Volume 21,
Number 1,
15 January 2000
- Finn Drabløs:
Ab initio simulation of chemical shift effects from metal ion binding in Bacitracin A.
1-7
Electronic Edition (link) BibTeX
- Petr Bou:
Comparison of Hartree-Fock and Kohn-Sham determinants as wave functions.
8-16
Electronic Edition (link) BibTeX
- Gerrit Schüürmann:
Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models.
17-34
Electronic Edition (link) BibTeX
- E. Del Río, Ramón López, María Isabel Menéndez Rodríguez, Tomás Luis Sordo:
A theoretical study of the reaction of HCO+ with C2H2.
35-42
Electronic Edition (link) BibTeX
- Jose M. Mercero, Paul Barrett, Cheuk W. Lam, Joseph E. Fowler, Jesus M. Ugalde, Lee G. Pedersen:
Quantum mechanical calculations on phosphate hydrolysis reactions.
43-51
Electronic Edition (link) BibTeX
- Roberto Izzo, Martin Klessinger:
Optimization of conical intersections using the semiempirical MNDOC-CI method with analytic gradients.
52-62
Electronic Edition (link) BibTeX
- Marie C. Vicens, Gustavo E. López:
Density functional studies of cation-water complexes.
63-68
Electronic Edition (link) BibTeX
- Jon Baker, Peter Pulay:
Efficient geometry optimization of molecular clusters.
69-76
Electronic Edition (link) BibTeX
- Kenny B. Lipkowitz:
Book review.
77-78
Electronic Edition (link) BibTeX
Volume 21,
Number 2,
30 January 2000
- Konrad Hinsen:
The molecular modeling toolkit: A new approach to molecular simulations.
79-85
Electronic Edition (link) BibTeX
- Nicolas Foloppe, Alexander D. MacKerell Jr.:
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data.
86-104
Electronic Edition (link) BibTeX
- Alexander D. MacKerell Jr., Nilesh K. Banavali:
All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution.
105-120
Electronic Edition (link) BibTeX
- See-Wing Chiu, Michael M. Clark, Shankar Subramaniam, Eric Jakobsson:
Collective motion artifacts arising in long-duration molecular dynamics simulations.
121-131
Electronic Edition (link) BibTeX
- Araz Jakalian, Bruce L. Bush, David B. Jack, Christopher I. Bayly:
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method.
132-146
Electronic Edition (link) BibTeX
- Luis B. Morales, Ramón Garduño-Juárez, J. M. Aguilar-Alvarado, F. J. Riveros-Castro:
A parallel tabu search for conformational energy optimization of oligopeptides.
147-156
Electronic Edition (link) BibTeX
- Timothy R. Forester, William Smith:
SHAKE, rattle, and roll: Efficient constraint algorithms for linked rigid bodies.
157
Electronic Edition (link) BibTeX
Volume 21,
Number 3,
February 2000
- 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.
159-184
Electronic Edition (link) BibTeX
- C. R. Sarma, A. V. V. Nampoothiri:
A labeling scheme for young tableaux spanning representations of permutation group S(N).
185-190
Electronic Edition (link) BibTeX
- Vladimir A. Bushenkov, J. P. Prates Ramalho, Georgi V. Smirnov:
Adsorption integral equation via complex approximation with constraints: The Langmuir kernel.
191-200
Electronic Edition (link) BibTeX
- Masaaki Kawata, Masuhiro Mikami:
Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.
201-217
Electronic Edition (link) BibTeX
- H. Donald B. Jenkins, Luminita C. Jitariu, Ingo Krossing, Jack Passmore, Reijo Suontamo:
Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M+2 to give M2+4 (M = S, Se).
218-226
Electronic Edition (link) BibTeX
- Fakhr Abu-Awwad, Peter Politzer:
Variation of parameters in Becke-3 hybrid exchange-correlation functional.
227-238
Electronic Edition (link) BibTeX
- Robert J. Bubel, Warthen Douglass, David P. White:
Molecular mechanics-based measures of steric effects: Customized code to compute Ligand repulsive energies.
