Volume 22,
Number 1,
15 January 2001
- Donald E. Williams:
Improved intermolecular force field for crystalline oxohydrocarbons including OHO hydrogen bonding.
1-20
Electronic Edition (link) BibTeX
- István Kolossváry, György M. Keserü:
Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3.
21-30
Electronic Edition (link) BibTeX
- Masao Masamura:
Ab initio molecular orbital study of OH-(H2O)n in the gas phase.
31-37
Electronic Edition (link) BibTeX
- Michael G. Razumov, Vladimir L. Melnikov, Igor V. Pletnev:
Molecular mechanics calculations of -diketonate, aqua, and aqua-diketonate complexes of lanthanide ions using Gillespie-Kepert model.
38-50
Electronic Edition (link) BibTeX
- Mikko Linnolahti, Pipsa Hirva, Tapani A. Pakkanen:
Geometry prediction of bridged zirconocene dichlorides by quantum chemical methods.
51-64
Electronic Edition (link) BibTeX
- Alfred D. French, Anne-Marie Kelterer, Glenn P. Johnson, Michael K. Dowd, Christopher J. Cramer:
HF/6-31G* energy surfaces for disaccharide analogs.
65-78
Electronic Edition (link) BibTeX
- Marcel Swart, Piet Th. van Duijnen, Jaap G. Snijders:
A charge analysis derived from an atomic multipole expansion.
79-88
Electronic Edition (link) BibTeX
- Thomas Bredow, Gerald Geudtner, Karl Jug:
Development of the cyclic cluster approach for ionic systems.
89-101
Electronic Edition (link) BibTeX
- K. Endo, S. Koizumi, T. Otsuka, M. Suhara, T. Morohasi, E. Z. Kurmaev, D. P. Chong:
Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules.
102-108
Electronic Edition (link) BibTeX
- Michael Meyer, Thomas Steinke, Maria Brandl, Jürgen Sühnel:
Density functional study of guanine and uracil quartets and of guanine quartet/metal ion complexes.
109-124
Electronic Edition (link) BibTeX
- Masao Masamura:
Ab initio molecular orbital study on the structures and energetics of CH3OH(H2O)n and CH3SH(H2O)n in the gas phase.
125-131
Electronic Edition (link) BibTeX
- Matthias Prall:
Software news and commentsVMD: a graphical tool for the modern chemists.
132-134
Electronic Edition (link) BibTeX
Volume 22,
Number 2,
30 January 2001
- Luis Carballeira, Ignacio Pérez-Juste:
Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions.
135-150
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- Thomas Krüger, Alexander F. Sax:
Distorted silicon hydrides - a comparative study with various density functionals.
151-161
Electronic Edition (link) BibTeX
- Salvador León, Carlos Alemán, Francesc Escalé, Manuel Laso:
MCDP: an advanced tool to simulate comb-like polymers.
162-171
Electronic Edition (link) BibTeX
- Daniel Beuve-Mery, Mehdi Rahman, Philippe Ducarme, Robert Brasseur:
Practical aspects of computational chemistry calculations through PC networks: the RAMSES-Beowulf implementation.
172-177
Electronic Edition (link) BibTeX
- Sergey Vyazovkin:
Modification of the integral isoconversional method to account for variation in the activation energy.
178-183
Electronic Edition (link) BibTeX
- Zhong-Hui Duan, Robert Krasny:
An adaptive treecode for computing nonbonded potential energy in classical molecular systems.
184-195
Electronic Edition (link) BibTeX
- Béla Paizs, Pedro Salvador, Attila G. Császár, Miquel Duran, Sándor Suhai:
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces.
196-207
Electronic Edition (link) BibTeX
- Don Steiger, Rainer Glaser:
Lattice sum calculations for 1/rp interactions via multipole expansions and Euler summation.
208-215
Electronic Edition (link) BibTeX
- Elfi Kraka, Dieter Cremer:
The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs.
216-229
Electronic Edition (link) BibTeX
- Didier Bégué, Claude Pouchan:
Density functional finite cluster method for polarizability of large BeN three-dimensional systems.
230-240
Electronic Edition (link) BibTeX
- Sándor Kristyán, Gábor I. Csonka:
Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
241-254
Electronic Edition (link) BibTeX
- Xavier Gironés, David Robert, Ramon Carbó-Dorca:
TGSA: A molecular superposition program based on topo-geometrical considerations.
