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Volume 34, Number 1, January 2013 Editorials
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https://dblp.org/rec/journals/jcc/PinskyZBA13 Mark Pinsky , Amir Zait , Maayan Bonjack , David Avnir : Continuous symmetry analyses: C nv and D n measures of molecules, complexes, and proteins. 2-9 share record
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https://dblp.org/rec/journals/jcc/PapeHDH13 Susanne Pape , Franziska Hoffgaard , Mirjam Dür , Kay Hamacher : Distance dependency and minimum amino acid alphabets for decoy scoring potentials. 10-20 export record
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https://dblp.org/rec/journals/jcc/MatsuiKOSS13 Toru Matsui , Yasutaka Kitagawa , Mitsutaka Okumura , Yasuteru Shigeta , Shigeyoshi Sakaki : Consistent scheme for computing standard hydrogen electrode and redox potentials. 21-26 export record
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journals/jcc/SamsonyukS13 share record
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https://dblp.org/rec/journals/jcc/SamsonyukS13 Andriy Samsonyuk , Christoph Scheurer : Configuration space partitioning and matrix buildup scaling for the vibrational configuration interaction method. 27-37 share record
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https://dblp.org/rec/journals/jcc/SongCSW13 Jinshuai Song , Zhenhua Chen , Sason Shaik , Wei Wu : An efficient algorithm for complete active space valence bond self-consistent field calculation. 38-48 share record
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https://dblp.org/rec/journals/jcc/DrujonC13 J. Drujon , Yannick Carissan : Pseudopotentials for hybridized carbon atoms. 49-59 share record
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https://dblp.org/rec/journals/jcc/YangDR13 Jin Yang , Paul J. Dauenhauer , Ashwin Ramasubramaniam : The role of water in the adsorption of oxygenated aromatics on Pt and Pd. 60-66 share record
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https://dblp.org/rec/journals/jcc/LiuZLZSY13 Yu Liu , Lei Zhao , Wentao Li , Dongyu Zhao , Miao Song , Yongliang Yang : FIPSDock: A new molecular docking technique driven by fully informed swarm optimization algorithm. 67-75 Volume 34, Number 2, January 2013 Full Papers
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https://dblp.org/rec/journals/jcc/Randic13 Milan Randic : Very efficient search for nucleotide alignments. 77-82 share record
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https://dblp.org/rec/journals/jcc/UejimaM13 Yutaka Uejima , Ryo Maezono : GPGPU for orbital function evaluation with a new updating scheme. 83-94 share record
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https://dblp.org/rec/journals/jcc/ZhaoS0SH13 Yutong Zhao , Fu Kit Sheong , Jian Sun , Pedro Sander , Xuhui Huang : A fast parallel clustering algorithm for molecular simulation trajectories. 95-104 share record
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https://dblp.org/rec/journals/jcc/MachK13 Paul Mach , Patrice Koehl : An analytical method for computing atomic contact areas in biomolecules. 105-120 share record
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https://dblp.org/rec/journals/jcc/LiuZLC13 Yuan Liu , Jijun Zhao , Fengyu Li , Zhongfang Chen : Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods. 121-131 share record
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https://dblp.org/rec/journals/jcc/SpillBN13 Yannick G. Spill , Guillaume Bouvier , Michael Nilges : A convective replica-exchange method for sampling new energy basins. 132-140 share record
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https://dblp.org/rec/journals/jcc/BushnellG13 Eric A. C. Bushnell , James W. Gauld : An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: The case of the nonheme iron enzyme 8R-LOX. 141-148 share record
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https://dblp.org/rec/journals/jcc/YamadaK13 Kenta Yamada , Nobuaki Koga : Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P‒O bond in phosphine oxides. 149-161 Volume 34, Number 3, January 2013 Full Papers
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https://dblp.org/rec/journals/jcc/ZhongP13 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. 163-174 export record
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https://dblp.org/rec/journals/jcc/EvarestovBK13 Robert A. Evarestov , Andrei V. Bandura , Dmitrii D. Kuruch : BaTiO3 -based nanolayers and nanotubes: First-principles calculations. 175-186 export record
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https://dblp.org/rec/journals/jcc/JambeckMLL13 Joakim P. M. Jämbeck , Francesca Mocci , Alexander Lyubartsev , Aatto Laaksonen : Partial atomic charges and their impact on the free energy of solvation. 187-197 export record
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https://dblp.org/rec/journals/jcc/WatanabeES13 Hiroshi C. Watanabe , Marcus Elstner , Thomas Steinbrecher : Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics. 198-205 export record
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https://dblp.org/rec/journals/jcc/Polestshuk13 Pavel M. Polestshuk : Accurate integration over atomic regions bounded by zero-flux surfaces. 206-219 export record
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https://dblp.org/rec/journals/jcc/PflegerRSG13 Christopher Pfleger , Sebastian Radestock , Elena Schmidt , Holger Gohlke : Global and local indices for characterizing biomolecular flexibility and rigidity. 220-233 share record
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https://dblp.org/rec/journals/jcc/PortaJ13 Josep M. Porta , Leonard Jaillet : Exploring the energy landscapes of flexible molecular loops using higher-dimensional continuation. 234-244 share record
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https://dblp.org/rec/journals/jcc/RobertsSL13 Elijah Roberts , John E. Stone , Zaida Luthey-Schulten : Lattice microbes: High-performance stochastic simulation method for the reaction-diffusion master equation. 245-255
Erratum
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https://dblp.org/rec/journals/jcc/IllingworthCSMVCR13 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]. 256 export record
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https://dblp.org/rec/journals/jcc/AntoniottiBBGG13 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]. 257 Volume 34, Number 4, February 2013 Full Papers
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https://dblp.org/rec/journals/jcc/BarigyeMLTAPS13 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. 259-274 export record
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https://dblp.org/rec/journals/jcc/Baranowska-LaczkowskaFZ13 Angelika Baranowska-Laczkowska , Berta Fernández , Robert Zalesny : New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes. 275-283 share record
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https://dblp.org/rec/journals/jcc/YangAS13 Li Yang , Alauddin Ahmed , Stanley I. Sandler : Comparison of two simulation methods to compute solvation free energies and partition coefficients. 284-293 share record
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https://dblp.org/rec/journals/jcc/PiekosM13 Lukasz Piekos , Mariusz Pawel Mitoraj : Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: An insight from static and molecular dynamics simulations. 294-304 share record
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https://dblp.org/rec/journals/jcc/LiuL13 Hongguang Liu , Jin Yong Lee : Electric field assisted oxygen removal from the basal plane of the graphitic material. 305-310 share record
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https://dblp.org/rec/journals/jcc/HuangZ13 Sheng-You Huang , Xiaoqin Zou : A nonredundant structure dataset for benchmarking protein-RNA computational docking. 311-318
Software News and Updates
Volume 34, Number 5, February 2013 Full Papers
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https://dblp.org/rec/journals/jcc/MalyszekK13 Pawel Malyszek , Jacek Koput : Accurate Ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide. 337-345 share record
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https://dblp.org/rec/journals/jcc/ErbaFOD13 Alessandro Erba , Matteo Ferrabone , Roberto Orlando , Roberto Dovesi : Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon. 346-354 export record
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journals/jcc/AstrayGMMM13 share record
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https://dblp.org/rec/journals/jcc/AstrayGMMM13 Gonzalo Astray , Juan F. Gálvez , Juan C. Mejuto , Oscar A. Moldes , Iago Montoya : Esters flash point prediction using artificial neural networks. 355-359 share record
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https://dblp.org/rec/journals/jcc/LiuWZK13 Hongmei Liu , Hongbo Wang , Jianwei Zhao , Manabu Kiguchi : Molecular rectification in triangularly shaped graphene nanoribbons. 360-365 share record
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https://dblp.org/rec/journals/jcc/KesslerDB13 Jirí Kessler , Martin Dracínský , Petr Bour : Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties. 366-371 share record
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https://dblp.org/rec/journals/jcc/WangC13 Binju Wang , Zexing Cao : How water molecules modulate the hydration of CO2 in water solution: Insight from the cluster-continuum model calculations. 372-378 share record
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https://dblp.org/rec/journals/jcc/SinghT13 Raman K. Singh , Takao Tsuneda : Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions. 379-386 share record
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https://dblp.org/rec/journals/jcc/LinG13 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. 387-393 share record
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https://dblp.org/rec/journals/jcc/KadamV13 Shantanu Kadam , Kumar Vanka : Solving the problem of negative populations in approximate accelerated stochastic simulations using the representative reaction approach. 394-404 export record
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https://dblp.org/rec/journals/jcc/VanpouckeBD13 Danny E. P. Vanpoucke , Patrick Bultinck , Isabel Van Driessche : Extending Hirshfeld-I to bulk and periodic materials. 405-417
Letters to the Editor
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https://dblp.org/rec/journals/jcc/Manz13 Thomas A. Manz : Comment on "Extending hirshfeld-i to bulk and periodic materials". 418-421 export record
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https://dblp.org/rec/journals/jcc/VanpouckeDB13 Danny E. P. Vanpoucke , Isabel Van Driessche , Patrick Bultinck : Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'. 422-427 Volume 34, Number 6, March 2013 Full Papers
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https://dblp.org/rec/journals/jcc/LeeCPS13 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. 429-444 share record
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https://dblp.org/rec/journals/jcc/ChitsazM13 Mohsen Chitsaz , Stephen L. Mayo : GRID: A high-resolution protein structure refinement algorithm. 445-450 export record
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https://dblp.org/rec/journals/jcc/PeintingerOB13 Michael F. Peintinger , Daniel Vilela Oliveira , Thomas Bredow : Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations. 451-459 share record
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https://dblp.org/rec/journals/jcc/PipekN13 János Pipek , Szilvia Nagy : An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations. 460-465 share record
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https://dblp.org/rec/journals/jcc/YangW13 Jack Yang , Mark P. Waller : Revealing noncovalent interactions in quantum crystallography: Taurine revisited. 466-470 share record
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https://dblp.org/rec/journals/jcc/NeogiC13 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. 471-491 share record
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https://dblp.org/rec/journals/jcc/BossonGR13 Maël Bosson , Sergei Grudinin , Stephane Redon : Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry. 492-504 share record
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https://dblp.org/rec/journals/jcc/MarquesP13 Jorge M. C. Marques , Francisco Baptista Pereira : A detailed investigation on the global minimum structures of mixed rare-gas clusters: Geometry, energetics, and site occupancy. 505-517
Software News and Updates
Volume 34, Number 7, March 2013 Full Papers
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https://dblp.org/rec/journals/jcc/KaushikC13 Ananth P. Kaushik , Paulette Clancy : Solvent-driven symmetry of self-assembled nanocrystal superlattices - A computational study. 523-532 export record
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journals/jcc/RybkinSBRKHU13 share record
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https://dblp.org/rec/journals/jcc/RybkinSBRKHU13 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. 533-544 share record
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https://dblp.org/rec/journals/jcc/NgMLD13 Maggie Ng , Daniel K. W. Mok , Edmond P. F. Lee , John M. Dyke : Rate coefficients of the CF3 CHFCF3 + H → CF3 CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths. 545-557 share record
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https://dblp.org/rec/journals/jcc/SmithHLHM13 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? 558-565 export record
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journals/jcc/WangJGSXLS13 share record
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https://dblp.org/rec/journals/jcc/WangJGSXLS13 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. 566-575 share record
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https://dblp.org/rec/journals/jcc/PerrinNI13 Bradley Scott Perrin Jr. , Shuqiang Niu , Toshiko Ichiye : Calculating standard reduction potentials of [4Fe-4S] proteins. 576-582 share record
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https://dblp.org/rec/journals/jcc/ZhengLXJS13 Mingyue Zheng , Yanlian Li , Bing Xiong , Hualiang Jiang , Jingkang Shen : Water PMF for predicting the properties of water molecules in protein binding site. 583-592 share record
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https://dblp.org/rec/journals/jcc/ShimZBM13 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. 593-603
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Volume 34, Number 8, March 2013 Full Papers
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https://dblp.org/rec/journals/jcc/KovacevicS13 Goran Kovacevic , Aleksandar Sabljic : Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene. 646-655 share record
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https://dblp.org/rec/journals/jcc/HnykJ13 Drahomír Hnyk , Elambalassery G. Jayasree : Cationic Closo -carboranes 2. Do computed 11 B and 13 C NMR chemical shifts support their experimental availability? 656-661 share record
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https://dblp.org/rec/journals/jcc/SahaBR13 Soumen Saha , Rituparna Bhattacharjee , Ram Kinkar Roy : Hardness potential derivatives and their relation to fukui indices. 662-672 share record
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https://dblp.org/rec/journals/jcc/ZhangLT13 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. 673-680 share record
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https://dblp.org/rec/journals/jcc/Rodriguez13 Juan I. Rodríguez : An efficient method for computing the QTAIM topology of a scalar field: The electron density case. 681-686 export record
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https://dblp.org/rec/journals/jcc/ThomasCCWB13 Dennis G. Thomas , Jaehun Chun , Zhan Chen , Guo-Wei Wei , Nathan A. