Search results for "Journal of Computational Chemistry"

Hits ?▲	Authors	Title	Venue	Year	Link
1	Alexander V. Popov, Yury N. Vorobjev, Dmitry O. Zharkov	MDTRA: A molecular dynamics trajectory analyzer with a graphical user interface.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	György G. Ferenczy	Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Gonzalo Astray, Juan F. Gálvez, Juan C. Mejuto, Oscar A. Moldes, Iago Montoya	Esters flash point prediction using artificial neural networks.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	György G. Ferenczy	Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jian-Dong Zhang, Shu-Jin Li, Fu-Ming Tao	Ab initio calculations of the Ar-ethane intermolecular potential energy surface using bond function basis sets.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet	Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Zhixiong Lin, Wilfred F. van Gunsteren	On the choice of a reference state for one-step perturbation calculations between polar and nonpolar molecules in a polar environment.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Thomas Simonson, Priyadarshi Satpati	Simulating GTP: Mg and GDP: Mg with a simple force field: A structural and thermodynamic analysis.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Ole Schütt, Daniel Sebastiani	Spectroscopic fingerprints of toroidal nuclear quantum delocalization via Ab Initio path integral simulations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Maggie Ng, Daniel K. W. Mok, Edmond P. F. Lee, John M. Dyke	Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	M. Rohrmüller, Sonja Herres-Pawlis, M. Witte, W. G. Schmidt	Bis-μ-oxo and μ-η2: η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jia-Lin Chang, Cyong-Huei Huang, Sue-Chang Chen, Tsung-Hao Yin, Yi-Tsung Chen	An analytical approach for computing franck-condon integrals of harmonic oscillators with arbitrary dimensions.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Angelika Baranowska-Laczkowska, Berta Fernández, Robert Zalesny	New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Alessandro Erba, Matteo Ferrabone, Roberto Orlando, Roberto Dovesi	Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jirí Kessler, Martin Dracínský, Petr Bour	Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Maël Bosson, Sergei Grudinin, Stephane Redon	Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Juan Zeng, LiLi Duan, John Z. H. Zhang, Ye Mei	A numerically stable restrained electrostatic potential charge fitting method.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Kunal Roy, Pratim Chakraborty, Indrani Mitra, Probir Kumar Ojha, Supratik Kar, Rudra Narayan Das	Some case studies on application of "rm2" metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Louis P. Lee, Daniel J. Cole, Mike C. Payne, Chris-Kriton Skylaris	Natural bond orbital analysis in the ONETEP code: Applications to large protein systems.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Ananth P. Kaushik, Paulette Clancy	Solvent-driven symmetry of self-assembled nanocrystal superlattices - A computational study.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Ning Ma, Ying-Hua Chung, Arjan van der Vaart	Free energy simulation of helical transitions.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Anita de Ruiter, Stefan Boresch, Chris Oostenbrink	Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Ignacio Viciano, Slawomir Berski, Sergio Martí, Juan Andrés	New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Danny E. P. Vanpoucke, Patrick Bultinck, Isabel Van Driessche	Extending Hirshfeld-I to bulk and periodic materials.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Satoru G. Itoh, Hisashi Okumura	Coulomb replica-exchange method: Handling electrostatic attractive and repulsive forces for biomolecules.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Joakim P. M. Jämbeck, Francesca Mocci, Alexander Lyubartsev, Aatto Laaksonen	Partial atomic charges and their impact on the free energy of solvation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Karina Kornobis, Neeraj Kumar, Piotr Lodowski, Maria Jaworska, Piotr Piecuch, Jesse J. Lutz, Bryan M. Wong, Pawel M. Kozlowski	Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	János Pipek, Szilvia Nagy	An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Paola Antoniotti, Elena Bottizzo, Stefano Borocci, Maria Giordani, Felice Grandinetti	Gas-phase reactions of SiHn+ (n = 1, 2) with NF3: A computational investigation on the detailed mechanistic aspects [J. Comp. Chem. 33, 1918-1926].	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Marcin Nowosielski, Marcin Hoffmann, Aneta Kuron, Malgorzata Korycka-Machala, Jaroslaw Dziadek	The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Kenta Yamada, Nobuaki Koga	Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P&[BOND];O bond in phosphine oxides.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Danny E. P. Vanpoucke, Isabel Van Driessche, Patrick Bultinck	Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Rui Yang, Alistair P. Rendell	First principles study of gallium cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun, Nohad Gresh	Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jeffrey R. Wagner, Gouthaman S. Balaraman, Michiel J. M. Niesen, Adrien B. Larsen, Abhinandan Jain, Nagarajan Vaidehi	Advanced techniques for constrained internal coordinate molecular dynamics.