255-263
Electronic Edition (link) BibTeX
Volume 22,
Number 3,
February 2001
- Hiroyuki Ito, Hiroshi Nakatsuji:
Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone.
265-272
Electronic Edition (link) BibTeX
- René de Gelder, Ron Wehrens, Jos A. Hageman:
A generalized expression for the similarity of spectra: application to powder diffraction pattern classification.
273-289
Electronic Edition (link) BibTeX
- Siegfried Höfinger, Thomas Simonson:
Dielectric relaxation in proteins: a continuum electrostatics model incorporating dielectric heterogeneity of the protein and time-dependent charges.
290-305
Electronic Edition (link) BibTeX
- Padeleimon Karafiloglou:
A method to calculate the weights of nbo electronic structures from Moffitt's theorem.
306-315
Electronic Edition (link) BibTeX
- Satoshi Okumoto, Shinichi Yamabe:
A computational study of base-catalyzed reactions between isocyanates and epoxides affording 2-oxazolidones and isocyanurates.
316-326
Electronic Edition (link) BibTeX
- Yong Zhang, Xiao-Zeng You:
Charge redistribution effect on the properties of charge transfer complexes HnRXY and HnRX2 (X, Y = F, Cl, Br, I; R = O, S, N, P).
327-338
Electronic Edition (link) BibTeX
- Marcos R. Betancourt, Jeffrey Skolnick:
Finding the needle in a haystack: educing native folds from ambiguous ab initio protein structure predictions.
339-353
Electronic Edition (link) BibTeX
- Andrzej J. Gorczko:
Multiisotopic modeling of fragmentation ion patterns in mass spectra of organometallic and coordination compounds.
354-365
Electronic Edition (link) BibTeX
- Nathaniel R. Luman, Michael P. King, Joseph D. Augspurger:
Predicting 15N amide chemical shifts in proteins. I. An additive model for the backbone contribution.
366-372
Electronic Edition (link) BibTeX
Volume 22,
Number 4,
March 2001
- Dmitrii N. Rassokhin, Victor S. Lobanov, Dimitris K. Agrafiotis:
Nonlinear mapping of massive data sets by fuzzy clustering and neural networks.
373-386
Electronic Edition (link) BibTeX
- Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet:
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
387-406
Electronic Edition (link) BibTeX
- Ingolf Sommer, Richard Brimacombe:
Methods for refining interactively established models of ribosomal RNA towards a physico-chemically plausible structure.
407-417
Electronic Edition (link) BibTeX
- Ingo Muegge:
Effect of ligand volume correction on PMF scoring.
418-425
Electronic Edition (link) BibTeX
- Petr Bou:
Computations of the Raman optical activity via the sum-over-states expansions.
426-435
Electronic Edition (link) BibTeX
- Pei Tang, Igor Zubryzcki, Yan Xu:
Ab Initio Calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane.
436-444
Electronic Edition (link) BibTeX
- Kevin J. Naidoo, Michelle Kuttel:
Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations.
445-456
Electronic Edition (link) BibTeX
- Alexey K. Mazur:
Molecular dynamics of minimal B-DNA.
457-467
Electronic Edition (link) BibTeX
- Michael J. Holst, Nathan A. Baker, Feng Wang:
ErratumAdaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.
475
Electronic Edition (link) BibTeX
Volume 22,
Number 5,
15 April 2001
- Francisco Torrens, José Sánchez-Marín, Ignacio Nebot-Gil:
New dimension indices for the characterization of the solvent-accessible surface.
477-487
Electronic Edition (link) BibTeX
- Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov:
Multidimensional scaling and visualization of large molecular similarity tables.
488-500
Electronic Edition (link) BibTeX
- Vincent Kräutler, Wilfred F. van Gunsteren, Philippe H. Hünenberger:
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.
501-508
Electronic Edition (link) BibTeX
- Kerstin Möhle, Hans-Jörg Hofmann, Walter Thiel:
Description of peptide and protein secondary structures employing semiempirical methods.
509-520
Electronic Edition (link) BibTeX
- Yuhki Ohtsuka, Kazufumi Ohkawa, Hiroshi Nakatsuji:
Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study.