239-246
Electronic Edition (link) BibTeX
Volume 21,
Number 4,
March 2000
- Denton S. Ebel, Mark S. Ghiorso, Richard O. Sack, Lawrence Grossman:
Gibbs energy minimization in gas + liquid + solid systems.
247-256
Electronic Edition (link) BibTeX
- Marta Forés, Miquel Duran, Miquel Solà, Ludwik Adamowicz:
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.
257-269
Electronic Edition (link) BibTeX
- Bernd Mayer, Giancarlo Marconi:
Circular dichroic constrained structure optimization of homoalanine peptides.
270-281
Electronic Edition (link) BibTeX
- Jean-Didier Maréchal, Guada Barea, Feliu Maseras, Agustí Lledós, Liliane Mouawad, David Pérahia:
Theoretical modeling of the heme group with a hybrid QM/MM method.
282-294
Electronic Edition (link) BibTeX
- Laurent David, Ray Luo, Michael K. Gilson:
Comparison of generalized born and poisson models: Energetics and dynamics of HIV protease.
295-309
Electronic Edition (link) BibTeX
- Eugene T. Knight:
A radial probability density function for analysis of canonical molecular orbitals.
310-321
Electronic Edition (link) BibTeX
- Redouan El-Bergmi, José Antonio Dobado Jimez, Dolores Portal, José Molina Molina:
Stabilization in neutral bicyclic sulfoxide compounds.
322-327
Electronic Edition (link) BibTeX
Volume 21,
Number 5,
15 April 2000
- Guyan Liang, Jennifer B. Sorensen, David Whitmire, J. Phillip Bowen:
Molecular mechanics (MM3) parameterization for oxocarbenium ions.
329-339
Electronic Edition (link) BibTeX
- Derek M. Dolney, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar:
Universal solvation model based on conductor-like screening model.
340-366
Electronic Edition (link) BibTeX
- Emmanuelle Rousseau, Didier Mathieu:
Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies.
367-379
Electronic Edition (link) BibTeX
- Young Joo Lee, Jae Yeol Maeng, Eok-Kyun Lee, Bongsoo Kim, Sehun Kim, Kyu-Kwang Han:
Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations.
380-387
Electronic Edition (link) BibTeX
- Kirsi Tappura, M. Lahtela-Kakkonen, Teleman:
A new soft-core potential function for molecular dynamics applied to the prediction of protein loop conformations.
388-397
Electronic Edition (link) BibTeX
- Giovanni Talarico, Peter H. M. Budzelaar, Anton W. Gal:
Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study with Ab Initio correlated level and density functional methods.
398-410
Electronic Edition (link) BibTeX
- Steven Feldgus, Clark R. Landis, Eric D. Glendening, Frank Weinhold:
Natural resonance theory. I. General formalism.
411-413
Electronic Edition (link) BibTeX
Volume 21,
Number 6,
30 April 2000
- Ludmila V. Moskaleva, Ming-Chang Lin:
Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: ab initio MO/statistical theory study.
415-425
Electronic Edition (link) BibTeX
- Allan D. Headley, Stephen D. Starnes:
Theoretical analysis of fluoroglycine conformers.
426-431
Electronic Edition (link) BibTeX
- Pawel Kdzierski, W. Andrzej Sokalski, Morris Krauss:
Nonempirical analysis of nature of catalytic effects in ribonuclease A active site.
432-445
Electronic Edition (link) BibTeX
- M. F. O'Donohue, E. Minasian, Simon Joshua Leach, A. W. Burgess, Herbert R. Treutlein:
PEPCAT - A new tool for conformational analysis of peptides.
446-461
Electronic Edition (link) BibTeX
- Luis Carballeira, Ignacio Pérez-Juste:
An ab initio interpretation in gas phase and aqueous solution of the generalized anomeric effect in ROCR2NR2 (R = H, CH3).
462-477
Electronic Edition (link) BibTeX
- 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.
478-482
Electronic Edition (link) BibTeX
- Dominique Dehareng, Georges Dive:
Hartree-Fock instabilities and electronic properties.
483-504
Electronic Edition (link) BibTeX
- John F. Stanton:
Book review.
505-507
Electronic Edition (link) BibTeX
Volume 21,
Number 7,
May 2000
- Franck Fuster, Alain Sevin, Bernard Silvi:
Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF).