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Christopher Pfleger, Sebastian Radestock, Elena Schmidt, Holger Gohlke	Global and local indices for characterizing biomolecular flexibility and rigidity.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Raman K. Singh, Takao Tsuneda	Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Stephen J. Barigye, Yovani Marrero-Ponce, Yoan Martínez López, Francisco Torrens, Luis Manuel Artiles-Martínez, Ricardo W. Pino-Urias, Oscar Martínez Santiago	Relations frequency hypermatrices in mutual, conditional and joint entropy-based information indices.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jeremy P. Coe, Daniel J. Taylor, Martin J. Paterson	Monte carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Juan I. Rodríguez	An efficient method for computing the QTAIM topology of a scalar field: The electron density case.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Li Yang, Alauddin Ahmed, Stanley I. Sandler	Comparison of two simulation methods to compute solvation free energies and partition coefficients.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	David Casanova	Efficient implementation of restricted active space configuration interaction with the hole and particle approximation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Elijah Roberts, John E. Stone, Zaida Luthey-Schulten	Lattice microbes: High-performance stochastic simulation method for the reaction-diffusion master equation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Yannick G. Spill, Guillaume Bouvier, Michael Nilges	A convective replica-exchange method for sampling new energy basins.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jennifer L. Knight, Joseph D. Yesselman, Charles L. Brooks III	Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Nikola Minovski, Andrej Perdih, Marjana Novic, Tomaz Solmajer	Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against mycobacterium tuberculosis.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Hongguang Liu, Jin Yong Lee	Electric field assisted oxygen removal from the basal plane of the graphitic material.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Christopher J. R. Illingworth, Sree V. Chintapalli, Stefano A. Serapian, Andrew D. Miller, Vaclav Veverka, Mark D. Carr, Christopher A. Reynolds	The statistical significance of selected sense-antisense peptide interactions [J. Comp. Chem. 33, 1440-1447].	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Vladimir V. Rybkin, Anton O. Simakov, Vebjørn Bakken, Simen Reine, Thomas Kjærgaard, Trygve Helgaker, Einar Uggerud	Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale born-oppenheimer direct dynamics.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Andranik Kazaryan, Evert Jan Baerends	Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Yutaka Uejima, Ryo Maezono	GPGPU for orbital function evaluation with a new updating scheme.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Mohsen Chitsaz, Stephen L. Mayo	GRID: A high-resolution protein structure refinement algorithm.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Paul Mach, Patrice Koehl	An analytical method for computing atomic contact areas in biomolecules.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Pavel M. Polestshuk	Accurate integration over atomic regions bounded by zero-flux surfaces.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Ardita Shkurti, Mario Orsi, Enrico Macii, Elisa Ficarra, Andrea Acquaviva	Acceleration of coarse grain molecular dynamics on GPU architectures.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Michael F. Peintinger, Daniel Vilela Oliveira, Thomas Bredow	Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jianan Wang, Jun-Ling Jin, Yun Geng, Shiling Sun, Hong-Liang Xu, Ying-Hua Lu, Zhongmin Su	An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Robert J. Buenker, Heinz-Peter Liebermann, Yu Zhang, Yong Wu, Lingling Yan, Chunhua Liu, Yizhi Qu, Jianguo Wang	Adjustment of born-oppenheimer electronic wave functions to simplify close coupling calculations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Xuchang Ouyang, Shuo Zhou, Chinh Tran To Su, Zemei Ge, Runtao Li, Chee Keong Kwoh	CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Soumya Ganguly Neogi, Pinaki Chaudhury	Structure and spectroscopic aspects of water-halide ion clusters: A study based on a conjunction of stochastic and quantum chemical methods.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Terutaka Yoshizawa, Shigeyoshi Sakaki	NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the douglas-kroll-hess hamiltonian.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Drahomír Hnyk, Elambalassery G. Jayasree	Cationic Closo-carboranes 2. Do computed 11B and 13C NMR chemical shifts support their experimental availability?	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Josep M. Porta, Leonard Jaillet	Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Dong-Jun Yu, Jun Hu, Yan Huang, Hong-Bin Shen, Yong Qi, Zhenmin Tang, Jing-Yu Yang	TargetATPsite: A template-free method for ATP-binding sites prediction with residue evolution image sparse representation and classifier ensemble.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jin Yang, Paul J. Dauenhauer, Ashwin Ramasubramaniam	The role of water in the adsorption of oxygenated aromatics on Pt and Pd.