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
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- Joannis Apostolakis, Andreas Plückthun, Amedeo Caflisch:
Docking small ligands in flexible binding sites.
21-37
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- 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
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- Ulf Norinder, Peter Svensson:
Descriptors for amino acids using MolSurf parametrization.
51-59
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- 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
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- Daniel Oberlin, Harold A. Scheraga:
B-spline method for energy minimization in grid-based molecular mechanics calculations.
71-85
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- 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
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- Alexander V. Mitin:
Calculation of rovibrational energy levels of diatomic molecules by Dunham method with potential obtained from ab initio calculations.
94-101
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- Timothy R. Forester, William Smith:
SHAKE, rattle, and roll: Efficient constraint algorithms for linked rigid bodies.
102-111
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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
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- Heinz Oberhammer:
Molecular structures and conformations: Experiment and theory.
123-128
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- Martin Cuma, Clifton Thompson, Steve Scheiner:
Effect of nonproximate atomic substitution on excited state intramolecular proton transfer.
129-138
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- R. C. Haddon:
Organometallic chemistry of fullerenes: 2- and 5-()complexes.
139-143
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- 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
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- E. Goldstein, M. Haught, Y. Tang:
Evaluation of density functional theory in the bond rupture of octane.
154-167
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- James J. P. Stewart:
Symmetry groups for unit cells in solids.
168-180
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- 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
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- Jerome M. Schulman, Raymond L. Disch:
Bowl-shaped hydrocarbons related to C60.
189-194
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- Asit K. Chandra, Minh Tho Nguyen:
Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions.
195-202
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- Feng Long Gu, Xiaomei Yang, Au-Chin Tang, Haijun Jiao, Paul von Ragué Schleyer:
Structure and stability of B+13 clusters.
203-214
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- Keiji Iwao, Kazuhisa Sakakibara, Minoru Hirota:
Evaluation of reactivity for nitroxide radical trapping by correlation analysis using steric substituent parameter (S).
215-221
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- John E. Baldwin:
Thermal isomerizations of vinylcyclopropanes to cyclopentenes.
222-231
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- Shigeru Nagase, Kaoru Kobayashi, Takeshi Akasaka:
Recent advances in the structural determination of endohedral metallofullerenes.
232-239
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- Ruifeng Liu, Xuefeng Zhou, Lei Zhai:
Theoretical investigation of unimolecular decomposition channels of furan4.
240-249
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- Nathan J. Harris, Tomohiko Ohwada, Koop Lammertsma:
Protonation enthalpies in fluorosulfonic acid using ab initio self-consistent reaction field theory.
250-257
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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
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- Haruhiko Fukaya, Taizo Ono, Takashi Abe:
Theoretical study of reaction of trifluoromethyl radical with hydroxyl and hydrogen radicals.
277-289
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- 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
Electronic Edition (link) BibTeX
- Patrick Jemmer, Peter J. Knowles:
Symbolic algebra in functional derivative potential calculations.
300-307
Electronic Edition (link) BibTeX
- Attila Kovács, Gábor I. Csonka, György M. Keser:
Comparison of ab initio and density functional methods for vibrational analysis of TeCl4.
308-318
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- Robert Fraczkiewicz, Werner Braun:
Exact and efficient analytical calculation of the accessible surface areas and their gradients for macromolecules.
319-333
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- Daxu Yin, Alexander D. MacKerell Jr.:
Combined ab initio/empirical approach for optimization of Lennard-Jones parameters.
334-348
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- 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
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- 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
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- Josep Maria Bofill, Hugo Bono, Jaime Rubio:
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions.
368-376
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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
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- Dario Duca, Péter Baranyai, Tamás Vidóczy:
Monte-Carlo model for the hydrogenation of alkenes on metal catalyst.
396-403
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- Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi:
Geometry optimization of molecular structures in solution by the polarizable continuum model.
404-417
Electronic Edition (link) BibTeX
- Carlo Adamo, Vincenzo Barone:
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods.
418-429
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Wijnand T. M. Mooij, Bouke P. van Eijck, Sarah L. Price, Paul Verwer, Jan Kroon:
Crystal structure predictions for acetic acid.
459-474
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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
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- Luis Fernández Pacios, Pedro C. Gómez:
Radial behavior of gradient expansion approximation to atomic Fukui function and shell structure of atoms.
