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ORCIDJournal of Computational Chemistry, Volume 22
Volume 22, Number 1, 15 January 2001
- Donald E. Williams:
Improved intermolecular force field for crystalline oxohydrocarbons including OHO hydrogen bonding. 1-20 - 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 - Masao Masamura:
Ab initio molecular orbital study of OH-(H2O)n in the gas phase. 31-37 - 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 - Mikko Linnolahti, Pipsa Hirva, Tapani A. Pakkanen:
Geometry prediction of bridged zirconocene dichlorides by quantum chemical methods. 51-64 - 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 - Marcel Swart, Piet Th. van Duijnen, Jaap G. Snijders:
A charge analysis derived from an atomic multipole expansion. 79-88 - Thomas Bredow, Gerald Geudtner, Karl Jug:
Development of the cyclic cluster approach for ionic systems. 89-101 - Kazunaka Endo, Seiji Koizumi, Takao Otsuka, M. Suhara, T. Morohasi, E. Z. Kurmaev, Delano P. Chong:
Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules. 102-108 - 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 - 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 - Matthias Prall:
Software news and commentsVMD: a graphical tool for the modern chemists. 132-134
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 - Thomas Krüger, Alexander F. Sax:
Distorted silicon hydrides - a comparative study with various density functionals. 151-161 - Salvador León, Carlos Alemán, Francesc Escalé, Manuel Laso:
MCDP: an advanced tool to simulate comb-like polymers. 162-171 - Daniel Beuve-Mery, Mehdi Rahman, Philippe Ducarme, Robert Brasseur:
Practical aspects of computational chemistry calculations through PC networks: the RAMSES-Beowulf implementation. 172-177 - Sergey Vyazovkin:
Modification of the integral isoconversional method to account for variation in the activation energy. 178-183 - Zhong-Hui Duan, Robert Krasny:
An adaptive treecode for computing nonbonded potential energy in classical molecular systems. 184-195 - 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 - Don Steiger, Rainer Glaser:
Lattice sum calculations for 1/rp interactions via multipole expansions and Euler summation. 208-215 - Elfi Kraka, Dieter Cremer:
The para-didehydropyridine, para-didehydropyridinium, and related biradicals - a contribution to the chemistry of enediyne antitumor drugs. 216-229 - Didier Bégué, Claude Pouchan:
Density functional finite cluster method for polarizability of large BeN three-dimensional systems. 230-240 - 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 - Xavier Gironés, David Robert, Ramon Carbó-Dorca:
TGSA: A molecular superposition program based on topo-geometrical considerations. 255-263
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 - René de Gelder, Ron Wehrens, Jos A. Hageman:
A generalized expression for the similarity of spectra: application to powder diffraction pattern classification. 273-289 - Siegfried Höfinger, Thomas Simonson:
Dielectric relaxation in proteins: a continuum electrostatics model incorporating dielectric heterogeneity of the protein and time-dependent charges. 290-305 - Padeleimon Karafiloglou:
A method to calculate the weights of nbo electronic structures from Moffitt's theorem. 306-315 - Satoshi Okumoto, Shinichi Yamabe:
A computational study of base-catalyzed reactions between isocyanates and epoxides affording 2-oxazolidones and isocyanurates. 316-326 - 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 - Marcos R. Betancourt, Jeffrey Skolnick:
Finding the needle in a haystack: educing native folds from ambiguous ab initio protein structure predictions. 339-353 - Andrzej J. Gorczko:
Multiisotopic modeling of fragmentation ion patterns in mass spectra of organometallic and coordination compounds. 354-365 - 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
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 - 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 - Ingolf Sommer, Richard Brimacombe:
Methods for refining interactively established models of ribosomal RNA towards a physico-chemically plausible structure. 407-417 - Ingo Muegge:
Effect of ligand volume correction on PMF scoring. 418-425 - Petr Bou:
Computations of the Raman optical activity via the sum-over-states expansions. 426-435 - Pei Tang, Igor Zubryzcki, Yan Xu:
Ab Initio Calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane. 436-444 - Kevin J. Naidoo, Michelle Kuttel:
Water structure about the dimer and hexamer repeat units of amylose from molecular dynamics computer simulations. 445-456 - Alexey K. Mazur:
Molecular dynamics of minimal B-DNA. 457-467 - Michael J. Holst, Nathan A. Baker, Feng Wang:
ErratumAdaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples. 475
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 - Dimitris K. Agrafiotis, Dmitrii N. Rassokhin, Victor S. Lobanov:
Multidimensional scaling and visualization of large molecular similarity tables. 488-500 - 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 - Kerstin Möhle, Hans-Jörg Hofmann, Walter Thiel:
Description of peptide and protein secondary structures employing semiempirical methods. 509-520 - 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 - 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 - 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 - 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
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 - Jean-Loup Faulon:
Stochastic generator of chemical structure. 4. Building polymeric systems with specified properties. 580-590 - 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 - J. Andrew Grant, Barry T. Pickup, Anthony Nicholls:
A smooth permittivity function for Poisson-Boltzmann solvation methods. 608-640 - 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 - Fredrik Blomgren, Sven Larsson, Stephen F. Nelsen:
Electron transfer in bis(hydrazines), a critical test for application of the Marcus model. 655-664 - Fokke Dijkstra, Joop H. van Lenthe:
Software news and updates. 665-672
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 - 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 - Luis Fernández Pacios, Pedro C. Gómez:
Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine. 702-716 - Bilha Sandak:
Multiscale fast summation of long-range charge and dipolar interactions. 717-731 - 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 - Andrei M. Tokmachev, Andreì L. Tchougréeff:
Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure. 752-764 - 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 - 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 - Pei Tang, Igor Zubryzcki, Yan Xu:
Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane. 802 - 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
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 - Bouke P. van Eijck:
Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations. 816-826 - 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 - Mayumi Kamishima, Masaaki Kojima, Yuzo Yoshikawa:
Calculation of stacking geometries by a modified MM2 method. 835-845 - 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 - Thomas Bredow, Gerald Geudtner, Karl Jug:
MSINDO parameterization for third-row transition metals. 861-887 - 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
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 - Luke Fisher, Thomas Holme:
MM3 parameterization for the BN dative bond. 913-922 - Sundaram Arulmozhiraja, Tadatake Sato, Akira Yabe:
Benzdiynes revisited: ab initio and density functional theory. 923-930 - G. te Velde, Friedrich Matthias Bickelhaupt, Evert Jan Baerends, Célia Fonseca Guerra, Stan J. A. van Gisbergen, Jaap G. Snijders, Tom Ziegler:
Chemistry with ADF. 931-967 - Alessandro Toniolo, M. Persico:
Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics. 968-975 - 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 - J. J. Borrás-Almenar, Juan M. Clemente-Juan, Eugenio Coronado, Boris 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
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 - Kyu-Kwang Han, Ki Hae Kim, Byung Jin Mhin, Hyeon S. Son:
Application of the multiensemble sampling to the hydration free energy. 1004-1009 - Tran Trung Tran, Herbert R. Treutlein, Antony W. Burgess:
Conformational analysis of thiopeptides: derivation of sp2 sulfur parameters for the CFF91 force field. 1010-1025 - Tran Trung Tran, Herbert R. Treutlein, Antony W. Burgess:
Conformational analysis of thiopeptides: (, ) maps of thio-substituted dipeptides. 1026-1037 - 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 - 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 - Vladimir A. Bushenkov, J. P. Prates Ramalho, Georgi V. Smirnov:
Adsorption integral equation via complex approximation with constraints: kernel of general form. 1058-1066 - 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 - Pawel Kdzierski, W. Andrzej Sokalski:
Analysis of the transferability of atomic multipoles for amino acids in modeling macromolecular charge distribution from fragments. 1082-1097 - Narutoshi Kamiya, Junichi Higo:
Repeated-annealing sampling combined with multicanonical algorithm for conformational sampling of bio-molecules. 1098-1106 - Shoji Morita, Shogo Sakai:
IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems. 1107-1112 - Christopher J. Van Zele, Mark A. Cunningham, Marvin W. Makinen:
Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations. 1113-1123
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 - 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 - 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 - Edward C. Sherer, Christopher J. Cramer:
Quantum chemical characterization of the cytosine: 2-Aminopurine base pair. 1167-1179 - Carles Curutchet, Modesto Orozco, F. Javier Luque:
Solvation in octanol: parametrization of the continuum MST model. 1180-1193 - Christopher J. Cramer, Anne-Marie Kelterer, Alfred D. French:
When anomeric effects collide. 1194-1204 - Lukas D. Schuler, Xavier Daura, Wilfred F. van Gunsteren:
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. 1205-1218
Volume 22, Number 12, September 2001
- Junmei Wang, Peter A. Kollman:
Automatic parameterization of force field by systematic search and genetic algorithms. 1219-1228 - Tommi Hassinen, Mikael Peräkylä:
New energy terms for reduced protein models implemented in an off-lattice force field. 1229-1242 - Hiroaki Umeda, Shiro Koseki, Umpei Nagashima, Michael W. Schmidt:
Parallelization of multireference perturbation calculations with GAMESS. 1243-1251 - Hideaki Takahashi, Takumi Hori, Hideaki Hashimoto, Tomoshige Nitta:
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents. 1252-1261 - Christian Silvio Pomelli, Jacopo Tomasi, Roberto Cammi:
A Symmetry adapted tessellation of the GEPOL surface: applications to molecular properties in solution. 1262-1272 - 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 - Jerzy Cioslowski, Agnieszka Szarecka:
First-principles conformational analysis of the C36H36 spheriphane, a prototype hydrocarbon host cage. 1279-1286 - Shura Hayryan, Chin-Kun Hu, Shun-Yun Hu, Rung-Ji Shang:
Multicanonical parallel simulations of proteins with continuous potentials. 1287-1296
Volume 22, Number 13, October 2001
- Gernot Frenking, Norman L. Allinger:
Editors' preface. 7-8 - Paul von Ragué Schleyer:
An appreciation. 9-11 - 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 - Wim Klopper, Claire C. M. Samson, György Tarczay, Attila G. Császár:
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies. 1306-1314 - 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 - Feng 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 - Li Jie Wang, Se Li, Qian Shu Li:
Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters. 1334-1339 - 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 - Kaoru Kobayashi, Yuko Sano, Shigeru Nagase:
Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3). 1353-1358 - Nadia Balucani, O. Asvany, Y. T. Lee, Ralf I. Kaiser, Nicolas 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 - 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 - Amnon Stanger, Elena Tkachenko:
Strain induced bond localization in strained aromatic compounds with extended systems. 1377-1386 - Petar M. Mitrasinovic:
Quantitative characterization of the PC bonds in ylides of phosphorus. 1387-1395 - Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes. 1396-1425 - Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones. 1426-1450 - Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics calculations on carbonyl compounds. III. Cycloketones. 1451-1475 - Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger:
Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation. 1476-1483 - Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon:
New parallel optimal-parameter fast multipole method (OPFMM). 1484-1501 - Masahiko Hada, Jian Wan, Ryoichi Fukuda, Hiroshi Nakatsuji:
Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts. 1502-1508 - Asit K. Chandra, Tadafumi Uchimaru:
Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study. 1509-1521 - 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 - Masae Takahashi, Mitsuo Kira, Kenkichi Sakamoto, Thomas Müller, Yitzhak Apeloig:
Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes. 1536-1541 - Eluvathingal D. Jemmis, M. Ramalingam, Elambalassery G. Jayasree:
Cationic Closo Carboranes - Promising Weakly Coordinating Ions. 1542-1551 - Brian J. Duke:
Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries. 1552-1556 - Corinne Lacaze-Dufaure, Tzonka Mineva, Nino Russo:
On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6 . 1557-1564 - David A. Hrovat, Richard Vaughan Williams, Alan C. Goren, Weston Thatcher Borden:
B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*. 1565-1573 - 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 - Kathryn N. Rankin, Russell J. Boyd:
A density functional theory study of the dimers of HX (X = F, Cl, and Br). 1590-1597 - Raghavan 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 - 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
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 - 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 - Per E. M. Siegbahn:
Modeling aspects of mechanisms for reactions catalyzed by metalloenzymes. 1634-1645 - Jayaraman Chandrasekhar, Martin R. Saunders, William L. Jorgensen:
Efficient exploration of conformational space using the stochastic search method: application to -peptide oligomers. 1646-1654 - Jaime Fernández Rico, Rafael López, Guillermo Ramírez, Ignacio Ema:
Correspondence between GTO and STO molecular basis sets. 1655-1665 - 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 - 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 - V. D. de Viterbo, Jadson Cláudio Belchior:
Artificial neural networks applied for studying metallic complexes. 1691-1701 - D. B. Chesnut:
Localization function study of excitation processes in a set of small isoelectronic molecules. 1702-1711 - Dimitris K. Agrafiotis, Victor S. Lobanov:
Multidimensional scaling of combinatorial libraries without explicit enumeration. 1712-1722
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 - 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 - 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 - Tatyana Kuznetsova, Bjørn Kvamme:
Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures. 1772-1781 - 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 - Wolfgang Kliesch:
EQUIPATH - an equilibrial path tracing routine for the use with the program package GAUSSIAN94. 1801-1816 - Odonírio Abrahão-Júnior, Paulo G. B. D. Nascimento, Sérgio Emanuel Galembeck:
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine. 1817-1829 - Federico Fogolari, Gennaro Esposito, Paolo Viglino, Henriette Molinari:
Molecular mechanics and dynamics of biomolecules using a solvent continuum model. 1830-1842 - Xiaoliang Qian, Daniel Strahs, Tamar Schlick:
A new program for optimizing periodic boundary models of solvated biomolecules (PBCAID). 1843-1850 - 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 - 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
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 - Bing Wang, Ulrich Fleischer, James F. Hinton, Peter Pulay:
Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbons. 1887-1895 - 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 - 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 - 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 - Berit Mannfors, Noemi G. Mirkin, Kim Palmö, Samuel Krimm:
A polarizable electrostatic model of the N-methylacetamide dimer. 1933-1943 - Jürgen Hauck, Kevin Mika:
Ground-state structures of polymers. 1944-1955 - 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 - Michael Thormann, Miquel Pons:
Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms. 1971-1982 - 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 - Susumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao:
Investigation of the use of density functionals in second- and third-row transition metal dimer calculations. 1995-2009 - 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 - 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 - 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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