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Pawel Malyszek, Jacek Koput	Accurate Ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Mingyue Zheng, Yanlian Li, Bing Xiong, Hualiang Jiang, Jingkang Shen	Water PMF for predicting the properties of water molecules in protein binding site.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Zhanghui Chen, Xiangwei Jiang, Jingbo Li, Shushen Li, Linwang Wang	PDECO: Parallel differential evolution for clusters optimization.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Shelley A. Smith, Karen E. Hand, Melissa L. Love, Glake Hill, David H. Magers	Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Olga Yuzlenko, Themis Lazaridis	Membrane protein native state discrimination by implicit membrane models.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Torsten Kerber, Rachel Nathaniel Kerber, Xavier Rozanska, Philippe Sautet, Paul Fleurat-Lessard	QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, Shigeyoshi Sakaki	Consistent scheme for computing standard hydrogen electrode and redox potentials.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Angelika Baranowska-Laczkowska, Wojciech Bartkowiak, Robert W. Góra, Filip Pawlowski, Robert Zalesny	On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Ramon Carbó-Dorca	Notes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Liudmyla Sviatenko, Leonid Gorb, Frances Hill, Jerzy Leszczynski	Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Robert A. Evarestov, Andrei V. Bandura, Dmitrii D. Kuruch	BaTiO3-based nanolayers and nanotubes: First-principles calculations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Thomas A. Manz	Comment on "Extending hirshfeld-i to bulk and periodic materials".	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Bradley Scott Perrin Jr., Shuqiang Niu, Toshiko Ichiye	Calculating standard reduction potentials of [4Fe-4S] proteins.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jihyun Shim, Xiao Zhu, Robert B. Best, Alexander D. MacKerell Jr.	(Ala)4-X-(Ala)4 as a model system for the optimization of the χ1 and χ2 amino acid side-chain dihedral empirical force field parameters.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Anthony Scemama, Michel Caffarel, Emmanuel Oseret, William Jalby	Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jin Yu Xiang, Jay W. Ponder	A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Hongmei Liu, Hongbo Wang, Jianwei Zhao, Manabu Kiguchi	Molecular rectification in triangularly shaped graphene nanoribbons.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Rahul Kar, Jong-Won Song, Kimihiko Hirao	Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Mark Pinsky, Amir Zait, Maayan Bonjack, David Avnir	Continuous symmetry analyses: Cnv and Dn measures of molecules, complexes, and proteins.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Marcus V. P. dos Santos, Eduardo C. Aguiar, João Bosco P. Da Silva, Ricardo L. Longo	PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Binju Wang, Zexing Cao	How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Sheng-You Huang, Xiaoqin Zou	A nonredundant structure dataset for benchmarking protein-RNA computational docking.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Soumen Saha, Rituparna Bhattacharjee, Ram Kinkar Roy	Hardness potential derivatives and their relation to fukui indices.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Yu Liu, Lei Zhao, Wentao Li, Dongyu Zhao, Miao Song 0005, Yongliang Yang	FIPSDock: A new molecular docking technique driven by fully informed swarm optimization algorithm.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	E. Iype, M. Hütter, A. P. J. Jansen, S. V. Nedea, C. C. M. Rindt	Parameterization of a reactive force field using a monte carlo algorithm.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Xiaohua Zhang, Sergio E. Wong, Felice C. Lightstone	Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Hiroshi Watanabe, Marcus Elstner, Thomas Steinbrecher	Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Jinshuai Song, Zhenhua Chen, Sason Shaik, Wei Wu	An efficient algorithm for complete active space valence bond self-consistent field calculation.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	J. Drujon, Y. Carissan	Pseudopotentials for hybridized carbon atoms.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Susanne Pape, Franziska Hoffgaard, Mirjam Dür, Kay Hamacher	Distance dependency and minimum amino acid alphabets for decoy scoring potentials.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Halina Szatylowicz, Tadeusz Marek Krygowski, Célia Fonseca Guerra, F. Matthias Bickelhaupt	Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Goran Kovacevic, Aleksandar Sabljic	Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Michel Masella, Daniel Borgis, Philippe Cuniasse	A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Heng-Qing Wu, Rong-Lin Zhong, Yu-He Kan, Shiling Sun, Min Zhang, Hong-Liang Xu, Zhongmin Su	After the electronic field: Structure, bonding, and the first hyperpolarizability of HArF.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF
1	Yang Zhong, Sandeep Patel	Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.	Journal of Computational Chemistry	2013	DBLP DOI BibTeX RDF

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