematic sequence of relativistic approximations.
journals/jcc/SunadaG95:::Shinji Sunada::Nobuhiro Go:::Small-Amplitude Protein Conformational Dynamics: Second Order Analytic Relation between Cartesian Coordinates and Dijedral Angles.
journals/jcc/WuDXLHS02:::Yang Wu::Yi-Hong Ding::Jing-Fa Xiao::Ze-Sheng Li::Xu-Ri Huang::Chia-Chung Sun:::Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4-n (n = 1-4).
journals/jcc/PitarchPSTR99:::Jesús Pitarch::Juan-Luis Pascual-Ahuir::Estanislao Silla::Iñaki Tuñón::Manuel F. Ruiz-López:::Modeling -lactam interactions in aqueous solution through combined quantum mechanics-molecular mechanics methods.
journals/jcc/Oberhammer98:::Heinz Oberhammer:::Molecular structures and conformations: Experiment and theory.
journals/jcc/HenchmanM02:::Richard H. Henchman::J. Andrew McCammon:::Extracting hydration sites around proteins from explicit water simulations.
journals/jcc/HerrmannS95:::Frank Herrmann::Sándor Suhai:::Energy Minimization of Peptide Ananlogues Using Genetic Algorithms.
journals/jcc/StangerT01:::Amnon Stanger::Elena Tkachenko:::Strain induced bond localization in strained aromatic compounds with extended systems.
journals/jcc/BernardoDKL95:::Dan N. Bernardo::Yanbo Ding::Karsten Krogh-Jespersen::Ronald M. Levy:::Evaluating Polarizable Potentials on Distributed Memory Parallel Computers: Program Development and Applications.
journals/jcc/BaysalM99:::Canan Baysal::Hagai Meirovitch:::Efficiency of simulated annealing for peptides with increasing geometrical restrictions.
journals/jcc/MastryukovS98:::Vladimir S. Mastryukov::Svein Samdal:::Asymmetry in methyl group of ethane during internal rotation: Ab initio study.
journals/jcc/KudoHG96:::Takako Kudo::Fujiko Hashimoto::Mark S. Gordon:::Ab initio study of cyclic siloxanes (H2SiO)n: n = 3, 4, 5.
journals/jcc/ColominasLO99:::Carles Colominas::F. Javier Luque::Modesto Orozco:::Monte Carlo-MST: New strategy for representation of solvent configurational space in solution.
journals/jcc/SalazarB98:::Michael R. Salazar::Richard L. Bell:::General methodology in two dimensions for classical simulation of reactive and nonreactive events on ab initio potential energy surfaces.
journals/jcc/LiwoKCGOWRPS98:::Adam Liwo::R. Kamierkiewicz::C. Czaplewski::M. Groth::S. Odziej::Ryszard J. Wawak::Shelly Rackovsky::Matthew R. Pincus::Harold A. Scheraga:::United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials.
journals/jcc/MeyerSBS01:::Michael Meyer::Thomas Steinke::Maria Brandl::Jürgen Sühnel:::Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes.
journals/jcc/Field02:::Martin J. Field:::Simulating enzyme reactions: Challenges and perspectives.
journals/jcc/JufferAV96:::André H. Juffer::P. Argos::J. de Vlieg:::Adsorption of proteins onto charged surfaces: A Monte Carlo approach with explicit ions.
journals/jcc/Knight00:::Eugene T. Knight:::A radial probability density function for analysis of canonical molecular orbitals.
journals/jcc/JelskiB96:::Daniel A. Jelski::Randall H. Haley::Joel M. Bowman:::New vibrational self-consistent field program for large molecules.
journals/jcc/MaxwellTJ95:::David S. Maxwell::Julian Tirado-Rives::William L. Jorgensen:::A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional Parameters.
journals/jcc/TorreLBP99:::Alícia Torre::Luis Lain::Roberto Bochicchio::Robert Ponec:::Nature of nonclassical bonds in Closo-Boranes: Nonlinear population analysis approach.