488-503
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- Cory C. Pye, Raymond A. Poirier:
Graphical approach for defining natural internal coordinates.
504-511
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- 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
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- 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
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- Xavier Daura, Alan E. Mark, Wilfred F. van Gunsteren:
Parametrization of aliphatic CHn united atoms of GROMOS96 force field.
535-547
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- 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
Electronic Edition (link) BibTeX
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
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- 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
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- Eric D. Glendening, Frank Weinhold:
Natural resonance theory: I. General formalism.
593-609
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- Eric D. Glendening, Frank Weinhold:
Natural resonance theory: II. Natural bond order and valency.
610-627
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- Eric D. Glendening, J. K. Badenhoop, Frank Weinhold:
Natural resonance theory: III. Chemical applications.
628-646
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- Marcelo A. Moret, Pedro G. Pascutti, Paulo Mascarello Bisch, Kleber C. Mundim:
Stochastic molecular optimization using generalized simulated annealing.
647-657
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- Elda Rossi, Gian Luigi Bendazzoli, Stefano Evangelisti:
Full configuration interaction algorithm on a massively parallel architecture: Direct-list implementation.
658-672
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- 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
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Volume 19,
Number 7,
May 1998
- Danilo Roccatano, R. Bizzarri, G. Chillemi, N. Sanna, Alfredo Di Nola:
Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion.
685-694
Electronic Edition (link) BibTeX
- 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
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- Marcus Gastreich, Christel M. Marian:
Ab initio prediction of 15N-NMR chemical shift in -boron nitride based on an analysis of connectivities.
716-725
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- 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
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- Andrew V. Zeigarnik, Raúl E. Valdés-Pérez:
Systematic prediction of the products and intermediates of isotopic labeling in reaction pathway studies.
741-753
Electronic Edition (link) BibTeX
- Kim Palmö, Samuel Krimm:
Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field.
754-768
Electronic Edition (link) BibTeX
- 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
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- Greg M. Pearl, M. C. Zerner, Anders Broo, John McKelvey:
Method of calculating band shape for molecular electronic spectra.
781-796
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- 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
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- 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
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- Maurizio Cossi, Benedetta Mennucci, Jesús Pitarch, Jacopo Tomasi:
Correction of cavity-induced errors in polarization charges of continuum solvation models.
833-846
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- Elena Fraschini, Anthony J. Stone:
H ··· H model potential for exchange-repulsion energy of methane dimer.
847-857
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- F. Javier Luque, Modesto Orozco:
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.
866-881
Electronic Edition (link) BibTeX
- Erh-Hao Chen, Tse-Chiang Chang:
Photoelectron spectra, penning ionization electron spectra, and character of canonical molecular orbitals.
882-892
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- Sebastian Tomac, Astrid Gräslund:
Multi-multigrid solution of modified Poisson-Boltzmann equation for arbitrarily shaped molecules.
893-901
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- Thomas R. Cundari, Akihiko Yoshikawa:
Computational study of methane activation by mercury(II) complexes.
902-911
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Kazuhiro Ishida:
Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method.
923-934
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Luis Carballeira, Ignacio Pérez-Juste:
Influence of calculation level and effect of methylation on axial/equatorial equilibria in piperidines.
961-976
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- Jenn-Huei Lii, Norman L. Allinger:
Directional hydrogen bonding in the MM3 force field: II.
1001-1016
Electronic Edition (link) BibTeX
- David Chasman, Michael D. Beachy, Limin Wang, Richard A. Friesner:
Parallel pseudospectral electronic structure: I. Hartree-Fock calculations.
1017-1029
Electronic Edition (link) BibTeX
- Michael D. Beachy, David Chasman, Richard A. Friesner, Robert B. Murphy:
Parallel pseudospectral electronic structure: II. Localized Møller-Plesset calculations.
1030-1038
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- C. P. Sosa, J. Ochterski, J. Carpenter, M. J. Frisch:
Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II.
1053-1063
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Manuel Alcamí, Otilia Mó, Manuel Yáñez:
G2 ab initio calculations on three-membered rings: Role of hydrogen atoms.
1072-1086
Electronic Edition (link) BibTeX
- Wolfgang Quapp, Michael Hirsch, Olaf Imig, Dietmar Heidrich:
Searching for saddle points of potential energy surfaces by following a reduced gradient.