509-514
Electronic Edition (link) BibTeX
- Stefano Alcaro, F. Gasparrini, O. Incani, S. Mecucci, D. Misiti, M. Pierini, C. Villani:
A quasi-flexible automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation.
515-530
Electronic Edition (link) BibTeX
- Reece K. Hart, Rohit V. Pappu, Jay W. Ponder:
Exploring the similarities between potential smoothing and simulated annealing.
531-552
Electronic Edition (link) BibTeX
- Robert E. Tuzun, Donald W. Noid, Bobby G. Sumpter:
Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion.
553-561
Electronic Edition (link) BibTeX
- Ramón Bosque, Feliu Maseras:
Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes.
562-571
Electronic Edition (link) BibTeX
- Margarita Isabel Bernal-Uruchurtu, Marilia T. C. Martins-Costa, Claude Millot, Manuel F. Ruiz-López:
Improving description of hydrogen bonds at the semiempirical level: water-water interactions as test case.
572-581
Electronic Edition (link) BibTeX
- Philippe Derreumaux:
Predicting helical hairpins from sequences by Monte Carlo simulations.
582-589
Electronic Edition (link) BibTeX
Volume 21,
Number 8,
June 2000
- Terry J. Frankcombe, Sean C. Smith:
Solving the unimolecular master equation with a weighted subspace projection method.
592-606
Electronic Edition (link) BibTeX
- Jordi Villá, Jörg Bentzien, Àngels González-Lafont, José M. Lluch, Juan Bertran, Arieh Warshel:
Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions.
607-625
Electronic Edition (link) BibTeX
- Imre Jákli, András Perczel, Ödön Farkas, Attila G. Császár, Carlos P. Sosa, Imre G. Csizmadia:
Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 .
626-655
Electronic Edition (link) BibTeX
- Marek Skowronek, Irena Roterman, Leszek Konieczny, Barbara Stopa, Janina Rybarska, Barbara Piekarska:
Why do Congo Red, Evans Blue, and Trypan Blue differ in their complexation properties?
656-667
Electronic Edition (link) BibTeX
- Willian R. Rocha, Wagner B. De Almeida:
Carbonyl insertion reaction into the PtC bond in heterobimetallic Pt(SnCl3)(PH3)2(CO)(CH3) compound: Theoretical study.
668-674
Electronic Edition (link) BibTeX
- Roger Arnaud, Valentina Vetere, Vincenzo Barone:
Quantum mechanical study of regioselectivity of radical additions to substituted olefins.
675-691
Electronic Edition (link) BibTeX
- Delanie Lamprecht, Gert J. Lamprecht:
A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes.
692-703
Electronic Edition (link) BibTeX
Volume 21,
Number 9,
15 July 2000
- M. L. Sánchez, M. E. Martín, Manuel Angel Aguilar Espinosa, Francisco Javier Olivares del Valle:
Solvent effects by means of averaged solvent electrostatic potentials: Coupled method.
705-715
Electronic Edition (link) BibTeX
- Isidoro García-Cruz, Miguel Castro, Annik Vivier-Bunge:
DFT and MP2 molecular orbital determination of OH-toluene-O2 isomeric structures in the atmospheric oxidation of toluene.
716-730
Electronic Edition (link) BibTeX
- Steven M. LaValle, Paul W. Finn, Lydia E. Kavraki, Jean-Claude Latombe:
A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening.
731-747
Electronic Edition (link) BibTeX
- Satoshi Ono, Nobuyuki Nakajima, Junichi Higo, Haruki Nakamura:
Peptide free-energy profile is strongly dependent on the force field: Comparison of C96 and AMBER95.
748-762
Electronic Edition (link) BibTeX
- Laurie A. Christianson, Melissa J. Lucero, Daniel H. Appella, Daniel A. Klein, Samuel H. Gellman:
Improved treatment of cyclic -amino acids and successful prediction of -peptide secondary structure using a modified force field: AMBER*C.
763-773
Electronic Edition (link) BibTeX
- Wolfgang Damm, Wilfred F. van Gunsteren:
Reversible peptide folding: Dependence on molecular force field used.
774-787
Electronic Edition (link) BibTeX
- Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell:
Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods.
788-811
Electronic Edition (link) BibTeX
Volume 21,
Number 10,
30 July 2000
- Buyong Ma, Jenn-Huei Lii, Norman L. Allinger:
Molecular polarizabilities and induced dipole moments in molecular mechanics.
813-825
Electronic Edition (link) BibTeX
- Manish Kumar Shukla, S. K. Mishra, Anil Kumar, P. C. Mishra:
An ab initio study of excited states of guanine in the gas phase and aqueous media: Electronic transitions and mechanism of spectral oscillations.
826-846
Electronic Edition (link) BibTeX
- Johan Wouters:
Use of theoretical descriptors to characterize cation- binding sites in (macro)molecules.
847-855
Electronic Edition (link) BibTeX
- Jian Wu, Yuansheng Jiang:
The valence bond calculations for conjugated hydrocarbons having 24-28 -electrons.
856-869
Electronic Edition (link) BibTeX
- Maria Domenica Di Benedetto, Pasquale Lucibello, Alberto L. Sangiovanni-Vincentelli, K. Yamaguchi:
A new procedure for exact ring closure.
870-881
Electronic Edition (link) BibTeX
- 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.
882-900
Electronic Edition (link) BibTeX
- Xavier Grabuleda, Carlos Jaime, Peter A. Kollman:
Molecular dynamics simulation studies of liquid acetonitrile: New six-site model.
901-908
Electronic Edition (link) BibTeX
Volume 21,
Number 11,
August 2000
- Frederik J. Tielens, Wilfried Langenaeker, Ahmet R. Ocakoglu, Paul Geerlings:
Quantum chemical calculation of Henry constants of diatomic molecules in faujasite-type zeolites.
909-922
Electronic Edition (link) BibTeX
- Zlatko Vasilkoski, David L. Weaver:
A generator of protein folding kinetics states for the diffusion-collision model.
923-932
Electronic Edition (link) BibTeX
- Anthony S. Mitchell, Mark A. Spackman:
Molecular surfaces from the promolecule: A comparison with Hartree-Fock ab initio electron density surfaces.
933-942
Electronic Edition (link) BibTeX
- Thomas A. Baker, Gregory I. Gellene:
A hybrid ab initio/free electron computational model for conjugated dye molecules: Simple cyanines and oxonols.
943-953
Electronic Edition (link) BibTeX
- Kenji Sayano, Hidetoshi Kono, M. Michael Gromiha, Akinori Sarai:
Multicanonical Monte Carlo calculation of the free-energy map of the base-amino acid interaction.
954-962
Electronic Edition (link) BibTeX
- Francoise Rogalewicz, Gilles Ohanessian, Nohad Gresh:
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase: ab initio and SIBFA molecular mechanics calculations.
963-973
Electronic Edition (link) BibTeX
- Karl Jug, Gerald Geudtner, Thorsten Homann:
MSINDO parameterization for third-row main group elements.
974-987
Electronic Edition (link) BibTeX
- Jinn-Moon Yang, Cheng-Yan Kao:
Flexible ligand docking using a robust evolutionary algorithm.
988
Electronic Edition (link) BibTeX
- Niles A. Pierce, Jan A. Spriet, J. Desmet, Stephen L. Mayo:
Conformational splitting: A more powerful criterion for dead-end elimination.
999-1009
Electronic Edition (link) BibTeX
Volume 21,
Number 12,
September 2000
- Gilles Tiraboschi, Nohad Gresh, Claude Giessner-Prettre, Lee G. Pedersen, David W. Deerfield:
Parallel ab initio and molecular mechanics investigation of polycoordinated Zn(II) complexes with model hard and soft ligands: Variations of binding energy and of its components with number and charges of ligands.
1011-1039
Electronic Edition (link) BibTeX
- Friedrich Biegler-König:
Calculation of atomic integration data.
1040-1048
Electronic Edition (link) BibTeX
- Junmei Wang, Piotr Cieplak, Peter A. Kollman:
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
1049-1074
Electronic Edition (link) BibTeX
- Takashi Amisaki:
Precise and efficient Ewald summation for periodic fast multipole method.
1075-1087
Electronic Edition (link) BibTeX
- Martin J. Field, Marc Albe, Céline Bret, Flavien Proust-De Martin, Aline Thomas:
The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials.
1088-1100
Electronic Edition (link) BibTeX
- Y. Z. Xu, Q. Ouyang, J. G. Wu, J. A. Yorke, G. X. Xu, D. F. Xu, R. D. Soloway, J. Q. Ren:
Using fractal to solve the multiple minima problem in molecular mechanics calculation.
1101-1108
Electronic Edition (link) BibTeX
- Yuan-Jie Ye, Ling-Ling Shen:
DFT approach to calculate electronic transfer through a segment of DNA double helix.
1109-1117
Electronic Edition (link) BibTeX
Volume 21,
Number 13,
October 2000
- Hermes F. de Souza, Paulo H. Guadagnini, Rogério Custodio, John D. Goddard:
The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides.
1119-1131
Electronic Edition (link) BibTeX
- Aaron R. Dinner:
Local deformations of polymers with nonplanar rigid main-chain internal coordinates.
1132-1144
Electronic Edition (link) BibTeX
- Ryan T. Koehler, Hugo O. Villar:
Design of screening libraries biased for pharmaceutical discovery.
1145-1152
Electronic Edition (link) BibTeX
- Carlo Adamo, Vincenzo Barone:
Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies.
1153-1166
Electronic Edition (link) BibTeX
- Fco. Javier Meléndez, B. Gallego-Luxan, Jean Demaison, Yves G. Smeyers:
Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction.
1167-1175
Electronic Edition (link) BibTeX
- 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.
1176-1186
Electronic Edition (link) BibTeX
- Kholmirzo Kholmurodov, William Smith, Kenji Yasuoka, Thomas A. Darden, Toshikazu Ebisuzaki:
A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700.
1187-1191
Electronic Edition (link) BibTeX
- Cristóbal Alhambra, Jiali Gao:
Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase.
1192-1203
Electronic Edition (link) BibTeX
- Frank A. Momany, Julious L. Willett:
Computational studies on carbohydrates: I. Density functional ab initio geometry optimization on maltose conformations.
1204-1219
Electronic Edition (link) BibTeX
Volume 21,
Number 14,
15 November 2000
- Petter Persson, Johnny Bustad, Michael C. Zerner:
INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces.
1221-1228
Electronic Edition (link) BibTeX
- Norman L. Allinger, Kathleen A. Durkin:
Van der Waals effects between hydrogen and first-row atoms in molecular mechanics (MM3/MM4).
1229-1242
Electronic Edition (link) BibTeX
- Nino Russo, Marirosa Toscano, André Grand:
Theoretical determination of electron affinity and ionization potential of DNA and RNA bases.
1243-1250
Electronic Edition (link) BibTeX
- Fatih Yaar, Tarik Çelik, Bernd A. Berg, Hagai Meirovitch:
Multicanonical procedure for continuum peptide models.
1251-1261
Electronic Edition (link) BibTeX
- Mona C. Wells, Robert R. Lucchese:
Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method.
1262-1273
Electronic Edition (link) BibTeX
- Juan Elezgaray, Yves-Henri Sanejouand:
Modal dynamics of proteins in water.
1274-1282
Electronic Edition (link) BibTeX
- Sreedhara V. Rao:
Mechanism of some 1: 2 hydrogen transfer reactions through bond variation indices.
1283-1291
Electronic Edition (link) BibTeX
- Yoshinao Nakagawa, Nobuo Tajima, Kimihiko Hirao:
A theoretical study of catalytic hydration reactions of ethylene.
1292-1304
Electronic Edition (link) BibTeX
- Asit K. Chandra, Tadafumi Uchimaru, Masaaki Sugie:
Kinetics of the hydrogen abstraction reactions of 1, 1- and 1, 2-difluoroethane with hydroxyl radical: an ab initio study.
1305-1318
Electronic Edition (link) BibTeX
Volume 21,
Number 15,
30 November 2000
- Michael J. Holst, Nathan A. Baker, Feng Wang:
Adaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.
