Volume 20,
Number 1,
15 January 1999
- Walter Kohn:
Thoughts about density functional theory in 1998.
1
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- Shubin Liu, Robert G. Parr:
Consequences for exchange energy density functional of exponentially decaying nature of atomic electron densities.
2-11
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- Manfred Lein, John F. Dobson, Eberhard K. U. Gross:
Toward the description of van der Waals interactions within density functional theory.
12-22
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- Helmut Eschrig, Vito Domenico Pietro Servedio:
Relativistic density functional approach to open shells.
23-30
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- Eberhard Engel, Reiner M. Dreizler:
From explicit to implicit density functionals.
31-50
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- Christoph Van Wüllen:
Relativistic all-electron density functional calculations.
51-62
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- Axel D. Becke:
Exploring the limits of gradient corrections in density functional theory.
63-69
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- Georg Schreckenbach, P. Jeffrey Hay, Richard L. Martin:
Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2- (X=F, Cl, OH) and AnF6 (An=U, Np, Pu).
70-90
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- Michael Bühl, Martin Kaupp, Olga L. Malkina, Vladimir G. Malkin:
The DFT route to NMR chemical shifts.
91-105
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- Nicholas C. Handy, David J. Tozer:
Excitation energies of benzene from Kohn-Sham theory.
106-113
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- F. Matthias Bickelhaupt:
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts.
114-128
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- H. Chermette:
Chemical reactivity indexes in density functional theory.
129-154
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- Eduardo V. Ludeña, Valentin V. Karasiev, R. López-Boada, E. Valderrama, J. Maldonado:
Local-scaling transformation version of density functional theory: Application to atoms and diatomic molecules.
155-183
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Volume 20,
Number 2,
30 January 1999
- 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.
185-199
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- María Eugenia Costas, Rodolfo Acevedo-Chávez:
Density functional study of neutral allopurinol tautomeric forms.
200-206
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- Kevin S. Raymond, Ralph A. Wheeler:
Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method.
207-216
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- Jörg Weiser, Peter S. Shenkin, W. Clark Still:
Approximate atomic surfaces from linear combinations of pairwise overlaps (LCPO).
217-230
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- George P. Ford, P. S. Herman, Jon W. Thompson:
Syn and anti aryl nitrenium ions.
231-243
Electronic Edition (link) BibTeX
- Jean-Yves Trosset, Harold A. Scheraga:
Flexible docking simulations: Scaled collective variable Monte Carlo minimization approach using Bezier splines, and comparison with a standard Monte Carlo algorithm.
244-252
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- Jozef Noga, Pavol Baacký, Stanislav Biskupic, Roman Boa, Peter Pelikán, Michal Svrek, Anton Zajac:
Approaching bulk limit for three-dimensional solids via the cyclic cluster approximation: Semiempirical INDO study.
253-261
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- R. S. Payne, Raymond C. Rowe, R. J. Roberts, M. H. Charlton, R. Docherty:
Potential polymorphs of aspirin.
262-273
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- G. J. Halász, Á. Vibók, I. Mayer:
Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies.
274-283
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- Ethan Will Taylor:
Book review.
284-286
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Volume 20,
Number 3,
February 1999
- Martin Zacharias, Heinz Sklenar:
Harmonic modes as variables to approximately account for receptor flexibility in ligand-receptor docking simulations: Application to DNA minor groove ligand complex.
287-300
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- Karl Jug, Christian Kölle, Frank Neumann:
Treatment of reactions in solutions with isodensity surfaces.
301-304
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- Taijin Zhou, Yirong Mo:
General method for symmetry orbitals and tensors in electronic structure calculations.
305-321
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- François Wagner, Thomas Simonson:
Implicit solvent models: Combining an analytical formulation of continuum electrostatics with simple models of the hydrophobic effect.
322-335
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- Martin Stahl, Daniel Bur, Gisbert Schneider:
Mapping of proteinase active sites by projection of surface-derived correlation vectors.
336-347
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- Zhong-Hui Duan, Louis N. Howard:
Loop entanglement of semicrystalline polyethylene in amorphous region: Diamond lattice approach.
348-353
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- Canan Baysal, Hagai Meirovitch, I. Michael Navon:
Performance of efficient minimization algorithms as applied to models of peptides and proteins.
354-364
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- P. N. V. Pavankumar, Peddaiahgari Seetharamulu, S. Yao, Jeffrey D. Saxe, Dasharatha G. Reddy, Frederick H. Hausheer:
Comprehensive ab initio quantum mechanical and molecular orbital (MO) analysis of cisplatin: Structure, bonding, charge density, and vibrational frequencies.
365-382
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Volume 20,
Number 4,
March 1999
- David W. Ritchie, Graham J. L. Kemp:
Fast computation, rotation, and comparison of low resolution spherical harmonic molecular surfaces.
383-395
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- Harold Baumann, Rainer E. Martin, François Diederich:
PM3 geometry optimization and CNDO/S-CI computation of UV/Vis spectra of large organic structures: Program description and application to poly(triacetylene) hexamer and taxotere.
396-411
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- Jean-Yves Trosset, Harold A. Scheraga:
Prodock: Software package for protein modeling and docking.
412-427
Electronic Edition (link) BibTeX
- Brian J. Smith:
Solvation parameters for amino acids.
428-442
Electronic Edition (link) BibTeX
- Hajime Takashima, Kunihiro Kitamura, Kazutoshi Tanabe, Umpei Nagashima:
Is large-scale ab initio Hartree-Fock calculation chemically accurate? Toward improved calculation of biological molecule properties.
443-454
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- J. Hunger, G. Huttner:
Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks.
455-471
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Volume 20,
Number 5,
15 April 1999
- Jacqueline Ridard, Bernard Lévy:
Effective atomic charges in alanine dipeptide.
473-482
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- Richard H. Henchman, Jonathan W. Essex:
Generation of OPLS-like charges from molecular electrostatic potential using restraints.
483-498
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- Richard H. Henchman, Jonathan W. Essex:
Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response.
499-510
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- R. Santamaria, E. Charro, A. Zacarías, M. Castro:
Vibrational spectra of nucleic acid bases and their Watson-Crick pair complexes.
511-530
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- Alexander M. Smondyrev, Max L. Berkowitz:
United atom force field for phospholipid membranes: Constant pressure molecular dynamics simulation of dipalmitoylphosphatidicholine/water system.
531-545
Electronic Edition (link) BibTeX
- Ying-Chieh Sun, Shu-Fen Yang, I-Lung Hwang, Tzu-Hsien Wu:
A 500-ps molecular dynamics simulation trajectory of cardiotoxin II from Taiwan cobra venom in solution: Correlation with NMR and X-ray crystallography data.
546-562
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Volume 20,
Number 6,
30 April 1999
- Bernd Ahlswede, Karl Jug:
Consistent modifications of SINDO1: I. Approximations and parameters.
563-571
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- Bernd Ahlswede, Karl Jug:
Consistent modifications of SINDO1: II. Applications to first- and second-row elements.
572-578
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- Donald E. Williams, Aron Abraha:
Site charge models for molecular electrostatic potentials of cycloalkanes and tetrahedrane.
579-585
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- Jörg Weiser, Peter S. Shenkin, W. Clark Still:
Fast, approximate algorithm for detection of solvent-inaccessible atoms.
586-596
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- Xiang-Yuan Li, Fu-Cheng He:
Electron transfer between biphenyl and biphenyl anion radicals: Reorganization energies and electron transfer matrix elements.
597-603
Electronic Edition (link) BibTeX
- Juan C. Cesco, Claudia C. Denner, Graciela O. Giubergia, Ana E. Rosso, Jorge E. Pérez, F. S. Ortiz, Oscar E. Taurian, Rubén H. Contreras:
Implementation of atomic basis set composed of 1s Gaussian and 1s Slater-type orbitals to carry out quantum mechanics molecular calculations.
604-609
Electronic Edition (link) BibTeX
- Robert Brotherus:
Infia - program for rotational analysis of linear molecule spectra.
610-622
Electronic Edition (link) BibTeX
- Xi-Jing Ning, Qi-Zong Qin:
Molecular dynamics simulation of O3 photolysis by ultraviolet light in solid argon.
623-628
Electronic Edition (link) BibTeX
- Andrey A. Bliznyuk, Alistair P. Rendell:
Faster gradients for semiempirical methods.
629-635
Electronic Edition (link) BibTeX
- John L. Klepeis, Christodoulos A. Floudas:
Comparative study of global minimum energy conformations of hydrated peptides.
636-654
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Volume 20,
Number 7,
May 1999
- A. Hu, Peter Otto, Janos Ladik:
Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least-square algorithm.
655-664
Electronic Edition (link) BibTeX
- Carles Colominas, F. Javier Luque, Modesto Orozco:
Monte Carlo-MST: New strategy for representation of solvent configurational space in solution.
665-678
Electronic Edition (link) BibTeX
- H. Reis, M. G. Papadopoulos:
Nonlinear optical properties of the rhombic B4-cluster.
679-687
Electronic Edition (link) BibTeX
- Jörg Weiser, Peter S. Shenkin, W. Clark Still:
Optimization of Gaussian surface calculations and extension to solvent-accessible surface areas.
688-703
Electronic Edition (link) BibTeX
- Peter J. Winn, György G. Ferenczy, Christopher A. Reynolds:
Towards improved force fields: III. Polarization through modified atomic charges.
704-712
Electronic Edition (link) BibTeX
- Takeshi Kikuchi:
Study of protein fluctuation with an effective inter-C atomic potential derived from average distances between amino acids in proteins.
713-719
Electronic Edition (link) BibTeX
- Thomas A. Halgren:
MMFF VI. MMFF94s option for energy minimization studies.
720-729
Electronic Edition (link) BibTeX
- Thomas A. Halgren:
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries.
730-748
Electronic Edition (link) BibTeX
Volume 20,
Number 8,
June 1999
- Xin Chen, Alexander Tropsha:
Generalized linear response method: Application to hydration free energy calculations.
749-759
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- Robert Ponec, Anthony J. Duben:
Electron pairing and chemical bonds: Bonding in hypervalent molecules from analysis of Fermi holes.
760-771
Electronic Edition (link) BibTeX
- Yair Salomon, David Avnir:
Continuous symmetry measures: Finding the closest C2-symmetric object or closest reflection-symmetric object using unit quaternions.
772-780
Electronic Edition (link) BibTeX
- Peter Comba, Norbert Okon, Rainer Remenyi:
Computation of cavity shapes, sizes, and plasticities.
781-785
Electronic Edition (link) BibTeX
- K. Anton Feenstra, Berk Hess, Herman J. C. Berendsen:
Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems.
786-798
Electronic Edition (link) BibTeX
- Bouke P. van Eijck, Jan Kroon:
Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules.
799-812
Electronic Edition (link) BibTeX
- Brett A. Harris, Stephen C. Harvey:
Program for analyzing knots represented by polygonal paths.
813-818
Electronic Edition (link) BibTeX
- William J. Wedemeyer, Harold A. Scheraga:
Exact analytical loop closure in proteins using polynomial equations.
819-844
Electronic Edition (link) BibTeX
- Isidoro García-Cruz, M. E. Ruiz-Santoyo, J. Raúl Alvarez-Idaboy, Annik Vivier-Bunge:
Ab-initio study of initial atmospheric oxidation reactions of C3 and C4 alkanes.
845-856
Electronic Edition (link) BibTeX
- Vladimír Lukes, Viliam Laurinc, Stanislav Biskupic:
Perturbative formulation of dispersion contributions to interaction energy of van der Waals systems of closed-shell-open-shell type.
857-866
Electronic Edition (link) BibTeX
- T. H. Reijmers, Ron Wehrens, Lutgarde M. C. Buydens:
Quality criteria of genetic algorithms for construction of phylogenetic trees.
867-876
Electronic Edition (link) BibTeX
- Srikanta Sen, Lennart Nilsson:
Some practical aspects of free energy calculations from molecular dynamics simulation.
877-885
Electronic Edition (link) BibTeX
- Marc F. Lensink, Janez Mavri, Herman J. C. Berendsen:
Simulation of slow reaction with quantum character: Neutral hydrolysis of carboxylic ester.
886-895
Electronic Edition (link) BibTeX
Volume 20,
Number 9,
15 July 1999
- Isabelle Fourré, Bernard Silvi, Patrick Chaquin, Alain Sevin:
Electron localization function comparative study of ground state, triplet state, radical anion, and cation in model carbonyl and imine compounds.
897-910
Electronic Edition (link) BibTeX
- Lluís Amat, Ramon Carbó-Dorca:
Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example.
911-920
Electronic Edition (link) BibTeX
- Ross D. Adamson, Jeremy P. Dombroski, Peter M. W. Gill:
Efficient calculation of short-range Coulomb energies.
921-927
Electronic Edition (link) BibTeX
- Andriy Kovalenko, Seiichiro Ten-no, Fumio Hirata:
Solution of three-dimensional reference interaction site model and hypernetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace.
928-936
Electronic Edition (link) BibTeX
- Begoña Hernández, F. Javier Luque, Modesto Orozco:
Parametrization of the GMIPp for the study of stacking interactions.
937-946
Electronic Edition (link) BibTeX
- J. M. R. Parker:
The relationship between peptide plane rotation (PPR) and similar conformations.
947-955
Electronic Edition (link) BibTeX
- Michael J. Potter, Paul D. Kirchhoff, Heather A. Carlson, James Andrew McCammon:
Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model.
956-970
Electronic Edition (link) BibTeX
- Pedro G. Pascutti, Kleber C. Mundim, Amando S. Ito, Paulo Mascarello Bisch:
Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation.
971-982
Electronic Edition (link) BibTeX
- Andrey A. Bliznyuk, Jill E. Gready:
Simple method for locating possible ligand binding sites on protein surfaces.
983-988
Electronic Edition (link) BibTeX
Volume 20,
Number 10,
30 July 1999
- Yuxiang Bu, Haitao Sun, Hongbo Niu:
Electron transfer reactivity of O2+O2- system in low-spin coupling: Ab Initio study at electron correlation level.
989-998
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- John Cullen:
Is GVB-CI superior to CASSCF?
999-1008
Electronic Edition (link) BibTeX
- Roland Faller, Heiko Schmitz, Oliver Biermann, Florian Müller-Plathe:
Automatic parameterization of force fields for liquids by simplex optimization.
1009-1017
Electronic Edition (link) BibTeX
- M. Rami Reddy, Mark D. Erion:
Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length.
1018-1027
Electronic Edition (link) BibTeX
- Peter L. Cummins, Jill E. Gready:
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
1028-1038
Electronic Edition (link) BibTeX
- P. Aplincourt, Manuel F. Ruiz-López, Xavier Assfeld, F. Bohr:
Structure of isolated and solvated peroxyl radicals.
1039-1048
Electronic Edition (link) BibTeX
- Izydor Apostol, Wojciech Szpankowski:
Indexing and mapping of proteins using a modified nonlinear Sammon projection.
1049-1059
Electronic Edition (link) BibTeX
- Paulo Hora Acioli, Geraldo Magela e Silva:
Investigating charge transport in molecular switches with neural networks.
1060-1066
Electronic Edition (link) BibTeX
- Sang-Ho Lee, Kim Palmö, Samuel Krimm:
New out-of-plane angle and bond angle internal coordinates and related potential energy functions for molecular mechanics and dynamics simulations.
1067-1084
Electronic Edition (link) BibTeX
- Alícia Torre, Luis Lain, Roberto C. Bochicchio, Robert Ponec:
Nature of nonclassical bonds in Closo-Boranes: Nonlinear population analysis approach.
1085-1090
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Volume 20,
Number 11,
August 1999
- Velin Z. Spassov, Donald Bashford:
Multiple-site ligand binding to flexible macromolecules: Separation of global and local conformational change and an iterative mobile clustering approach.
1091-1111
Electronic Edition (link) BibTeX
- Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet:
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I.
1112-1129
Electronic Edition (link) BibTeX
- 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.
1130-1137
Electronic Edition (link) BibTeX
- Masao Masamura, Shigeru Ikuta:
Ab initio molecular orbital study on structures and energetics of CH3O-(H2O)n and CH3S-(H2O)n in gas phase.
1138-1144
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- Norge Cruz Hernández, Javier Fdez. Sanz:
Ab initio compact group model potentials for describing environment effects in cluster calculations.
1145-1152
Electronic Edition (link) BibTeX
- See-Wing Chiu, Michael M. Clark, Eric Jakobsson, Shankar Subramaniam, H. Larry Scott:
Application of combined Monte Carlo and molecular dynamics method to simulation of dipalmitoyl phosphatidylcholine lipid bilayer.
1153-1164
Electronic Edition (link) BibTeX
- John B. O. Mitchell, Roman A. Laskowski, Alexander Alex, Janet M. Thornton:
BLEEP - potential of mean force describing protein-ligand interactions: I. Generating potential.
1165-1176
Electronic Edition (link) BibTeX
- John B. O. Mitchell, Roman A. Laskowski, Alexander Alex, Mark J. Forster, Janet M. Thornton:
BLEEP - potential of mean force describing protein-ligand interactions: II. Calculation of binding energies and comparison with experimental data.
1177-1185
Electronic Edition (link) BibTeX
- Nadia Rega, Maurizio Cossi, Vincenzo Barone:
Improving performance of polarizable continuum model for study of large molecules in solution.
1186-1198
Electronic Edition (link) BibTeX
Volume 20,
Number 12,
September 1999
- Werner Kutzelnigg:
Relativistic corrections to magnetic properties.
1199-1219
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- Serguei Patchkovskii, Walter Thiel:
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.
1220-1245
Electronic Edition (link) BibTeX
- Hubert Ebert, M. Battocletti, M. Deng, Harald Freyer, J. Voitländer:
Fully relativistic description of static magnetic hyperfine interaction in magnetic and nonmagnetic solids.
1246-1253
Electronic Edition (link) BibTeX
- Michael Bühl:
Theoretical study of a vanadate peptide complex.
1254-1261
Electronic Edition (link) BibTeX
- Lucas Visscher, Thomas Enevoldsen, Trond Saue, Hans Jorgen Aagard Jensen, Jens Oddershede:
Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides.
1262-1273
Electronic Edition (link) BibTeX
- Shashi P. Karna:
Ab initio coupled Hartree-Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical.
1274-1280
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- Kurt V. Mikkelsen, Kenneth Ruud, Trygve Helgaker:
Solvent effects on the NMR parameters of H2S and HCN.
1281-1291
Electronic Edition (link) BibTeX
- Patrick J. O'malley:
Hybrid density functional studies of a bacteriopheophytin a model and its anion radical form: Geometry, spin densities, and hyperfine couplings.
1292-1298
Electronic Edition (link) BibTeX
- Kenneth B. Wiberg:
Comparison of density functional theory models' ability to reproduce experimental 13C-NMR shielding values.
1299-1303
Electronic Edition (link) BibTeX
- 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).
1304-1313
Electronic Edition (link) BibTeX
- Juha Vaara, Kenneth Ruud, Olav Vahtras:
Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.
1314-1327
Electronic Edition (link) BibTeX
Volume 20,
Number 13,
October 1999
- A. Y. Jin, F. Y. Leung, D. F. Weaver:
Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0.
1329-1342
Electronic Edition (link) BibTeX
- François Gilardoni, Jacques Weber, Andreas Hauser, Claude Daul:
A comparison of ground- and excited-state properties of [Ru(bz)2]2+ and bis(6-benzene)ruthenium(II) p-toluenesulfonate using the density functional theory.
1343-1353
Electronic Edition (link) BibTeX
- John L. Klepeis, Christodoulos A. Floudas, Dimitrios Morikis, John D. Lambris:
Predicting peptide structures using NMR data and deterministic global optimization.
1354-1370
Electronic Edition (link) BibTeX
- Anita H. Lewin, Jennifer B. Sorensen, John A. Dustman, J. Phillip Bowen:
Computational methods for conformational analysis of unsymmetrical 1, 3-diamines: 3-aminotropanes.
1371-1378
Electronic Edition (link) BibTeX
- Gilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh:
Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects.
1379-1390
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- Eliseo Ruiz, Joan Cano, Santiago Alvarez, Pere Alemany:
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes.
1391-1400
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- 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.
1401-1411
Electronic Edition (link) BibTeX
- Santiago Melchor Ferrer, José Molina Molina:
Theoretical calculations on C30H12 bowl-shaped hydrocarbons: NMR shielding constants, stability, and aromaticity.
1412-1421
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- Marta Forés, Ludwik Adamowicz:
A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces.
1422-1431
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- Ramón López, E. Del Río, María Isabel Menéndez Rodríguez, Tomás Luis Sordo:
Ab initio study of the reaction of CHO+ with H2O and NH3.
1432-1443
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- Ana M. Graña, Ricardo A. Mosquera:
Atomic and bond properties in functionalized esters and amidesThis article includes Supplementary Material available from the authors upon request or via the Internet at ftp.wiley.com/public/journals/jcc/suppmat/20/1444 or http: //journals.wiley.com/jcc/.
1444-1454
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Volume 20,
Number 14,
15 November 1999
- Thomas Huber, Andrew E. Torda:
Protein sequence threading, the alignment problem, and a two-step strategy.
1455-1467
Electronic Edition (link) BibTeX
- Dean M. Philipp, Richard A. Friesner:
Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide.
1468-1494
Electronic Edition (link) BibTeX
- Bruce L. Bush, Christopher I. Bayly, Thomas A. Halgren:
Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.
1495-1516
Electronic Edition (link) BibTeX
- Rosa Llusar, Armando Beltrán, Juan Andrés, Stéphane Noury, Bernard Silvi:
Topological analysis of electron density in depleted homopolar chemical bonds.
1517-1526
Electronic Edition (link) BibTeX
- K. W. Foreman, Andrew T. Phillips, J. Ben Rosen, Ken A. Dill:
Comparing search strategies for finding global optima on energy landscapes.
1527-1532
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- Marco Scarsi, Amedeo Caflisch:
Comment on the validation of continuum electrostatics models.
1533-1536
Electronic Edition (link) BibTeX
- H. L. Kennedy, Y. Zhao:
Use of STOs in Hartree-Fock calculations: Error analysis and variance-minimized pseudospectral method.
1537-1548
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- Jessica Bartol, Peter Comba, Michael Melter, Marc Zimmer:
Conformational searching of transition metal compounds.
1549-1558
Electronic Edition (link) BibTeX
- Philipp Stampfuss, Wolfgang Wenzel, Hellmut Keiter:
The parallel implementation of configuration-selecting multireference configuration interaction method.
1559-1570
Electronic Edition (link) BibTeX
- D. Genest:
Correlated motions analysis from molecular dynamics trajectories: Statistical accuracy on the determination of canonical correlation coefficients.
1571-1576
Electronic Edition (link) BibTeX
- Gordon M. Crippen:
VRI: 3D QSAR at variable resolution.
1577-1585
Electronic Edition (link) BibTeX
- James E. Boggs:
Guidelines for presentation of methodological choices in the publication of computational results: Ab initio electronic structure calculations.
1587-1590
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- Douglas J. Raber, Wayne C. Guida:
Guidelines for publication of research results from force-field calculations.
1591-1592
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Volume 20,
Number 15,
30 November 1999
- Jenn-Huei Lii, Buyong Ma, Norman L. Allinger:
Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates.
1593-1603
Electronic Edition (link) BibTeX
- Heiko Schäfer, Wilfred F. van Gunsteren, Alan E. Mark:
Estimating relative free energies from a single ensemble: Hydration free energies.
1604-1617
Electronic Edition (link) BibTeX
- Robert W. Harrison:
Integrating quantum and molecular mechanics.
1618-1633
Electronic Edition (link) BibTeX
- Jeffrey W. Godden, Florence L. Stahura, Jürgen Bajorath:
Statistical analysis of computational docking of large compound data bases to distinct protein binding sites.
1634-1643
Electronic Edition (link) BibTeX
- Serge Crouzy, Jérôme Baudry, Jeremy C. Smith, Benoît Roux:
Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin.
1644-1658
Electronic Edition (link) BibTeX
- Canan Baysal, Hagai Meirovitch:
Efficiency of simulated annealing for peptides with increasing geometrical restrictions.
1659-1670
Electronic Edition (link) BibTeX
- István Kolossváry, Wayne C. Guida:
Low-mode conformational search elucidated: Application to C39H80 and flexible docking of 9-deazaguanine inhibitors into PNP.
1671-1684
Electronic Edition (link) BibTeX
Volume 20,
Number 16,
December 1999
- Laura Masgrau, Àngels González-Lafont, José M. Lluch:
Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling.
1685-1692
Electronic Edition (link) BibTeX
- Christian Silvio Pomelli, Jacopo Tomasi, Maurizio Cossi, Vincenzo Barone:
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure.
1693-1701
Electronic Edition (link) BibTeX
- Ming-Jing Hwang, Pei-Ying Chu, Jye-Chan Chen, Ito Chao:
Conformational analysis of three pyrophosphate model species: Diphosphate, methyl diphosphate, and triphosphate.
1702-1715
Electronic Edition (link) BibTeX
- Raffaele Guido Della Valle, Lauri Halonen, Elisabetta Venuti:
Molecular anharmonicity: A computer-aided treatment.
1716-1730
Electronic Edition (link) BibTeX
- Thomas L. Beck:
Multigrid high-order mesh refinement techniques for composite grid electrostatics calculations.
1731-1739
Electronic Edition (link) BibTeX
- David J. Diller, Christophe L. M. J. Verlinde:
A critical evaluation of several global optimization algorithms for the purpose of molecular docking.
1740-1751
Electronic Edition (link) BibTeX
- Bernd Hartke:
Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low-order scaling with cluster size.
1752-1759
Electronic Edition (link) BibTeX
- Wilhelm Huisinga, Christoph Best, Rainer Roitzsch, Christof Schütte, Frank Cordes:
From simulation data to conformational ensembles: Structure and dynamics-based methods.
1760-1774
Electronic Edition (link) BibTeX
Copyright © Sun May 17 00:07:14 2009
by Michael Ley (ley@uni-trier.de)
