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ORCIDJournal of Computational Chemistry, Volume 19
Volume 19, Number 1, 15 January 1998
- R. S. Payne, R. J. Roberts, Raymond C. Rowe, R. Docherty:
Generation of crystal structures of acetic acid and its halogenated analogs. 1-20 - Joannis Apostolakis, Andreas Plückthun, Amedeo Caflisch:
Docking small ligands in flexible binding sites. 21-37 - György G. Ferenczy, Gábor I. Csonka, Gábor Náray-Szabó, János G. Ángyán:
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals. 38-50 - Ulf Norinder, Peter Svensson:
Descriptors for amino acids using MolSurf parametrization. 51-59 - Zhenqin Li, Keith E. Laidig, Valerie Daggett:
Conformational search using a molecular dynamics-minimization procedure: Applications to clusters of coulombic charges, Lennard-Jones particles, and waters. 60-70 - Daniel Oberlin, Harold A. Scheraga:
B-spline method for energy minimization in grid-based molecular mechanics calculations. 71-85 - Jane J. Ou, Shaw H. Chen:
Molecular dynamics simulation of organic glass formers: I. ortho-terphenyl and 1, 3, 5-tri-naphthyl benzene. 86-93 - Alexander V. Mitin:
Calculation of rovibrational energy levels of diatomic molecules by Dunham method with potential obtained from ab initio calculations. 94-101 - Timothy R. Forester, William Smith:
SHAKE, rattle, and roll: Efficient constraint algorithms for linked rigid bodies. 102-111
Volume 19, Number 2, 30 January 1998
- Michael Bühl, Fred A. Hamprecht:
Theoretical investigations of NMR chemical shifts and reactivities of oxovanadium(v) compounds. 113-122 - Heinz Oberhammer:
Molecular structures and conformations: Experiment and theory. 123-128 - Martin Cuma, Clifton Thompson, Steve Scheiner:
Effect of nonproximate atomic substitution on excited state intramolecular proton transfer. 129-138 - R. C. Haddon:
Organometallic chemistry of fullerenes: 2- and 5-()complexes. 139-143 - Brian J. Teppen, Ching-Hsing Yu, David M. Miller, Lothar Schäfer:
Molecular dynamics simulations of sorption of organic compounds at the clay mineral/aqueous solution interface. 144-153 - E. Goldstein, M. Haught, Y. Tang:
Evaluation of density functional theory in the bond rupture of octane. 154-167 - James J. P. Stewart:
Symmetry groups for unit cells in solids. 168-180 - C. G. Giribet, M. C. Ruiz de Azúa, S. B. Gómez, E. L. Botek, Rubén H. Contreras, W. Adcock, E. W. Della, A. R. Krstic, I. J. Lochert:
C3(SINGLE BOND)M Bond contribution to polarizability tensor and 3J(C1M) NMR coupling constant in 1-X-3-M-bicyclo[1.1.1]pentanes. 181-188 - Jerome M. Schulman, Raymond L. Disch:
Bowl-shaped hydrocarbons related to C60. 189-194 - Asit K. Chandra, Minh Tho Nguyen:
Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions. 195-202 - Feng Long Gu, Xiaomei Yang, Au-Chin Tang, Haijun Jiao, Paul von Ragué Schleyer:
Structure and stability of B+13 clusters. 203-214 - Keiji Iwao, Kazuhisa Sakakibara, Minoru Hirota:
Evaluation of reactivity for nitroxide radical trapping by correlation analysis using steric substituent parameter (S). 215-221 - John E. Baldwin:
Thermal isomerizations of vinylcyclopropanes to cyclopentenes. 222-231 - Shigeru Nagase, Kaoru Kobayashi, Takeshi Akasaka:
Recent advances in the structural determination of endohedral metallofullerenes. 232-239 - Ruifeng Liu, Xuefeng Zhou, Lei Zhai:
Theoretical investigation of unimolecular decomposition channels of furan4. 240-249 - Nathan J. Harris, Tomohiko Ohwada, Koop Lammertsma:
Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory. 250-257
Volume 19, Number 3, February 1998
- Adam Liwo, Rajmund Kazmierkiewicz, Cezary Czaplewski, Malgorzata Groth, Stanislaw Oldziej, 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. 259-276 - Haruhiko Fukaya, Taizo Ono, Takashi Abe:
Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals. 277-289 - Tzonka Mineva, Nino Russo, Emilia Sicilia:
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method. 290-299 - Patrick Jemmer, Peter J. Knowles:
Symbolic algebra in functional derivative potential calculations. 300-307 - Attila Kovács, Gábor I. Csonka, György M. Keserü:
Comparison of ab initio and density functional methods for vibrational analysis of TeCl4. 308-318 - Robert Fraczkiewicz, Werner Braun:
Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules. 319-333 - Daxu Yin, Alexander D. MacKerell Jr.:
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters. 334-348 - Josep Maria Anglada, Josep Maria Bofill:
How good is a Broyden-Fletcher-Goldfarb-Shanno-like update Hessian formula to locate transition structures? Specific reformulation of Broyden-Fletcher-Goldfarb-Shanno for optimizing saddle points. 349-362 - Timothy Astley, Gordon G. Birch, Michael G. B. Drew, P. Mark Rodger, Gareth R. H. Wilden:
Effect of available volumes on radial distribution functions. 363-367 - Josep Maria Bofill, Hugo Bono, Jaime Rubio-Martinez
:
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions. 368-376
Volume 19, Number 4, March 1998
- Emma Sigfridsson, Ulf Ryde:
Comparison of methods for deriving atomic charges from the electrostatic potential and moments. 377-395 - Dario Duca, Péter Baranyai, Tamás Vidóczy:
Monte-Carlo model for the hydrogenation of alkenes on metal catalyst. 396-403 - Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi:
Geometry optimization of molecular structures in solution by the polarizable continuum model. 404-417 - Carlo Adamo, Vincenzo Barone:
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. 418-429 - J. R. Maple, Ming-Jing Hwang, Karl James Jalkanen, Thomas P. Stockfisch, Arnold T. Hagler:
Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds. 430-458 - Wijnand T. M. Mooij, Bouke P. van Eijck, Sarah L. Price, Paul Verwer, Jan Kroon:
Crystal structure predictions for acetic acid. 459-474
Volume 19, Number 5, 15 April 1998
- Julia C. Tai, Norman L. Allinger:
Effect of inclusion of electron correlation in MM3 studies of cyclic conjugated compounds. 475-487 - Luis Fernández Pacios, Pedro C. Gómez:
Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms. 488-503 - Cory C. Pye, Raymond A. Poirier:
Graphical approach for defining natural internal coordinates. 504-511 - Johan E. Bol, Christian Buning, Peter Comba, Jan Reedijk, Marc Ströhle:
Molecular mechanics modeling of organic backbone of metal-free and coordinated ligands. 512-523 - Willian R. Rocha, Josefredo R. Pliego Jr., Stella M. Resende, Hélio F. Dos Santos, Marcos A. De Oliveira, Wagner B. De Almeida:
Ab initio conformational analysis of cyclooctane molecule. 524-534 - Xavier Daura, Alan E. Mark, Wilfred F. van Gunsteren:
Parametrization of aliphatic CHn united atoms of GROMOS96 force field. 535-547 - Michael J. Dudek, K. Ramnarayan, Jay W. Ponder:
Protein structure prediction using a combination of sequence homology and global energy minimization: II. Energy functions. 548-573
Volume 19, Number 6, 30 April 1998)
- Béla Paizs, Sándor Suhai:
Comparative study of BSSE correction methods at DFT and MP2 levels of theory. 575-584 - Ahmed M. El-Nahas, Essam Hammam, El-Zeiny M. Ebeid:
Quantum chemical studies on structures and spectra of 2, 5-distyrylpyrazine (DSP) laser dye. 585-592 - Eric D. Glendening, Frank Weinhold:
Natural resonance theory: I. General formalism. 593-609 - Eric D. Glendening, Frank Weinhold:
Natural resonance theory: II. Natural bond order and valency. 610-627 - Eric D. Glendening, J. K. Badenhoop, Frank Weinhold:
Natural resonance theory: III. Chemical applications. 628-646 - Marcelo A. Moret, Pedro Geraldo Pascutti, Paulo Mascarello Bisch, Kleber C. Mundim:
Stochastic molecular optimization using generalized simulated annealing. 647-657 - Elda Rossi, Gian Luigi Bendazzoli, Stefano Evangelisti:
Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation. 658-672 - James R. Rabinowitz, Stephen B. Little, Eric M. Gifford:
Interactions between chlorinated dioxins and a positively charged molecular probe: New molecular interaction potential. 673-684
Volume 19, Number 7, May 1998
- Danilo Roccatano, R. Bizzarri, G. Chillemi, Nico Sanna, Alfredo Di Nola:
Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion. 685-694 - Mischa L. M. Beckers, Lutgarde M. C. Buydens:
Multivariate analysis of a data matrix containing A-DNA and B-DNA dinucleoside monophosphate steps: Multidimensional Ramachandran plots for nucleic acids. 695-715 - Marcus Gastreich, Christel M. Marian:
Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities. 716-725 - Stephen C. Harvey, Robert K.-Z. Tan, Thomas E. Cheatham III:
The flying ice cube: Velocity rescaling in molecular dynamics leads to violation of energy equipartition. 726-740 - Andrew V. Zeigarnik, Raúl E. Valdés-Pérez:
Systematic prediction of the products and intermediates of isotopic labeling in reaction pathway studies. 741-753 - Kim Palmö, Samuel Krimm:
Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field. 754-768 - M. Rami Reddy, Mark D. Erion, Atul Agarwal, Vellarkad N. Viswanadhan, D. Quentin McDonald, W. Clark Still:
Solvation free energies calculated using the GB/SA model: Sensitivity of results on charge sets, protocols, and force fields. 769-780 - Greg M. Pearl, M. C. Zerner, Anders Broo, John McKelvey:
Method of calculating band shape for molecular electronic spectra. 781-796 - Jörg Weiser, Armin A. Weiser, Peter S. Shenkin, W. Clark Still:
Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas. 797-808
Volume 19, Number 8, June 1998
- J. Raúl Alvarez-Idaboy, Irina Díaz-Acosta, Annik Vivier Bunge:
Energetics of mechanism of OH-propene reaction at low pressures in inert atmosphere. 811-819 - Alexandre Varnek, Severine Helissen, Georges Wipff, André Collet:
van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution. 820-832 - Maurizio Cossi, Benedetta Mennucci, Jesús Pitarch, Jacopo Tomasi:
Correction of cavity-induced errors in polarization charges of continuum solvation models. 833-846 - Elena Fraschini, Anthony J. Stone:
H ··· H model potential for exchange-repulsion energy of methane dimer. 847-857 - F. E. Jorge, P. R. Librelon, A. Canal Neto:
Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method. 858-865 - F. Javier Luque, Modesto Orozco:
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations. 866-881 - Erh-Hao Chen, Tse-Chiang Chang:
Photoelectron spectra, penning ionization electron spectra, and character of canonical molecular orbitals. 882-892 - Sebastian Tomac, Astrid Gräslund:
Multi-multigrid solution of modified Poisson-Boltzmann equation for arbitrarily shaped molecules. 893-901 - Thomas R. Cundari, Akihiko Yoshikawa:
Computational study of methane activation by mercury(II) complexes. 902-911 - Saturnino Calvo-Losada, José Joaquín Quirante, Dimas Suárez, Tomás Luis Sordo:
Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3, 4-dihydro-1aH-azirine[2, 3-c]pyrrol-2-one to cyanoketene-formaldimine complex. 912-922 - Kazuhiro Ishida:
Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method. 923-934 - Katrin Gaedt, Hans-Dieter Höltje:
Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D3-receptor agonists. 935-946 - Vidar R. Jensen, Knut J. Børve:
An investigation of the quantum chemical description of the ethylenic double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond. 947-960 - Luis Carballeira, Ignacio Pérez-Juste:
Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines. 961-976 - 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. 977-988