1319-1342
Electronic Edition (link) BibTeX
- Michael J. Holst, Nathan A. Baker, Feng Wang:
Adaptive multilevel finite element solution of the Poisson-Boltzmann equation II. Refinement at solvent-accessible surfaces in biomolecular systems.
1343-1352
Electronic Edition (link) BibTeX
- Nenad Raos:
Iterative method for finding the low-energy conformations based on the concept of molecular volumes.
1353-1360
Electronic Edition (link) BibTeX
- Xavier Fradera, Miquel Duran, Jordi Mestres:
Atomic transferability within the exchange-correlation density.
1361-1374
Electronic Edition (link) BibTeX
- Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas:
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.
1375-1386
Electronic Edition (link) BibTeX
- Yuxiang Bu, Chengbu Liu:
The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2 system.
1387-1404
Electronic Edition (link) BibTeX
- Rois Benassi, Fernando Taddei:
Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives.
1405-1418
Electronic Edition (link) BibTeX
Volume 21,
Number 16,
December 2000
- Thom Vreven, Keiji Morokuma:
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
1419-1432
Electronic Edition (link) BibTeX
- Richard J. Hall, Sally A. Hindle, Neil A. Burton, Ian H. Hillier:
Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase.
1433-1441
Electronic Edition (link) BibTeX
- Robert B. Murphy, Dean M. Philipp, Richard A. Friesner:
A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments.
1442-1457
Electronic Edition (link) BibTeX
- Yirong Mo, Jiali Gao:
Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water.
1458-1469
Electronic Edition (link) BibTeX
- Joachim Sauer, Marek Sierka:
Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems.
1470-1493
Electronic Edition (link) BibTeX
- Arjan van der Vaart, Valentin Gogonea, Steven L. Dixon, Kenneth M. Merz Jr.:
Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method.
1494-1504
Electronic Edition (link) BibTeX
- Peter M. W. Gill, Andrew T. B. Gilbert, Terry R. Adams:
Rapid evaluation of two-center two-electron integrals.
1505-1510
Electronic Edition (link) BibTeX
- Stan J. A. van Gisbergen, Célia Fonseca Guerra, Evert Jan Baerends:
Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.
1511-1523
Electronic Edition (link) BibTeX
- Philippe Y. Ayala, Gustavo E. Scuseria:
Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example.
1524-1531
Electronic Edition (link) BibTeX
- Jing Kong, Christopher A. White, Anna I. Krylov, David Sherrill, Ross D. Adamson, Thomas R. Furlani, Michael S. Lee, Aaron M. Lee, Steven R. Gwaltney, Terry R. Adams, Christian Ochsenfeld, Andrew T. B. Gilbert, Gary S. Kedziora, Vitaly A. Rassolov, David R. Maurice, Nikhil Nair, Yihan Shao, Nicholas A. Besley, Paul E. Maslen, Jeremy P. Dombroski, Holger Daschel, Weimin Zhang, Prakashan P. Korambath, Jon Baker, Edward F. C. Byrd, Troy A. Van Voorhis, Manabu Oumi, So Hirata, Chao-Ping Hsu, Naoto Ishikawa, Jan Florián, Arieh Warshel, Benny G. Johnson, Peter M. W. Gill, Martin Head-Gordon, John A. Pople:
Q-Chem 2.0: a high-performance ab initio electronic structure program package.
1532-1548
Electronic Edition (link) BibTeX
- Karl Jug, Daniel Wichmann:
MSINDO study of large silsesquioxanes.
1549-1553
Electronic Edition (link) BibTeX
- Gongyi Hong, Marek Strajbl, Tomasz A. Wesolowski, Arieh Warshel:
Constraining the electron densities in DFT method as an effective way for ab initio studies of metal-catalyzed reactions.
1554-1561
Electronic Edition (link) BibTeX
- Jana Khandogin, Anguang Hu, Darrin M. York:
Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization.
1562-1571
Electronic Edition (link) BibTeX
- Bernard Kirtman, Benoît Champagne, Josep M. Luis:
Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties.
1572-1588
Electronic Edition (link) BibTeX
Copyright © Sun May 17 00:07:15 2009
by Michael Ley (ley@uni-trier.de)