521-527
Electronic Edition (link) BibTeX
- Shuhei Fukawa, Masahiko Hada, Ryoichi Fukuda, Shinji Tanaka, Hiroshi Nakatsuji:
Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4).
528-536
Electronic Edition (link) BibTeX
- Wolfgang Quapp:
Comment On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].
537-540
Electronic Edition (link) BibTeX
- Josep Maria Bofill:
Reply on the comment On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].
541-544
Electronic Edition (link) BibTeX
Volume 22,
Number 6,
30 April 2001
- Xiang-Yuan Li:
Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer.
565-579
Electronic Edition (link) BibTeX
- Jean-Loup Faulon:
Stochastic generator of chemical structure. 4. Building polymeric systems with specified properties.
580-590
Electronic Edition (link) BibTeX
- Linda Yu Zhang, Emilio Gallicchio, Richard A. Friesner, Ronald M. Levy:
Solvent models for protein-ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations.
591-607
Electronic Edition (link) BibTeX
- J. Andrew Grant, Barry T. Pickup, Anthony Nicholls:
A smooth permittivity function for Poisson-Boltzmann solvation methods.
608-640
Electronic Edition (link) BibTeX
- Oleg Borodin, Grant D. Smith, Richard L. Jaffe:
Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions.
641-654
Electronic Edition (link) BibTeX
- Fredrik Blomgren, Sven Larsson, Stephen F. Nelsen:
Electron transfer in bis(hydrazines), a critical test for application of the Marcus model.
655-664
Electronic Edition (link) BibTeX
- Fokke Dijkstra, Joop H. van Lenthe:
Software news and updates.
665-672
Electronic Edition (link) BibTeX
Volume 22,
Number 7,
May 2001
- Irene Nobeli, John B. O. Mitchell, Alexander Alex, Janet M. Thornton:
Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes.
673-688
Electronic Edition (link) BibTeX
- Laurent Emmanuel Dardenne, Araken dos Santos Werneck, Març de Oliveira Neto, Paulo Mascarello Bisch:
Reassociation of fragments using multicentered multipolar expansions: peptide junction treatments to investigate electrostatic properties of proteins.
689-701
Electronic Edition (link) BibTeX
- Luis Fernández Pacios, Pedro C. Gómez:
Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine.
702-716
Electronic Edition (link) BibTeX
- Bilha Sandak:
Multiscale fast summation of long-range charge and dipolar interactions.
717-731
Electronic Edition (link) BibTeX
- Péter Hudáky, Imre Jákli, Attila G. Császár, András Perczel:
Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide.
732-751
Electronic Edition (link) BibTeX
- Andrei M. Tokmachev, Andreì L. Tchougréeff:
Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure.
752-764
Electronic Edition (link) BibTeX
- Pedro Salvador, Béla Paizs, Miquel Duran, Sándor Suhai:
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes.
765-786
Electronic Edition (link) BibTeX
- Zorka Smedarchina, Antonio Fernández-Ramos, Willem Siebrand:
DOIT: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations.
787-801
Electronic Edition (link) BibTeX
- Pei Tang, Igor Zubryzcki, Yan Xu:
Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane.
802
Electronic Edition (link) BibTeX
- Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet:
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
803
Electronic Edition (link) BibTeX
Volume 22,
Number 8,
June 2001
- Bouke P. van Eijck, Wijnand T. M. Mooij, Jan Kroon:
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization.
805-815
Electronic Edition (link) BibTeX
- Bouke P. van Eijck:
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations.
816-826
Electronic Edition (link) BibTeX
- Chang Kon Kim, Jongok Won, Hoon Sik Kim, Yong Soo Kang, Hong Guang Li, Chan Kyung Kim:
Density functional theory studies on the dissociation energies of metallic salts: relationship between lattice and dissociation energies.
827-834
Electronic Edition (link) BibTeX
- Mayumi Kamishima, Masaaki Kojima, Yuzo Yoshikawa:
Calculation of stacking geometries by a modified MM2 method.
835-845
Electronic Edition (link) BibTeX
- Hannes H. Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode:
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine.
846-860
Electronic Edition (link) BibTeX
- Thomas Bredow, Gerald Geudtner, Karl Jug:
MSINDO parameterization for third-row transition metals.
861-887
Electronic Edition (link) BibTeX
- Chong Hak Chae, Dong Gweon Oh, Whanchul Shin:
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique.
888-900
Electronic Edition (link) BibTeX
Volume 22,
Number 9,
15 July 2001
- Rafa Wysokiski, Danuta Michalska:
The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of platinum(II) antitumor drugs: cisplatin and carboplatin.
901-912
Electronic Edition (link) BibTeX
- Luke Fisher, Thomas Holme:
MM3 parameterization for the BN dative bond.
913-922
Electronic Edition (link) BibTeX
- Sundaram Arulmozhiraja, Tadatake Sato, Akira Yabe:
Benzdiynes revisited: ab initio and density functional theory.
923-930
Electronic Edition (link) BibTeX
- G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends, Célia Fonseca Guerra, Stan J. A. van Gisbergen, Jaap G. Snijders, T. Ziegler:
Chemistry with ADF.
931-967
Electronic Edition (link) BibTeX
- A. Toniolo, M. Persico:
Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics.
968-975
Electronic Edition (link) BibTeX
- Vitaly A. Rassolov, Mark A. Ratner, John A. Pople, Paul C. Redfern, Larry A. Curtiss:
6-31G* basis set for third-row atoms.
976-984
Electronic Edition (link) BibTeX
- J. J. Borrás-Almenar, J. M. Clemente-Juan, E. Coronado, B. S. Tsukerblat:
MAGPACK1 A package to calculate the energy levels, bulk magnetic properties, and inelastic neutron scattering spectra of high nuclearity spin clusters.
985-991
Electronic Edition (link) BibTeX
Volume 22,
Number 10,
30 July 2001
- Paul D. Kirchhoff, Rob Brown, Scott Kahn, Marvin Waldman, C. M. Venkatachalam:
Application of structure-based focusing to the estrogen receptor.
993-1003
Electronic Edition (link) BibTeX
- Kyu-Kwang Han, Ki Hae Kim, Byung Jin Mhin, Hyeon S. Son:
Application of the multiensemble sampling to the hydration free energy.
1004-1009
Electronic Edition (link) BibTeX
- Tran Trung Tran, Herbert Treutlein, Antony W. Burgess:
Conformational analysis of thiopeptides: derivation of sp2 sulfur parameters for the CFF91 force field.
1010-1025
Electronic Edition (link) BibTeX
- Tran Trung Tran, Herbert Treutlein, Antony W. Burgess:
Conformational analysis of thiopeptides: (, ) maps of thio-substituted dipeptides.
1026-1037
Electronic Edition (link) BibTeX
- Gilles Tiraboschi, Marie-Claude Fournié-Zaluski, Bernard-Pierre Roques, Nohad Gresh:
Intramolecular chelation of Zn2+ by - and -mercaptocarboxamides. A parallel ab initio and polarizable molecular mechanics investigation. Assessment of the role of multipole transferability.
1038-1047
Electronic Edition (link) BibTeX
- Piotr Cieplak, James W. Caldwell, Peter A. Kollman:
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases.
1048-1057
Electronic Edition (link) BibTeX
- Vladimir A. Bushenkov, J. P. Prates Ramalho, Georgi V. Smirnov:
Adsorption integral equation via complex approximation with constraints: kernel of general form.
1058-1066
Electronic Edition (link) BibTeX
- Xiang-Yuan Li, Ji-Feng Liu:
A theoretical study of solvent effect and reaction mechanism of electron transfer reaction between indole side chain and phenol side chain of peptide involving tryptophan and tyrosine.
1067-1081
Electronic Edition (link) BibTeX
- Pawel Kdzierski, W. Andrzej Sokalski:
Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments.
1082-1097
Electronic Edition (link) BibTeX
- Narutoshi Kamiya, Junichi Higo:
Repeated-annealing sampling combined with multicanonical algorithm for conformational sampling of bio-molecules.
1098-1106
Electronic Edition (link) BibTeX
- Shoji Morita, Shogo Sakai:
IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems.
1107-1112
Electronic Edition (link) BibTeX
- Christopher J. Van Zele, Mark A. Cunningham, Marvin W. Makinen:
Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations.
1113-1123
Electronic Edition (link) BibTeX
Volume 22,
Number 11,
August 2001
- Maral Basma, S. Sundara, Dilek Çalgan, Tereza Vernali, Robert J. Woods:
Solvated ensemble averaging in the calculation of partial atomic charges.
1125-1137
Electronic Edition (link) BibTeX
- Annia Galano, J. Raúl Alvarez-Idaboy, Luis A. Montero, Annik Vivier-Bunge:
OH hydrogen abstraction reactions from alanine and glycine: A quantum mechanical approach.
1138-1153
Electronic Edition (link) BibTeX
- Donald E. Williams:
Improved intermolecular force field for molecules containing H, C, N, and O atoms, with application to nucleoside and peptide crystals.
1154-1166
Electronic Edition (link) BibTeX
- Edward C. Sherer, Christopher J. Cramer:
Quantum chemical characterization of the cytosine: 2-Aminopurine base pair.
1167-1179
Electronic Edition (link) BibTeX
- Carles Curutchet, Modesto Orozco, F. Javier Luque:
Solvation in octanol: parametrization of the continuum MST model.
1180-1193
Electronic Edition (link) BibTeX
- Christopher J. Cramer, Anne-Marie Kelterer, Alfred D. French:
When anomeric effects collide.
1194-1204
Electronic Edition (link) BibTeX
- Lukas D. Schuler, Xavier Daura, Wilfred F. van Gunsteren:
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase.
1205-1218
Electronic Edition (link) BibTeX
Volume 22,
Number 12,
September 2001
- Junmei Wang, Peter A. Kollman:
Automatic parameterization of force field by systematic search and genetic algorithms.
1219-1228
Electronic Edition (link) BibTeX
- Tommi Hassinen, Mikael Peräkylä:
New energy terms for reduced protein models implemented in an off-lattice force field.
1229-1242
Electronic Edition (link) BibTeX
- Hiroaki Umeda, Shiro Koseki, Umpei Nagashima, Michael W. Schmidt:
Parallelization of multireference perturbation calculations with GAMESS.
1243-1251
Electronic Edition (link) BibTeX
- H. Takahashi, T. Hori, H. Hashimoto, T. Nitta:
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents.
1252-1261
Electronic Edition (link) BibTeX
- Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi:
A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution.
1262-1272
Electronic Edition (link) BibTeX
- Gerhard Bringmann, Jörg Mühlbacher, Charlotte Repges, Jörg Fleischhauer:
MD-based CD calculations for the assignment of the absolute axial configuration of the naphthylisoquinoline alkaloid dioncophylline A.
1273-1278
Electronic Edition (link) BibTeX
- Jerzy Cioslowski, Agnieszka Szarecka:
First-principles conformational analysis of the C36H36 spheriphane, a prototype hydrocarbon host cage.
1279-1286
Electronic Edition (link) BibTeX
- Shura Hayryan, Chin-Kun Hu, Shun-Yun Hu, Rung-Ji Shang:
Multicanonical parallel simulations of proteins with continuous potentials.
1287-1296
Electronic Edition (link) BibTeX
Volume 22,
Number 13,
October 2001
- Gernot Frenking, Norman L. Allinger:
Editors' preface.
7-8
Electronic Edition (link) BibTeX
- Paul von Ragué Schleyer:
An appreciation.
9-11
Electronic Edition (link) BibTeX
- Glênisson de Oliveira, Jan M. L. Martin, Indira K. C. Silwal, Joel F. Liebman:
Definitive heat of formation of methylenimine, CH2NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory .
1297-1305
Electronic Edition (link) BibTeX
- Wim Klopper, Claire C. M. Samson, György Tarczay, Attila G. Császár:
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies.
1306-1314
Electronic Edition (link) BibTeX
- Noboru Watanabe, Yohei Kamata, Kota Yamauchi, Yasuo Udagawa:
Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model.
1315-1320
Electronic Edition (link) BibTeX
- F. Wang, H. Mackenzie-Ross, David A. Winkler, Ian E. McCarthy, Laurence Campbell, Michael J. Brunger:
A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene.
1321-1333
Electronic Edition (link) BibTeX
- Li Jie Wang, Se Li, Qian Shu Li:
Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters.
1334-1339
Electronic Edition (link) BibTeX
- Melissa L. P. Price, Dennis Ostrovsky, William L. Jorgensen:
Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field.
1340-1352
Electronic Edition (link) BibTeX
- Kaoru Kobayashi, Yuko Sano, Shigeru Nagase:
Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3).
1353-1358
Electronic Edition (link) BibTeX
- N. Balucani, O. Asvany, Y. T. Lee, Ralf I. Kaiser, N. Galland, M. T. Rayez, Y. Hannachi:
Gas-phase detection of the HBCC (X1) molecule: a combined crossed beam and computational study of the B(2P)+C2H2(1g+) reaction .
1359-1365
Electronic Edition (link) BibTeX
- Stanislav Ya. Umanskii, Konstantin P. Novoselov, Airat Kh. Minushev, Magdalena Siodmiak, Gernot Frenking, Anatoli A. Korkin:
Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis.
1366-1376
Electronic Edition (link) BibTeX
- Amnon Stanger, Elena Tkachenko:
Strain induced bond localization in strained aromatic compounds with extended systems.
1377-1386
Electronic Edition (link) BibTeX
- Petar M. Mitrasinovic:
Quantitative characterization of the PC bonds in ylides of phosphorus.
1387-1395
Electronic Edition (link) BibTeX
- Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes.
1396-1425
Electronic Edition (link) BibTeX
- Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones.
1426-1450
Electronic Edition (link) BibTeX
- Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics calculations on carbonyl compounds. III. Cycloketones.
1451-1475
Electronic Edition (link) BibTeX
- Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation.
1476-1483
Electronic Edition (link) BibTeX
- Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon:
New parallel optimal-parameter fast multipole method (OPFMM).
1484-1501
Electronic Edition (link) BibTeX
- Masahiko Hada, Jian Wan, Ryoichi Fukuda, Hiroshi Nakatsuji:
Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts.
1502-1508
Electronic Edition (link) BibTeX
- Asit K. Chandra, Tadafumi Uchimaru:
Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study.
1509-1521
Electronic Edition (link) BibTeX
- Trung Ngoc Le, Alexander M. Mebel, Ralf I. Kaiser:
Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical.
1522-1535
Electronic Edition (link) BibTeX
- Masae Takahashi, Mitsuo Kira, Kenkichi Sakamoto, Thomas Müller, Yitzhak Apeloig:
Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes.
1536-1541
Electronic Edition (link) BibTeX
- Eluvathingal D. Jemmis, M. Ramalingam, Elambalassery G. Jayasree:
Cationic Closo Carboranes - Promising Weakly Coordinating Ions.
1542-1551
Electronic Edition (link) BibTeX
- Brian J. Duke:
Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries.
1552-1556
Electronic Edition (link) BibTeX
- Corinne Lacaze-Dufaure, Tzonka Mineva, Nino Russo:
On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6 .
1557-1564
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- David A. Hrovat, Richard Vaughan Williams, Alan C. Goren, Weston Thatcher Borden:
B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*.
1565-1573
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- Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III:
Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices.
1574-1589
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- Kathryn N. Rankin, Russell J. Boyd:
A density functional theory study of the dimers of HX (X = F, Cl, and Br).
1590-1597
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- R. B. Sunoj, P. Lakshminarasimhan, V. Ramamurthy, J. Chandrasekhar:
Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones.
1598-1604
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- Matthias Prall, Alexander Wittkopp, Andrey A. Fokin, Peter R. Schreiner:
Substituent effects on the Bergman cyclization of (Z)-1, 5-hexadiyne-3-enes: a systematic computational study.
1605-1614
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Volume 22,
Number 14,
15 November 2001
- Verónica Barone, Juan E. Peralta, Rubén H. Contreras:
NMR 3J(C1, H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects.
1615-1621
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- Lewis Whitehead, Colin M. Edge, Jonathan W. Essex:
Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model.
1622-1633
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- Per E. M. Siegbahn:
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes.
1634-1645
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- Jayaraman Chandrasekhar, Martin Saunders, William L. Jorgensen:
Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers.
1646-1654
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- Jaime Fernández Rico, R. López, G. Ramírez, I. Ema:
Correspondence between GTO and STO molecular basis sets.
1655-1665
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- Jordi Poater, Miquel Duran, Miquel Solà:
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.
1666-1678
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- György G. Ferenczy, János G. Ángyán:
Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method.
1679-1690
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- V. D. de Viterbo, Jadson Cláudio Belchior:
Artificial neural networks applied for studying metallic complexes.