1087-1100
Electronic Edition (link) BibTeX
- Wei Pan, Tai-Sung Lee, Weitao Yang:
Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations.
1101-1109
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Vladimir S. Mastryukov, Svein Samdal:
Asymmetry in methyl group of ethane during internal rotation: Ab initio study.
1141-1145
Electronic Edition (link) BibTeX
- Per-Ola Norrby, Tommy Liljefors:
Automated molecular mechanics parameterization with simultaneous utilization of experimental and quantum mechanical data.
1146-1166
Electronic Edition (link) BibTeX
- Joseph J. Gajewski, Kevin E. Gilbert, Thomas W. Kreek:
General molecular mechanics approach to transition metal complexes.
1167-1178
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Jon Baker, Peter Pulay:
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants.
1187-1204
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- Abigail J. Dobbyn, Peter J. Knowles, Robert J. Harrison:
Parallel internally contracted multireference configuration interaction.
1215-1228
Electronic Edition (link) BibTeX
- Alfredo Di Nola, Axel T. Brünger:
Free energy calculations in globular proteins: Methods to reduce errors.
1229-1240
Electronic Edition (link) BibTeX
- Guntram Rauhut, Peter Pulay, Hans-Joachim Werner:
Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations.
1241-1254
Electronic Edition (link) BibTeX
- Oren M. Becker:
Principal coordinate maps of molecular potential energy surfaces.
1255-1267
Electronic Edition (link) BibTeX
- Shek Ling Chan, Enrico O. Purisima:
Molecular surface generation using marching tetrahedra.
1268-1277
Electronic Edition (link) BibTeX
- Paul H. Axelsen, Daohui Li:
Improved convergence in dual-topology free energy calculations through use of harmonic restraints.
1278-1283
Electronic Edition (link) BibTeX
- Jaime Fernández Rico, R. López, A. Aguado, I. Ema, G. Ramírez:
Reference program for molecular calculations with Slater-type orbitals.
1284-1293
Electronic Edition (link) BibTeX
- Hanoch Senderowitz, W. Clark Still:
Sampling potential energy surface of glycyl glycine peptide: Comparison of Metropolis Monte Carlo and stochastic dynamics.
1294-1299
Electronic Edition (link) BibTeX
- Claudine C. Tazartes, Christopher Radcliffe Anderson, Emily A. Carter:
Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory.
1300-1314
Electronic Edition (link) BibTeX
- Parviz Hassanzedeh, Karl K. Irikura:
Inexpensive vibrational anharmonicities from estimated derivatives: Diatomic molecules.
1315-1324
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- Paul G. Mezey:
Averaged electron densities for averaged conformations.
1337-1344
Electronic Edition (link) BibTeX
- Ganesh A. Kumar, Yongping Pan, C. Jay Smallwood, Michael A. McAllister:
Low-barrier hydrogen bonds: Ab initio and DFT investigation.
1345-1352
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Joong-Youn Shim, J. Phillip Bowen:
Molecular mechanics studies of acyl halides: I. Molecular structures and conformational analysis.
1370-1386
Electronic Edition (link) BibTeX
- Joong-Youn Shim, J. Phillip Bowen:
Molecular mechanics studies of acyl halides: II. Vibrational spectra.
1387-1401
Electronic Edition (link) BibTeX
- Bernd Reindl, Paul von Ragué Schleyer:
Molecular mechanics and ab initio calculations on cyclopentadienyl cations.
1402-1420
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- Ioan Andricioaei, John E. Straub:
Global optimization using bad derivatives: Derivative-free method for molecular energy minimization.
1445-1455
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Christian Th. Klein, Bernd Mayer, Gottfried Köhler, Peter Wolschann:
Systematic stepsize variation: Efficient method for searching conformational space of polypeptides.
1470-1481
Electronic Edition (link) BibTeX
- Brian J. Smith, Nathan E. Hall:
Atomic radii: Incorporation of solvation effects.
1482-1493
Electronic Edition (link) BibTeX
- Enrico O. Purisima:
Fast summation boundary element method for calculating solvation free energies of macromolecules.
1494-1504
Electronic Edition (link) BibTeX
- D. Benjamin Gordon, Stephen L. Mayo:
Radical performance enhancements for combinatorial optimization algorithms based on the dead-end elimination theorem.