Volume 19, Number 9, 15 July 1998
- Nino Russo, Marirosa Toscano, André Grand, Franck Jolibois:
Protonation of thymine, cytosine, adenine, and guanine DNA nucleic acid bases: Theoretical investigation into the framework of density functional theory. 989-1000 - Jenn-Huei Lii, Norman L. Allinger:
Directional hydrogen bonding in the MM3 force field: II. 1001-1016 - David Chasman, Michael D. Beachy, Limin Wang, Richard A. Friesner:
Parallel pseudospectral electronic structure: I. Hartree-Fock calculations. 1017-1029 - Michael D. Beachy, David Chasman, Richard A. Friesner, Robert B. Murphy:
Parallel pseudospectral electronic structure: II. Localized Møller-Plesset calculations. 1030-1038 - Wendell T. Duncan, Robert L. Bell, Thanh N. Truong:
TheRate: Program for ab initio direct dynamics calculations of thermal and vibrational-state-selected rate constants. 1039-1052 - Carlos P. Sosa, J. Ochterski, J. Carpenter, Michael J. Frisch:
Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II. 1053-1063 - Fillmore Freeman, Choonsun Lee, Henry N. Po, Warren J. Hehre:
Ab initio molecular orbital study of energies and conformers of 3, 4-dihydro-1, 2-dithiin, 3, 6-dihydro-1, 2-dithiin, 4H-1, 3-dithiin, and 2, 3-dihydro-1, 4-dithiin. 1064-1071 - Manuel Alcamí, Otilia Mó, Manuel Yáñez:
G2 ab initio calculations on three-membered rings: Role of hydrogen atoms. 1072-1086 - Wolfgang Quapp, Michael Hirsch, Olaf Imig, Dietmar Heidrich:
Searching for saddle points of potential energy surfaces by following a reduced gradient. 1087-1100 - Wei Pan, Tai-Sung Lee, Weitao Yang:
Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations. 1101-1109 - Jörg Weiser, Armin A. Weiser, Peter S. Shenkin, W. Clark Still:
Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas. 1110
Volume 19, Number 10, 30 July 1998
- Susan E. Barrows, Joey W. Storer, Christopher J. Cramer, Alfred D. French, Donald G. Truhlar:
Factors controlling relative stability of anomers and hydroxymethyl conformers of glucopyranose. 1111-1129 - Rainer Glaser, Grace Shiahuy Chen:
Asymmetrization effects on structures and populations of the ground state of dipolar donor-acceptor-substituted molecular organic NLO materials. 1130-1140 - Vladimir S. Mastryukov, Svein Samdal:
Asymmetry in methyl group of ethane during internal rotation: Ab initio study. 1141-1145 - Per-Ola Norrby, Tommy Liljefors:
Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data. 1146-1166 - Joseph J. Gajewski, Kevin E. Gilbert, Thomas W. Kreek:
General molecular mechanics approach to transition metal complexes. 1167-1178 - William L. Jorgensen, Corky Jenson:
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density. 1179-1186 - Jon Baker, Peter Pulay:
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants. 1187-1204
Volume 19, Number 11, August 1998
- Mohammad Esmaïl Alikhani, Bernard Silvi:
DFT-predicted structural, vibrational, and bonding properties of XSiO and X2SiO (X=F, Cl, or Br) molecules. 1205-1214 - Abigail J. Dobbyn, Peter J. Knowles, Robert J. Harrison:
Parallel internally contracted multireference configuration interaction. 1215-1228 - Alfredo Di Nola, Axel T. Brünger:
Free energy calculations in globular proteins: Methods to reduce errors. 1229-1240 - Guntram Rauhut, Peter Pulay, Hans-Joachim Werner:
Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations. 1241-1254 - Oren M. Becker:
Principal coordinate maps of molecular potential energy surfaces. 1255-1267 - Shek Ling Chan, Enrico O. Purisima:
Molecular surface generation using marching tetrahedra. 1268-1277 - Paul H. Axelsen, Daohui Li:
Improved convergence in dual-topology free energy calculations through use of harmonic restraints. 1278-1283 - Jaime Fernández Rico, Rafael López, A. Aguado, Ignacio Ema, Guillermo Ramírez:
Reference program for molecular calculations with Slater-type orbitals. 1284-1293 - Hanoch Senderowitz, W. Clark Still:
Sampling potential energy surface of glycyl glycine peptide: Comparison of Metropolis Monte Carlo and stochastic dynamics. 1294-1299 - Claudine C. Tazartes, Christopher Radcliffe Anderson, Emily A. Carter:
Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory. 1300-1314 - Parviz Hassanzedeh, Karl K. Irikura:
Inexpensive vibrational anharmonicities from estimated derivatives: Diatomic molecules. 1315-1324
Volume 19, Number 12, September 1998
- Simon Shun-Wang Leung, Andrew Streitwieser:
Theoretical study of structure of alkali metal cyanates and isocyanates and their related ion pair SN2 reactions. 1325-1336 - Paul G. Mezey:
Averaged electron densities for averaged conformations. 1337-1344 - Ganesh A. Kumar, Yongping Pan, C. Jay Smallwood, Michael A. McAllister:
Low-barrier hydrogen bonds: Ab initio and DFT investigation. 1345-1352 - Anwar G. Baboul, H. Bernhard Schlegel, Mikhail N. Glukhovtsev, Robert D. Bach:
Computational study on nature of transition structure for oxygen transfer from dioxirane and carbonyloxide. 1353-1369 - Joong-Youn Shim, J. Phillip Bowen:
Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis. 1370-1386 - Joong-Youn Shim, J. Phillip Bowen:
Molecular mechanics studies of acyl halides: II. Vibrational spectra. 1387-1401 - Bernd Reindl, Paul von Ragué Schleyer:
Molecular mechanics and ab initio calculations on cyclopentadienyl cations. 1402-1420 - Jan Labanowski, Lawrence Schmitz, Kuo-Hsiang Chen, Norman L. Allinger:
Heats of formation of organic molecules calculated by density functional theory: II. Alkanes. 1421-1430
Volume 19, Number 13, October 1998
- 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. 1431-1444 - Ioan Andricioaei, John E. Straub:
Global optimization using bad derivatives: Derivative-free method for molecular energy minimization. 1445-1455 - Dennis S. Marynick:
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I. 1456-1469 - Christian Th. Klein, Bernd Mayer, Gottfried Köhler, Peter Wolschann:
Systematic stepsize variation: Efficient method for searching conformational space of polypeptides. 1470-1481 - Brian J. Smith, Nathan E. Hall:
Atomic radii: Incorporation of solvation effects. 1482-1493 - Enrico O. Purisima:
Fast summation boundary element method for calculating solvation free energies of macromolecules. 1494-1504 - D. Benjamin Gordon, Stephen L. Mayo:
Radical performance enhancements for combinatorial optimization algorithms based on the dead-end elimination theorem. 1505-1514 - Oreola Donini, Donald F. Weaver:
Development of modified force field for cation-amino acid interactions: Ab initio-derived empirical correction terms with comments on cation- interactions. 1515-1525 - Young-Kyu Han, Cheolbeom Bae, Yoon Sup Lee, Sang Yeon Lee:
Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree-Fock method. 1526-1533 - Helmut Grubmüller, Paul Tavan:
Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they? 1534-1552 - Kenneth G. Dyall:
Review of Relativistic Effects in Chemistry Part A: Theory and Techniques. 1553-1554
Volume 19, Number 14, 15 November 1998
- Xiong-Wu Wu, Shen-Shu Sung:
Constraint dynamics algorithm for simulation of semiflexible macromolecules. 1555-1566 - N. J. Smeyers, Fco. Javier Meléndez, Yves G. Smeyers:
Exploring potential energy hypersurfaces for triple symmetric inversion in 3-azabicyclo[3.3.1]nonan-9-one and its N-methyl derivative. 1567-1574 - Lluís Amat, Ramon Carbó-Dorca, Robert Ponec:
Molecular quantum similarity measures as an alternative to log P values in QSAR studies. 1575-1583 - Andreas B. J. Parusel, Rudolf Schamschule, Gottfried Köhler:
Theoretical description of solvent effects on fluorescence spectra of bulky charge transfer compound DMA-DMPP. 1584-1595 - Robert Franke, Christoph Van Wüllen:
First-order relativistic corrections to MP2 energy from standard gradient codes: Comparison with results from density functional theory. 1596-1603 - Roland H. Hertwig, Wolfram Koch, Brian F. Yates:
Economical treatments of relativistic effects and electron correlation in WH6. 1604-1611 - Michal Vieth, Jonathan D. Hirst, Andrzej Kolinski, Charles L. Brooks III:
Assessing energy functions for flexible docking. 1612-1622 - Michal Vieth, Jonathan D. Hirst, Brian N. Dominy, Heidi Daigler, Charles L. Brooks III:
Assessing search strategies for flexible docking. 1623-1631 - Tom J. Evans, Thanh N. Truong:
Optimizing efficiency of perturbative Monte Carlo method. 1632-1638 - Garrett M. Morris, David S. Goodsell, Robert S. Halliday, Ruth Huey, William E. Hart, Richard K. Belew, Arthur J. Olson:
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. 1639-1662 - Anthony K. Grafton, Ralph A. Wheeler:
Vibrational projection analysis: New tool for quantitatively comparing vibrational normal modes of similar molecules. 1663-1674
Volume 19, Number 15, 30 November 1998
- G.-S. Li, Bernard Maigret, Daniel Rinaldi, Manuel F. Ruiz-López:
Influence of environment on proton-transfer mechanisms in model triads from theoretical calculations. 1675-1688 - Alexander Fischer, Frank Cordes, Christof Schütte:
Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA. 1689-1697 - S. G. Raptis, S. M. Nasiou, Ioannis N. Demetropoulos, Manthos G. Papadopoulos:
Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn. 1698-1715 - Shugo Nakamura, Mitsunori Ikeguchi, Kentaro Shimizu:
Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates. 1716-1723 - Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata:
Calculation of solvation free energy using RISM theory for peptide in salt solution. 1724-1735 - Hanoch Senderowitz, W. Clark Still:
MC(JBW): Simple but smart Monte Carlo algorithm for free energy simulations of multiconformational molecules. 1736-1745 - Malte Von Arnim, Reinhart Ahlrichs:
Performance of parallel TURBOMOLE for density functional calculations. 1746-1757 - Christian Silvio Pomelli, Jacopo Tomasi:
DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods. 1758-1776 - Emili Besalú, Josep Maria Bofill:
Calculation of clustered eigenvalues of large matrices using variance minimization method. 1777-1785 - Anatoly M. Belostotskii, Alfred Hassner:
Meshed tert-butyl gears on a quasirigid backbone. 1786-1794
Volume 19, Number 16, December 1998
- Eric C. Magnuson, Julianto Pranata:
Theoretical study of 1, 3-dipolar cycloadditions of nitrone and fulminic acid with substituted ethylenes. 1795-1804 - Wensheng Cai, Maosen Zhang, Bernard Maigret:
New approach for representation of molecular surface. 1805-1815 - Jose Manuel Hermida-Ramón, Ola Engkvist, Gunnar Karlström:
Theoretical study of intermolecular potential energy surface for HCl dimer: Example of nonspherical atom-atom exchange repulsion interaction. 1816-1825 - E. Del Río, Ramón López, María Isabel Menéndez Rodríguez, Tomás Luis Sordo, Manuel F. Ruiz-López:
Theoretical study of ester enolate-imine condensation route to -lactams. 1826-1833 - Shingo Makino, Irwin D. Kuntz:
ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity. 1834-1852 - Marcelo Giordan:
Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases. 1853-1861 - Kui Zhang, Alice Chung-Phillips:
Conformers of gaseous protonated glycine. 1862-1876 - Alexander V. Mitin:
Use of symmetric rank-one Hessian update in molecular geometry optimization. 1877-1886 - F. Moscardó, Ángel J. Pérez-Jiménez:
Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems. 1887-1898 - F. Moscardó, Ángel J. Pérez-Jiménez, J. Américo Cjuno:
Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules. 1899-1908
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