Search results for "Journal of Computational Chemistry"

Hits ?▲	Authors	Title	Venue	Year	Link
1	Pedro Gonnet	Pairwise verlet lists: Combining cell lists and verlet lists to improve memory locality and parallelism.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Joop H. van Lenthe, H. B. Broer-Braam, Zahid Rashid	On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory".	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Alexandra Vardi-Kilshtain, Asaf Azuri, Dan Thomas Major	Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Hongping Li, Shuhui Lv, Yijia Bai, Yanjie Xia, Xiaojuan Liu, Jian Meng	First-principle investigation of magnetic coupling mechanism in hypothesized A-site-ordered perovskite YMn3Sc4O12.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Nana Ma, Chunguang Liu, Yong-Qing Qiu, Shiling Sun, Zhongmin Su	Theoretical investigation on redox-switchable second-order nonlinear optical responses of push-pull Cp*CoEt2C2B4H3-expanded (metallo)porphyrins.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Cui Liu, Dong-Xia Zhao, Zhong-Zhi Yang	Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Kiumars Shahrokh, Anita M. Orendt, Garold S. Yost, Thomas E. Cheatham III	Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Soumya Ganguly Neogi, Pinaki Chaudhury	Structure and spectroscopy of water-fluoride microclusters: A combined genetic algorithm and DFT-based study.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Markus Wagener, Jacob de Vlieg, Sander B. Nabuurs	Flexible protein-ligand docking using the Fleksy protocol.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Wei-Quan Tian	Modeling nonlinear optics of nanosystems with sum-over-states model.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Feng Yu	Ab Initio direct classical trajectory investigation on the SN2 reaction of F- with NH2F: Nonstatistical central barrier recrossing dynamics.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Yury N. Vorobjev	Potential of mean force of water-proton bath and molecular dynamic simulation of proteins at constant pH.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Shuhui Lv, Xiaojuan Liu, Hongping Li, Lin Han, Zhongchang Wang, Jian Meng	Insulator-metal transition driven by pressure and B-site disorder in double perovskite La2CoMnO6.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Milind M. Deshmukh, Shigeyoshi Sakaki	Two-step evaluation of binding energy and potential energy surface of van der Waals complexes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran	Density functional study of electronic, bonding, and vibrational properties of Ca (NH2BH3)2.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Sergey Gusarov, Bhalchandra S. Pujari, Andriy Kovalenko	Efficient treatment of solvation shells in 3D molecular theory of solvation.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jiande Gu, Jing Wang, Yaoming Xie, Jerzy Leszczynski, Henry F. Schaefer III	Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Barbara Logan Mooney, L. René Corrales, Aurora E. Clark	MoleculaRnetworks: An integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	P. Nuno Palma, Maria João Bonifácio, Ana Isabel Loureiro, Patrício Soares-da-Silva	Computation of the binding affinities of catechol-O-methyltransferase inhibitors: Multisubstate relative free energy calculations.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Shanshan Tang, Jingping Zhang	Design of donors with broad absorption regions and suitable frontier molecular orbitals to match typical acceptors via substitution on oligo(thienylenevinylene) toward solar cells.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	J. M. C. Marques, A. A. C. C. Pais, P. E. Abreu	On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Xue Li, Zheng Fu, Kenneth M. Merz Jr.	QM/MM refinement and analysis of protein bound retinoic acid.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Sudip Pan, Santanab Giri, Pratim Kumar Chattaraj	A computational study on the hydrogen adsorption capacity of various lithium - Doped boron hydrides.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Debashree Chakraborty, Amalendu Chandra	Voids and necks in liquid ammonia and their roles in diffusion of ions of varying size.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Abolghasem Beheshti, Siavash Riahi, Mohammad Reza Ganjali, Parviz Norouzi	Highlighting and trying to overcome a serious drawback with qspr studies; data collection in different experimental conditions (mixed-QSPR).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Sermsiri Chaiwongwattana, Mayuree Phonyiem, Viwat Vchirawongkwin, Supakit Prueksaaroon, Kritsana Sagarik	Dynamics and mechanism of structural diffusion in linear hydrogen bond.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Niels Hansen, Jozica Dolenc, Matthias Knecht, Sereina Riniker, Wilfred F. van Gunsteren	Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Anan Wu, Xin Xu	DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Joseph D. Yesselman, Daniel J. Price, Jennifer L. Knight, Charles L. Brooks III	MATCH: An atom-typing toolset for molecular mechanics force fields.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Arnim Hellweg, Michael Diedenhofen, Uwe Huniar	thermocalc - A poor man's approach to computational thermochemistry.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Francesco Rao, Martin Spichty	Thermodynamics and kinetics of large-time-step molecular dynamics.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto, Giacomo Prampolini	An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Cai-Hua Zhou, Xiang Zhao	Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: A first-principles study.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Riguang Zhang, Luzhi Song, Baojun Wang, Zhong Li	A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on Cu2O catalyst.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Stefano Costanzi, Santiago Vilar	In Silico screening for agonists and blockers of the β2 adrenergic receptor: Implications of inactive and activated state structures.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Xiao-Jing Liu, Ian Hamilton, Robert P. Krawczyk, Peter Schwerdtfeger	The stability of small helical gold nanorods: A relativistic density functional study.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Mael Bosson, Caroline Richard, Antoine Plet, Sergei Grudinin, Stephane Redon	Interactive quantum chemistry: A divide-and-conquer ASED-MO method.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	R. Thomas Ullmann, G. Matthias Ullmann	GMCT : A Monte Carlo simulation package for macromolecular receptors.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Paulius Mikulskis, Samuel Genheden, Karin Wichmann, Ulf Ryde	A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Michael E. Lasinski, Nichols A. Romero, Shawn T. Brown, Jean-Philippe Blaudeau	Recent performance improvements to the DFT and TDDFT in GAMESS.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Michael Honigmann, Robert J. Buenker, Heinz-Peter Liebermann	Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e- + F2 → F.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jianan Wang, Hong-Liang Xu, Shiling Sun, Ting Gao, Hong-Zhi Li, Hui Li, Zhongmin Su	An effective method for accurate prediction of the first hyperpolarizability of alkalides.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Sampath Koppole, Michael Schaefer	A discriminative Ramachandran potential of mean force aimed at minimizing secondary structure bias.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Timothy H. Click, Sergei Y. Ponomarev, George A. Kaminski	Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Timothy R. Lucas, Brad A. Bauer, Joseph E. Davis, Sandeep Patel	Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fields.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	William B. Sherman	HolT Hunter: Software for identifying and characterizing low-strain DNA holliday triangles.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Anna-Pitschna E. Kunz, Jane R. Allison, Daan P. Geerke, Bruno A. C. Horta, Philippe H. Hünenberger, Sereina Riniker, Nathan Schmid, Wilfred F. van Gunsteren	New functionalities in the GROMOS biomolecular simulation software.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Uttam Sinha Mahapatra, Sudip Chattopadhyay	Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Alla P. Toropova, Andrey A. Toropov, A. Lombardo, Alessandra Roncaglioni, Emilio Benfenati, Giuseppina C. Gini	Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Alexander H. Boschitsch, Pavel V. Danilov	Formulation of a new and simple nonuniform size-modified poisson-boltzmann description.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Franziska Hess, Attila Farkas, Ari P. Seitsonen, Herbert Over	"First-Principles" kinetic monte carlo simulations revisited: CO oxidation over RuO2(110).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Wolf-Dietrich Ihlenfeldt	Comment on the paper "indexing molecules with chemical graph Identifiers" by Elisabeth Gregori-Puigjané, Rut Garriga-Sust, and Jordi Mestres.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Wenjing Zhang, Yanyan Zhu, Donghui Wei, Mingsheng Tang	Mechanisms of the cascade synthesis of substituted 4-amino-1, 2, 4-triazol-3-one from huisgen zwitterion and aldehyde hydrazone: A DFT study.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Supriya Saha, Sougata Pal, Pranab Sarkar, A. L. Rosa, Thomas Frauenheim	A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Peter Deglmann, Stephan Schenk	Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren	On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Wei Wu, Yirong Mo	Reply to comment on the paper "An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory".	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Marcus Lundberg	Understanding cross-boundary events in ONIOM QM: QM' calculations.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Pablo A. Denis	Interaction between alkyl radicals and single wall carbon nanotubes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Tim Geppert, Felix Reisen, Max Pillong, Volker Hähnke, Yusuf Tanrikulu, Christian P. Koch, Anna Maria Perna, Tatiana Batista Perez, Petra Schneider, Gisbert Schneider	Virtual screening for compounds that mimic protein-protein interface epitopes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Qishi Du, Si-Yu Long, Jian-Zong Meng, Ri-Bo Huang	Empirical formulation and parameterization of cation-π interactions for protein modeling.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jean Marie Ducéré, Anne Hemeryck, Alain Estève, Mehdi Djafari Rouhani, Georges Landa, Philippe Ménini, Cyril Tropis, André Maisonnat, Pierre Fau, Bruno Chaudret	A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Takaharu Mori, Fumiko Ogushi, Yuji Sugita	Analysis of lipid surface area in protein-membrane systems combining voronoi tessellation and monte carlo integration methods.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Thiago C. F. Gomes, Munir S. Skaf	Cellulose-Builder: A toolkit for building crystalline structures of cellulose.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Olga Bezkorovaynaya, Alexander Lukyanov, Kurt Kremer, Christine Peter	Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse-grained models.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Feng Yu	Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N center.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Fabrice Avaltroni, Clemence Corminboeuf	Identifying clusters as low-lying mimina - efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Francois Berenger, Rojan Shrestha, Yong Zhou, David Simoncini, Kam Y. J. Zhang	Durandal: Fast exact clustering of protein decoys.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Shuntaro Chiba, Yuich Harano, Roland Roth, Masahiro Kinoshita, Minoru Sakurai	Evaluation of protein-ligand binding free energy focused on its entropic components.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Hui Zhang, Yang Liu, Jing-Yao Liu, Ze-Sheng Li	Theoretical study and rate constants calculation for the reactions X + CF3CH2OCF3 (X = F, Cl, Br).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	V. Ruiz de Angulo, J. Cortés, J. M. Porta	Rigid-CLL: Avoiding constant-distance computations in cell linked-lists algorithms.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Uppula Purushotham, Dolly Vijay, G. Narahari Sastry	A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanine.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Chang G. Ji, John Z. H. Zhang	Effect of interprotein polarization on protein-protein binding energy.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Eshel Faraggi, Tuo Zhang, Yuedong Yang, Lukasz A. Kurgan, Yaoqi Zhou	SPINE X: Improving protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion angles.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jan Rezác, Kevin E. Riley, Pavel Hobza	Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Yusuke Ootani, Tetsuya Taketsugu	Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Steven Lettieri, Daniel M. Zuckerman	Accelerating molecular monte carlo simulations using distance and orientation-dependent energy tables: Tuning from atomistic accuracy to smoothed "coarse-grained" models.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	K. V. Turcheniuk, A. B. Rozhenko	(σ3, λ5)-phosphoranes versus (σ3, λ3)-thiaphosphiranes: Quantum chemical investigation of products of phosphaalkene sulfurization.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Hirofumi Fujimoto, Mariko Higuchi, Manabu Koike, Hirotaka Ode, Miroslav Pinak, Juraj Kotulic Bunta, Toshiyuki Nemoto, Takashi Sakudoh, Naoko Honda, Hideaki Maekawa, Kimiaki Saito, Kozo Tsuchida	A possible overestimation of the effect of acetylation on lysine residues in KQ mutant analysis.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Sergio Rampino, Noelia Faginas Lago, Antonio Laganà, Fermín Huarte-Larrañaga	An extension of the grid empowered molecular simulator to quantum reactive scattering.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Denise Steiner, Chris Oostenbrink, Wilfred F. van Gunsteren	Calculation of the relative free energy of oxidation of azurin at pH 5 and pH 9.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Fangqiang Zhu, Gerhard Hummer	Convergence and error estimation in free energy calculations using the weighted histogram analysis method.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Pradip K. Biswas, Nadeem A. Vellore, Jeremy A. Yancey, Tugba G. Kucukkal, Galen Collier, Bernard R. Brooks, Steven J. Stuart, Robert A. Latour	Simulation of multiphase systems utilizing independent force fields to control intraphase and interphase behavior.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Milan Randic, Damir Vukicevic, Alexandru T. Balaban, Marjan Vracko, Dejan Plavsic	Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Truong Ba Tai, Minh Tho Nguyen	Electronic structure and thermochemical properties of silicon-doped lithium clusters LinSi0/+, n = 1-8: New insights on their stability.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Antonio Ricci, Andrea Brancale	Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: Implications for the Pro-Tide approach.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jinliang Li, Zhenzhen Zhao, Cui Yu, Hongbo Wang, Jianwei Zhao	Theoretical investigation on the transportation behavior of molecular wires with redox reaction.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Andrew J. Logsdail, Z. Y. Li, Roy L. Johnston	Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Gleb Y. Solomentsev, Niall J. English, Damian A. Mooney	Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Bu-Tong Li, Lu-Lin Li, Hai-Shun Wu	Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Yu Li Yan, Yuan Xu Wang	Electronic structure and low temperature thermoelectric properties of In24 M8 O48 (M = Ge4+, Sn4+, Ti4+, and Zr4+).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Jhon Zapata-Rivera, Rosa Caballol, Carmen J. Calzado	The role of macrocyclic ligands in the peroxo/superoxo nature of Ni-O2 biomimetic complexes.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Lingli Tang, Linwei Sai, Jijun Zhao, Ruifeng Qiu	A Topological method for global optimization of clusters: Application to (TiO2)n (n = 1-6).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Deok-Soo Kim, Joonghyun Ryu, Hayong Shin, Youngsong Cho	Beta-decomposition for the volume and area of the union of three-dimensional balls and their offsets.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Valentina Cantatore, Giovanni Granucci, Maurizio Persico	Stochastic model for photoinduced anisotropy.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Elisabet Gregori-Puigjané, Rut Garriga-Sust, Jordi Mestres	Response to the comment by Wolf Ihlenfeldt on the paper "Indexing molecules with chemical graph identifiers".	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	David J. Huggins	Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Patrick Laflamme, Alexandre Beaudoin, Thomas Chapaton, Claude Spino, Armand Soldera	Simulated infrared spectra of triflic acid during proton dissociation.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Li Wang, Yanjie Li, Hong-Qing He, Jinglai Zhang	Hydrogen abstraction reactions of OH radicals with CH3CH2CH2Cl and CH3CHClCH3: A mechanistic and kinetic study.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Philipp Plessow, Florian Weigend	Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals.	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF

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