1505-1514
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Helmut Grubmüller, Paul Tavan:
Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?
1534-1552
Electronic Edition (link) BibTeX
- Kenneth G. Dyall:
Review of Relativistic Effects in Chemistry Part A: Theory and Techniques.
1553-1554
Electronic Edition (link) BibTeX
Volume 19,
Number 14,
15 November 1998
- Xiong-Wu Wu, Shen-Shu Sung:
Constraint dynamics algorithm for simulation of semiflexible macromolecules.
1555-1566
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Lluís Amat, Ramon Carbó-Dorca, Robert Ponec:
Molecular quantum similarity measures as an alternative to log P values in QSAR studies.
1575-1583
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Roland H. Hertwig, Wolfram Koch, Brian F. Yates:
Economical treatments of relativistic effects and electron correlation in WH6.
1604-1611
Electronic Edition (link) BibTeX
- Michal Vieth, Jonathan D. Hirst, Andrzej Kolinski, Charles L. Brooks III:
Assessing energy functions for flexible docking.
1612-1622
Electronic Edition (link) BibTeX
- Michal Vieth, Jonathan D. Hirst, Brian N. Dominy, Heidi Daigler, Charles L. Brooks III:
Assessing search strategies for flexible docking.
1623-1631
Electronic Edition (link) BibTeX
- Tom J. Evans, Thanh N. Truong:
Optimizing efficiency of perturbative Monte Carlo method.
1632-1638
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Anthony K. Grafton, Ralph A. Wheeler:
Vibrational projection analysis: New tool for quantitatively comparing vibrational normal modes of similar molecules.
1663-1674
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- Alexander Fischer, Frank Cordes, Christof Schütte:
Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA.
1689-1697
Electronic Edition (link) BibTeX
- S. G. Raptis, S. M. Nasiou, I. N. Demetropoulos, M. G. Papadopoulos:
Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn.
1698-1715
Electronic Edition (link) BibTeX
- Shugo Nakamura, Mitsunori Ikeguchi, Kentaro Shimizu:
Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates.
1716-1723
Electronic Edition (link) BibTeX
- Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata:
Calculation of solvation free energy using RISM theory for peptide in salt solution.
1724-1735
Electronic Edition (link) BibTeX
- Hanoch Senderowitz, W. Clark Still:
MC(JBW): Simple but smart Monte Carlo algorithm for free energy simulations of multiconformational molecules.
1736-1745
Electronic Edition (link) BibTeX
- Malte Von Arnim, Reinhart Ahlrichs:
Performance of parallel TURBOMOLE for density functional calculations.
1746-1757
Electronic Edition (link) BibTeX
- Christian Silvio Pomelli, Jacopo Tomasi:
DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods.
1758-1776
Electronic Edition (link) BibTeX
- Emili Besalú, Josep Maria Bofill:
Calculation of clustered eigenvalues of large matrices using variance minimization method.
1777-1785
Electronic Edition (link) BibTeX
- Anatoly M. Belostotskii, Alfred Hassner:
Meshed tert-butyl gears on a quasirigid backbone.
1786-1794
Electronic Edition (link) BibTeX
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
Electronic Edition (link) BibTeX
- Wensheng Cai, Maosen Zhang, Bernard Maigret:
New approach for representation of molecular surface.
1805-1815
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- 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
Electronic Edition (link) BibTeX
- Shingo Makino, Irwin D. Kuntz:
ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity.
1834-1852
Electronic Edition (link) BibTeX
- Marcelo Giordan:
Pyrrolizidine alkaloids necine bases: II. Conformational analysis of free bases.
1853-1861
Electronic Edition (link) BibTeX
- Kui Zhang, Alice Chung-Phillips:
Conformers of gaseous protonated glycine.
1862-1876
Electronic Edition (link) BibTeX
- Alexander V. Mitin:
Use of symmetric rank-one Hessian update in molecular geometry optimization.
1877-1886
Electronic Edition (link) BibTeX
- F. Moscardó, Angel J. Pérez-Jiménez:
Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems.
1887-1898
Electronic Edition (link) BibTeX
- F. Moscardó, Angel J. Pérez-Jiménez, J. Américo Cjuno:
Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules.
1899-1908
Electronic Edition (link) BibTeX
Copyright © Sun May 17 00:07:13 2009
by Michael Ley (ley@uni-trier.de)