1691-1701
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- D. B. Chesnut:
Localization function study of excitation processes in a set of small isoelectronic molecules.
1702-1711
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- Dimitris K. Agrafiotis, Victor S. Lobanov:
Multidimensional scaling of combinatorial libraries without explicit enumeration.
1712-1722
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Volume 22,
Number 15,
30 November 2001
- Miroslav Pinak:
Molecular dynamics simulation of thymine glycol-lesioned DNA reveals specific hydration at the lesion.
1723-1731
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- Aldo Jongejan, Jaap A. Jongejan, Wilfred R. Hagen:
Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation.
1732-1749
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- Yuan-Ping Pang, Emanuele Perola, Kun Xu, Franklyn G. Prendergast:
EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases.
1750-1771
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- Tatyana Kuznetsova, Bjôrn Kvamme:
Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures.
1772-1781
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- Carl S. Ewig, Rajiv Berry, Uri Dinur, Jörg-Rüdiger Hill, Ming-Jing Hwang, Haiying Li, Chris Liang, Jon Maple, Zhengwei Peng, Thomas P. Stockfisch, Thomas S. Thacher, Lisa Yan, Xiangshan Ni, Arnold T. Hagler:
Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds.
1782-1800
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- Wolfgang Kliesch:
EQUIPATH - an equilibrial path tracing routine for the use with the program package GAUSSIAN94.
1801-1816
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- Odonírio Abrahão-Júnior, Paulo G. B. D. Nascimento, Sérgio E. Galembeck:
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine.
1817-1829
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- Federico Fogolari, G. Esposito, P. Viglino, Henriette Molinari:
Molecular mechanics and dynamics of biomolecules using a solvent continuum model.
1830-1842
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- Xiaoliang Qian, Daniel Strahs, Tamar Schlick:
A new program for optimizing periodic boundary models of solvated biomolecules (PBCAID).
1843-1850
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- Eduardo J. Delgado, Joel B. Alderete:
Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors.
1851-1856
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- Michael Schaefer, Christian Bartels, Fabrice Leclerc, Martin Karplus:
Effective atom volumes for implicit solvent models: comparison between Voronoi volumes and minimum fluctuation volumes.
1857-1879
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Volume 22,
Number 16,
December 2001
- Sor-Koon Goh, Dennis S. Marynick:
Ability of fullerenes to act as 6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study.
1881-1886
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- Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay:
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons.
1887-1895
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- Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau, John M. Dyke:
Ab initio calculations on the and states of AlNC and simulation of the AlNC - emission spectra.
1896-1906
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- Yu-Guo Tao, Yi-Hong Ding, Jian-Jun Liu, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun:
Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.
1907-1919
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- Olivier Quinet, Benoît Champagne, Bernard Kirtman:
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction.
1920-1932
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- Berit Mannfors, Noemi G. Mirkin, Kim Palmö, Samuel Krimm:
A polarizable electrostatic model of the N-methylacetamide dimer.
1933-1943
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- J. Hauck, K. Mika:
Ground-state structures of polymers.
1944-1955
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- Nicolas Budin, Nicolas Majeux, Catherine Tenette-Souaille, Amedeo Caflisch:
Structure-based ligand design by a build-up approach and genetic algorithm search in conformational space.
1956-1970
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- Michael Thormann, Miquel Pons:
Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms.
1971-1982
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- Junichi Higo, Yasunobu Sugimoto, Katsuzo Wakabayashi, Haruki Nakamura:
Collective motions of myosin head derived from backbone molecular dynamics and combination with X-ray solution scattering data.
1983-1994
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- Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao:
Investigation of the use of density functionals in second- and third-row transition metal dimer calculations.
1995-2009
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- Young-Kyu Han:
Density functional studies of AnF6 (An=U, Np, and Pu) and UF6-nCln (n=1-6) using hybrid functionals: geometries and vibrational frequencies.
2010-2017
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- Marta Filizola, Silvina M. Tasso, Gilda H. Loew, Hugo O. Villar:
Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors.
2018-2027
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- Chao-Ping Liu, J. J. Soares Neto:
Revisiting the generator coordinate approximation for calculating the ro-vibrational energies of H.
2028-2039
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Copyright © Sun May 17 00:07:15 2009
by Michael Ley (ley@uni-trier.de)