journals/jcc/FukawaHFTN01:::Shuhei Fukawa::Masahiko Hada::Ryoichi Fukuda::Shinji Tanaka::Hiroshi Nakatsuji:::Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4).
journals/jcc/EijckMK01:::Bouke P. van Eijck::Wijnand T. M. Mooij::Jan Kroon:::Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization.
journals/jcc/CarballeiraP01:::Luis Carballeira::Ignacio Pérez-Juste:::Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions.
journals/jcc/JemmisRJ01:::Eluvathingal D. Jemmis::M. Ramalingam::Elambalassery G. Jayasree:::Cationic Closo Carboranes - Promising Weakly Coordinating Ions.
journals/jcc/Schleyer01:::Paul von R. Schleyer:::An appreciation.
journals/jcc/ZhangY01:::Yong Zhang::Xiao-Zeng You:::Charge redistribution effect on the properties of charge transfer complexes HnRXY and HnRX2 (X, Y = F, Cl, Br, I; R = O, S, N, P).
journals/jcc/KomeijiUTSIT97:::Yuto Komeiji::Masami Uebayasi::Ryo Takata::Akihiro Shimizu::Keiji Itsukashi::Makoto Taiji:::Fast and accurate molecular dynamics simulation of a protein using a special-purpose computer.
journals/jcc/SarmaN00:::C. R. Sarma::A. V. V. Nampoothiri:::A labeling scheme for young tableaux spanning representations of permutation group S(N).
journals/jcc/Rodriguez94:::Jesús Rodríguez:::Semiempirical Study of Compounds with Intramolecular O-H--O Hydrogen Bonds. II. Further Verification of a Modified MNDO Method.
journals/jcc/AstleyBDRW98:::Timothy Astley::Gordon G. Birch::Michael G. B. Drew::P. Mark Rodger::Gareth R. H. Wilden:::Effect of available volumes on radial distribution functions.
journals/jcc/TongD95:::Weida Tong::Valerian T. D'Souza:::The Role of the Carboxylate Ion in Models of Acyl-Chymotrypsin.
journals/jcc/ReindlS98:::Bernd Reindl::Paul Von R. Schleyer:::Molecular mechanics and ab initio calculations on cyclopentadienyl cations.
journals/jcc/MapleHSDWEH94:::J. R. Maple::Ming-Jing Hwang::Thomas P. Stockfisch::Uri Dinur::M. Waldman::C. S. Ewig::Arnold T. Hagler:::Derication of Class II Force Fields. I. Methology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules.
journals/jcc/GreshSK95:::Nohad Gresh::Walter J. Stewens::Morris Krauss:::Mono- and Poly- Ligated Complexes of Zn<sup>2+</sup>: An Ab Initio Analysis of the Metal-Ligand Interaction Energy.
journals/jcc/AzevedoNSOB96:::Ana Luiza M. S. de Azevedo::Benício B. Neto::Ieda S. Scarminio::Anselmo E. de Oliveira::Roy E. Bruns:::A chemometric analysis of ab initio vibrational frequencies and infrared intensities of methyl fluoride.
journals/jcc/FeldgusLGW00:::Steven Feldgus::Clark R. Landis::Eric D. Glendening::Frank Weinhold:::Natural resonance theory. I. General formalism.
journals/jcc/RauhutJP97:::Guntram Rauhut::Andrzej A. Jarzecki::Peter Pulay:::Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan.
journals/jcc/RauhutPW98:::Guntram Rauhut::Peter Pulay::Hans-Joachim Werner:::Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations.
journals/jcc/KristyanC01:::Sándor Kristyán::Gábor I. Csonka:::Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
journals/jcc/KolleJ97:::Christian Kölle::Karl Jug:::Solvation effects in SINDO1: Application to organic molecules.
journals/jcc/PearlZBM98:::Greg M. Pearl::M. C. Zerner::Anders Broo::John McKelvey:::Method of calculating band shape for molecular electronic spectra.
journals/jcc/PaizsS98:::Béla Paizs::Sándor Suhai:::Comparative study of BSSE correction methods at DFT and MP2 levels of theory.
journals/jcc/Abrahao-JuniorNG01:::Odonírio Abrahão-Júnior::Paulo G. B. D. Nascimento::Sérgio E. Galembeck:::Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine.
journals/jcc/PernpointnerVJB00:::Markus Pernpointner::Lucas Visscher::W. A. de Jong::Ria Broer:::Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR.
journals/jcc/ConstansAC97:::Pere Constans::Lluís Amat::Ramon Carbó-Dorca:::Toward a global maximization of the molecular similarity function: Superposition of two molecules.
journals/jcc/BeckRC94:::Bernd Beck::Guntram Rauhut::Timothy Clark:::The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.
journals/jcc/NaidooK01:::Kevin J. Naidoo::Michelle Kuttel:::Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations.
journals/jcd/Weiss02:::Edmond H. Weiss:::Egoless writing: improving quality by replacing artistic impulse with engineering discipline.
journals/jcd/Dean02a:::Morris Dean:::Response to the commentaries on <i>Producing Quality Technical Information: </i> the common sense of producing quality technical information.
journals/jcd/Armbruster00:::David L. Armbruster:::Issues of online research repositories from the perspective of the biomedical sciences.
journals/jcd/GaskillBHP01:::David Gaskill::Mary Been::Margaret Hundleby::Pete Praetorius:::A virtual conversation on Bernadette Longo's Spurious Coin: A History of Science, Management, and Technical Writing.
journals/jcd/Hart-Davidson00:::William Hart-Davidson:::Confessions of a gardener: a review of information ecologies.
journals/jco/Li99:::Keqin Li:::Analysis of the List Scheduling Algorithm for Precedence Constrained Parallel Tasks.
journals/jco/MiddendorfT99:::Martin Middendorf::Vadim G. Timkovsky:::Transversal Graphs for Partially Ordered Sets: Sequencing, Merging and Scheduling Problems.
journals/jco/SussnerPR97:::Peter Sussner::Panos M. Pardalos::Gerhard X. Ritter:::On Integer Programming Approaches for Morphological Template Decomposition Problems in Computer Vision.
journals/jco/Cai99:::Mao-cheng Cai:::Inverse Problems of Matroid Intersection.
journals/jco/Iida99:::Hiroshi Iida:::A Note on the Max-Min 0-1 Knapsack Problem.
journals/jco/RosenkrantzTR00:::Daniel J. Rosenkrantz::Giri Kumar Tayi::S. S. Ravi:::Facility Dispersion Problems Under Capacity and Cost Constraints.
journals/jco/CaiCN98:::Pu Cai::Jin-yi Cai::Ashish V. Naik:::Efficient Algorithms for a Scheduling Problem and its Applications to Illicit Drug Market Crackdowns.
journals/jco/KarpinskiZ97:::Marek Karpinski::Alexander Zelikovsky:::New Approximation Algorithms for the Steiner Tree Problems.
journals/jco/Wang01:::Jie Wang:::Optimization Problems in Medical Applications.
journals/jco/DengMM01:::Xiaotie Deng::Evangelos E. Milios::Andranik Mirzaian:::Robot Map Verification of a Graph World.
journals/jco/YagiuraI99:::Mutsunori Yagiura::Toshihide Ibaraki:::Analyses on the 2 and 3-Flip Neighborhoods for the MAX SAT.
journals/jco/DengD98:::Xiaotie Deng::Patrick W. Dymond:::On Multiprocessor System Scheduling.
journals/jco/AsanoKK01:::Tetsuo Asano::Naoki Katoh::Kazuhiro Kawashima:::A New Approximation Algorithm for the Capacitated Vehicle Routing Problem on a Tree.
journals/jco/KlinzW99:::Bettina Klinz::Gerhard J. Woeginger:::The Steiner Tree Problem in Kalmanson Matrices and in Circulant Matrices.
journals/jco/SmithL01:::J. MacGregor Smith::Wu-Ji Li:::Quadratic Assignment Problems and M/G/C/C/ State Dependent Network Flows.
journals/jco/RajasekaranNPSS01:::Sanguthevar Rajasekaran::H. Nick::P. M. Pardalos::Sartaj Sahni::G. Shaw:::Efficient Algorithms for Local Alignment Search.
journals/jco/AnjosW02:::Miguel F. Anjos::Henry Wolkowicz:::Geometry of Semidefinite Max-Cut Relaxations via Matrix Ranks.
journals/jco/KincaidLP97:::Rex K. Kincaid::Keith E. Laba::Sharon L. Padula:::Quelling Cabin Noise in Turboprop Aircraft via Active Control.
journals/jco/AlfakihYM00:::Abdo Y. Alfakih::Tongnyoul Yi::Katta G. Murty:::Facets of an Assignment Problem with 0-1 Side Constraint.
journals/jco/Caprara99:::Alberto Caprara:::On the Tightness of the Alternating-Cycle Lower Bound for Sorting by Reversals.
journals/ins/Brudno89:::V. A. Brudno:::Valuations in Incomplete Information Databases.
journals/ins/GusevPT89:::L. A. Gusev::S. V. Petrov::Lev A. Tenenbaum:::Relations, Dependencies and Some Problems of System Theory.
journals/jcs/BertinoBFS00:::Elisa Bertino::Piero A. Bonatti::Elena Ferrari::Maria Luisa Sapino:::Temporal Authorization Bases: From Specification to Integration.
journals/jcs/Clifton00:::Chris Clifton:::Using Sample Size to Limit Exposure to Data Mining.
journals/jcs/BonattiS02:::Piero A. Bonatti::Pierangela Samarati:::A Uniform Framework for Regulating Service Access and Information Release on the Web.
journals/jcs/LiWWJ02:::Yingjiu Li::Ningning Wu::Xiaoyang Sean Wang::Sushil Jajodia:::Enhancing Profiles for Anomaly Detection Using Time Granularities.
journals/jcs/AtluriH00:::Vijayalakshmi Atluri::Wei-kuang Huang:::A Petri Net Based Safety Analysis of Workflow Authorization Models.
journals/jcs/WelchS02:::Ian Welch::Robert J. Stroud:::Using Reflection as a Mechanism for Enforcing Security Policies on Compiled Code.
journals/jcs/SpalkaC00:::Adrian Spalka::Armin B. Cremers:::Structured Name-Spaces in Secure Databases.
journals/jea/LaMarcaL96:::Anthony LaMarca::Richard E. Ladner:::The Influence of Caches on the Performance of Heaps.
journals/jea/Radzik98:::Tomasz Radzik:::Implementation of Dynamic Trees with In-Subtree Operations.
journals/jea/SchulzWW00:::Frank Schulz::Dorothea Wagner::Karsten Weihe:::Dijkstra's Algorithm On-Line: An Empirical Case Study from Public Railroad Transport.
journals/jea/HelmanJB98:::David R. Helman::Joseph JáJá::David A. Bader:::A New Deterministic Parallel Sorting Algorithm with an Experimental Evaluation.
journals/jea/WickremesingheACV02:::Rajiv Wickremesinghe::Lars Arge::Jeffrey S. Chase::Jeffrey Scott Vitter:::Efficient Sorting Using Registers and Caches.
journals/jea/PurchaseCJ97:::Helen C. Purchase::Robert F. Cohen::M. I. James:::An Experimental Study of the Basis for Graph Drawing Algorithms.
journals/jdm/Subramanian99:::Ramesh Subramanian:::Processing III-Defined Spatial Operators in Geographic Databases: A Common Sense Approach.
journals/jdm/LloydPLY03:::Scott J. Lloyd::Joan Peckham::Jian Li::Qing Yang:::RORIB: An Economic and Efficient Solution for Real-Time Online Remote Info Backup.
journals/jdm/LeeK00:::S.-W. Lee::H.-J. Kim:::Rich Base Schema: A Unified Framework for OODB Schema Version Management.
journals/jdm/DarmontS00:::Jérôme Darmont::M. Schnieder:::Benchmarking OODBs with a Generic Tool.
journals/jdm/Rolland98:::F. D. Rolland:::The Essence of Databases.
journals/jdm/Reese99:::George Reese:::Database Programming with DBC and JAVA.
journals/jdm/DahanayakeSS03:::A. N. W. Dahanayake::Henk G. Sol::Zoran Stojanovic:::Methodology Evaluation Framework for Component-Based System Development.
journals/jdm/Linthicum98:::David Linthicum:::Guide to Client/Server and Intranet Development.
journals/ipl/FrazierP94:::Michael Frazier::C. David Page Jr.:::Prefix Grammars: An Alternative Characterization of the Regular Languages.
journals/ipl/Matousek89:::Jirí Matousek:::On-Line Computation of Convolutions.
journals/ipl/Papadimitriou85:::Christos H. Papadimitriou:::An Algorithm for Shortest-Path Motion in Three Dimensions.
journals/ipl/FriedmanVC03:::Roy Friedman::Roman Vitenberg::Gregory Chockler:::On the composability of consistency conditions.
journals/ipl/TurpinC84:::Russell Turpin::Brian A. Coan:::Extending Binary Byzantine Agreement to Multivalued Byzantine Agreement.
journals/ipl/TurpinM98:::Andrew Turpin::Alistair Moffat:::Comment on ``Efficient Huffman Decoding'' and ``An Efficient Finite-State Machine Implementation of Huffman Decoders''.
journals/ipl/He91:::Xin He:::An Efficient Parallel Algorithm for Finding Minimum Weight Matching for Points on a Convex Polygon.
journals/ipl/Li94:::Huade Li:::Trajectory Planning in H-Space.
journals/ipl/Bern93:::Marshall W. Bern:::Approximate Closest-Point Queries in High Dimensions.
journals/ipl/Yu89:::S. Yu:::A Pumping Lemma for Deterministic Context-Free Languages.
journals/ipl/ZhouSN02:::Hai Zhou::Narendra V. Shenoy::William Nicholls:::Efficient minimum spanning tree construction without Delaunay triangulation.
journals/ipl/Bird81:::Richard S. Bird:::The Jogger's Problem.
journals/ipl/OgataF03:::Kazuhiro Ogata::Kokichi Futatsugi:::Flaw and modification of the iKP electronic payment protocols.
journals/ipl/CaiN00:::Jin-yi Cai::Ajay Nerurkar:::A note on the non-NP-hardness of approximate lattice problems under general Cook reductions.
journals/ipl/GermainP96:::Christian Germain::Jean Marcel Pallo:::Two Shortest Path Metrics on Well-Formed Parentheses Strings.
journals/ipl/ChrobakC84:::Marek Chrobak::Bogdan S. Chlebus:::Probabilistic Turing Machines and Recursively Enumerable Dedekind Cuts.
journals/ipl/CicaleseV03:::Ferdinando Cicalese::Ugo Vaccaro:::Binary search with delayed and missing answers.
journals/ipl/RadhakrishnanR01:::Jaikumar Radhakrishnan::Venkatesh Raman:::A tradeoff between search and update in dictionaries.
journals/ipl/Bron72:::Coenraad Bron:::Outline of a Machine Without Branch Instructions.
journals/ipl/Chen00:::Tzung-Shi Chen:::Task migration in 2D wormhole-routed mesh multicomputers.
journals/ipl/Chen86:::Lin Chen:::O(1) Space Complexity Deletion for AVL Trees.
journals/ipl/CulikK88:::Karel Culik II::Juhani Karhumäki:::On Totalistic Systolic Networks.
