Search results for "Journal of Computational Chemistry"

Hits ?▲	Authors	Title	Venue	Year	Link
1	Jianming Wu, Xin Xu	Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	K. S. Kang, J. W. Davenport, J. Glimm, D. E. Keyes, M. McGuigan	Linear augmented Slater-type orbital method for free standing clusters.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Frank Eckert, Ivo Leito, Ivari Kaljurand, Agnes Kütt, Andreas Klamt, Michael Diedenhofen	Prediction of acidity in acetonitrile solution with COSMO-RS.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Hui Zhang, Guiling Zhang, Jing-Yao Liu, Miao Sun, Bo Liu, Ze-Sheng Li	Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Sandro Chiodo, Nino Russo	One-electron spin-orbit contribution by effective nuclear charges.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Maik Goette, Helmut Grubmüller	Accuracy and convergence of free energy differences calculated from nonequilibrium switching processes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Stanislav Böhm, Otto Exner	Interaction of two functional groups through the benzene ring: Theory and experiment.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Weiyang Chen, Bo Liao, Wen Zhu, Hao Liu, Qingguang Zeng	An ant colony pairwise alignment based on the dot plots.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Nikolaj Otte, Marco Bocola, Walter Thiel	Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Wenbo Yu, Lei Liang, Zijing Lin, Sanliang Ling, Maciej Haranczyk, Maciej Gutowski	Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	A. Martín Pendás, M. A. Blanco, E. Francisco	Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez	Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Ritwik Kavathekar, Subodh Khire, V. Ganesh, Anuja P. Rahalkar, Shridhar R. Gadre	WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Yun-Xiang Lu, Jian-Wei Zou, Ji-Cai Fan, Wen-Na Zhao, Yong-Jun Jiang, Qing-Sen Yu	Ab initio calculations on halogen-bonded complexes and comparison with density functional methods.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Chris Oostenbrink	Efficient free energy calculations on small molecule host-guest systems - A combined linear interaction energy/one-step perturbation approach.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Pedro A. Derosa	A combined semiempirical-DFT study of oligomers within the finite-chain approximation, evolution from oligomers to polymers.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Hua Zhu, Daiqian Xie	N2O in small para-hydrogen clusters: Structures and energetics.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Ji-Lai Li, Cai-Yun Geng, Yuxiang Bu, Xu-Ri Huang, Chia-Chung Sun	Conformational transition pathway in the allosteric process of calcium-induced recoverin: Molecular dynamics simulations.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao	A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	A. S. Zyubin, A. M. Mebel, M. Hayashi, H. C. Chang, S. H. Lin	Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Li-Ping Ju, Ke-Li Han, John Z. H. Zhang	Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactions.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Hao Zhang, Yun-Hong Zhang, Feng Wang	Theoretical understanding on the v1-SO42- band perturbed by the formation of magnesium sulfate ion pairs.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Gernot Frenking, Charles L. Brooks III, Shigeyoshi Sakaki	Editors' note.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Keith T. Butler, F. Javier Luque, Xavier Barril	Toward accurate relative energy predictions of the bioactive conformation of drugs.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Vincent Liégeois, Benoît Champagne	Vibrational Raman optical activity of pi-conjugated helical systems: Hexahelicene and heterohelicenes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Hajime Okamoto, Tetsuo Yamada, Shuichiro Kihara, Kazumasa Takechi, Hiroyuki Takagi, Kyozaburo Takeda	Conformational transitions of cyclic D, L-peptides.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Juan M. Ramírez-Anguita, Àngels González-Lafont, José M. Lluch	Formation pathways of DMSO from DMS-OH in the presence of O2 and NOx: A theoretical study.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jinhyuk Lee, Sihyun Ham, Wonpil Im	Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distance.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Andreas Vitalis, Rohit V. Pappu	ABSINTH: A new continuum solvation model for simulations of polypeptides in aqueous solutions.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Hong-Liang Xu, Fang-Fang Wang, Zhi-Ru Li, Bing-Qiang Wang, Di Wu, Wei Chen, Guang-Tao Yu, Feng Long Gu, Yuriko Aoki	The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Michael Devereux, Paul L. A. Popelier, Iain M. McLay	Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Al Mokhtar Lamsabhi, Otilia Mó, Soledad Gutiérrez-Oliva, Patricia Pérez, Alejandro Toro-Labbé, Manuel Yáñez	The mechanism of double proton transfer in dimers of uracil and 2-thiouracil - The reaction force perspective.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Arghya Barman, Woody Taves, Rajeev Prabhakar	Insights into the mechanism of methionine oxidation catalyzed by metal (Cu2+, Zn2+, and Fe3+) - Amyloid beta (Abeta) peptide complexes: A computational study.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Lei Yang, Jing-Yao Liu, Su-Qin Wan, Ze-Sheng Li	Theoretical studies of the reactions of CF3CHCLOCHF2/CF3CHFOCHF2 with OH radical and Cl atom and their product radicals with OH.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Matthew A. Addicoat, Gregory F. Metha	Kick: Constraining a stochastic search procedure with molecular fragments.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Mark S. Friedrichs, Peter Eastman, Vaidyanathan Vishal, Mike Houston, Scott Legrand, Adam L. Beberg, Daniel L. Ensign, Christopher M. Bruns, Vijay S. Pande	Accelerating molecular dynamic simulation on graphics processing units.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Stephan Frickenhaus, Srinivasaraghavan Kannan, Martin Zacharias	Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Miguel Arenas, M. Carmen Villaverde, Fredy Sussman	Prediction and analysis of binding affinities for chemically diverse HIV-1 PR inhibitors by the modified SAFE_p approach.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Riccardo Concu, Gianni Podda, Eugenio Uriarte, Humberto González Díaz	Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentials.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Johannes Schwöbel, Ralf-Uwe Ebert, Ralph Kühne, Gerrit Schüürmann	Modeling the H bond donor strength of -OH, -NH, and -CH sites by local molecular parameters.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Ahmed Dkhissi, Jean Marie Ducéré, Ralf Blossey, Claude Pouchan	Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Marcel Swart, Joost N. P. Van Stralen, F. Matthias Bickelhaupt, Maria João Ramos	Role of the variable active site residues in the function of thioredoxin family oxidoreductases.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Meiyan Wang, Lin Cheng, Bo Hong, Zhijian Wu	Reaction mechanism of palladium-catalyzed silastannation of allenes by density functional theory.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jason Martin, Jon Baker, Peter Pulay	Comments on the molecular geometry of ferrocene: The dangers of using quantum chemistry programs as black boxes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jeffrey S. Tan, Stephan X. M. Boerrigter, Raymond P. Scaringe, Kenneth R. Morris	Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Yasuomi Kiyota, Jun-Ya Hasegawa, Kazuhiro Fujimoto, Ben Swerts, Hiroshi Nakatsuji	A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Li Wang, Jing-Yao Liu, Hong Gao, Su-Qin Wan, Ze-Sheng Li	Dual-level direct dynamics studies for the reactions of OH radical with bromine-substituted ethanes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Cherumuttathu H. Suresh, Neetha Mohan, K. Periya Vijayalakshmi, Renjumon George, Janice M. Mathew	Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Pär Söderhjelm, Ulf Ryde	Conformational dependence of charges in protein simulations.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Victor M. Anisimov, Vladislav L. Bugaenko	QM/QM docking method based on the variational finite localized molecular orbital approximation.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Young Kee Kang, Nam Sook Kang	Conformational preferences of N-methoxycarbonyl proline dipeptide.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Yingfu Jiang, Paul Iglinski, Lukasz A. Kurgan	Prediction of protein folding rates from primary sequences using hybrid sequence representation.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Bing Niu, Lin Lu, Liang Liu, Tian Hong Gu, Kai-Yan Feng, Wen-Cong Lu, Yu-Dong Cai	HIV-1 protease cleavage site prediction based on amino acid property.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Zunnan Huang, Chung F. Wong	Conformational selection of protein kinase A revealed by flexible-ligand flexible-protein docking.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Celestino Angeli	On the nature of the pi -> pi* ionic excited states: The V state of ethene as a prototype.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Laura R. Hofto, Caroline E. Lee, Mauricio Cafiero	The importance of aromatic-type interactions in serotonin synthesis: Protein-ligand interactions in tryptophan hydroxylase and aromatic amino acid decarboxylase.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Miguel A. F. de Souza, Elizete Ventura, Regiane C. M. U. Araújo, Mozart N. Ramos, Silmar A. do Monte	CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Oliver J. Clarke, Martin J. Parker	Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical model.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Edmond P. F. Lee, Daniel K. W. Mok, Foo-Tim Chau, John M. Dyke	A combined ab initio and Franck-Condon factor simulation study on the photodetachment spectrum of ScO2-.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Emanuel H. Rubensson, Elias Rudberg, Pawel Salek	Truncation of small matrix elements based on the Euclidean norm for blocked data structures.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jorge A. Vila, Héctor A. Baldoni, Harold A. Scheraga	Performance of density functional models to reproduce observed 13Calpha chemical shifts of proteins in solution.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Darren J. Simpson, Thomas Bredow, Andrea R. Gerson	MSINDO study of acid promoted dissolution of planar MgO and NiO surfaces.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Pei-Kun Yang, Carmay Lim	Strategies to model the near-solute solvent molecular density/polarization.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Xiaolei Zhu, Luhua Lai	A novel method for enzyme design.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Rong Wang, Jian-Sheng Wang, Gui-Rong Liu, Jongyoon Han, Yu-Zong Chen	Simulation of DNA electrophoresis in systems of large number of solvent particles by coarse-grained hybrid molecular dynamics approach.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	C. Mediavilla, José Tortajada, V. G. Baonza	Modeling high pressure reactivity in unsaturated systems: Application to dimethylacetylene.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jon Baker, Krzysztof Wolinski, Massimo Malagoli, Don Kinghorn, Pawel Wolinski, Gábor Magyarfalvi, Svein Saebo, Tomasz Janowski, Peter Pulay	Quantum chemistry in parallel with PQS.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Wenli Zou, Wenjian Liu	Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Sarah Remmert, Carol Parish	Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivatives.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Hiroaki Umeda, Yuichi Inadomi, Hiroaki Honda, Umpei Nagashima	Parallel Fock matrix construction program for molecular orbital calculation - Specific computer with a hierarchical network.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Heiko Jacobsen	Chemical bonding in view of electron charge density and kinetic energy density descriptors.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Ján Busa, Shura Hayryan, Chin-Kun Hu, Jaroslav Skrivánek, Ming-Chya Wu	Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	V. Ganesh	MeTA studio: A cross platform, programmable IDE for computational chemist.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Lennart Nilsson	Efficient table lookup without inverse square roots for calculation of pair wise atomic interactions in classical simulations.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Loriano Storchi, Giuseppe Vitillaro, Francesco Tarantelli	Implementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jin Wang, Jin Huai Liu	Novel bi-transition metallic encapsulated naphthalene-like Si20 prismatic cage: A DFT investigation.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Yuto Komeiji, Takeshi Ishikawa, Yuji Mochizuki, Hiroshi Yamataka, Tatsuya Nakano	Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Lixin Zhan, Jeff Z. Y. Chen, Wing-Ki Liu	Comparison of predicted native structures of Met-enkephalin based on various accessible-surface-area solvent models.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Anatoliy Volkov, Tibor Koritsanszky, Michal Chodkiewicz, Harry F. King	On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Zuzana Jirousková, Radka Svobodová Vareková, Jakub Vanek, Jaroslav Koca	Software news and updates electronegativity equalization method: Parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Juan I. Rodríguez, Andreas M. Köster, Paul W. Ayers, Ana Santos-Valle, Alberto Vela, Gabriel Merino	An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Alexey Aleksandrov, Thomas Simonson	Molecular mechanics models for tetracycline analogs.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Grzegorz Mazur, Radoslaw Wlodarczyk	Application of the dressed time-dependent density functional theory for the excited states of linear polyenes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Zanxia Cao, Zhixiong Lin, Jun Wang, Haiyan Liu	Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Alexander Rurainski, Andreas Hildebrandt, Hans-Peter Lenhof	A consensus line search algorithm for molecular potential energy functions.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Vincenzo Barone, Maurizio Casarin, Daniel Forrer, Michele Pavone, Mauro Sambi, Andrea Vittadini	Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Michael D. Altman, Jaydeep P. Bardhan, Jacob K. White, Bruce Tidor	Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson-Boltzmann equation with curved boundary elements.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Daniel Escudero, Antonio Frontera, David Quiñonero, Pere M. Deyà	Interplay between anion-pi and hydrogen bonding interactions.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jakub Kaminský, Jirí sEbek, Petr Bour	Molecular dynamics with restrictions derived from optical spectra.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Gwonchan Yoon, Hyeong-Jin Park, Sungsoo Na, Kilho Eom	Mesoscopic model for mechanical characterization of biological protein materials.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Liuming Yan, Changle Shao, Xiaobo Ji	Evaluation of electroosmotic drag coefficient of water in hydrated sodium perfluorosulfonate electrolyte polymer.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Wen Lai Huang, Qingshan Zhu	DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Wissam Helal, Stefano Evangelisti, Thierry Leininger, Daniel Maynau	Ab-initio multireference study of an organic mixed-valence Spiro molecular system.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Artur Galstyan, Ernst-Walter Knapp	Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Michael Gilleßen, Richard Dronskowski	A combinatorial study of full Heusler alloys by first-principles computational methods.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	F. Iori, Rosa Di Felice, E. Molinari, Stefano Corni	GolP: An atomistic force-field to describe the interaction of proteins with Au(111) surfaces in water.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Lingchun Song, Jinshuai Song, Yirong Mo, Wei Wu	An efficient algorithm for energy gradients and orbital optimization in valence bond theory.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Amanda M. Salisburg, Ashley L. Deline, Katrina W. Lexa, George C. Shields, Karl N. Kirschner	Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Xue-Gang Yang, Duan Chen, Min Wang, Ying Xue, Yu Zong Chen	Prediction of antibacterial compounds by machine learning approaches.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Chao Deng, Xiao-Peng Wu, Xiao-Ming Sun, Yi Ren, Ying-Hong Sheng	Neutral hydrolyses of carbon disulfide: An ab initio study of water catalysis.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF

Publications at "Journal of Computational Chemistry"( http://dblp.L3S.de/Venues/Journal_of_Computational_Chemistry )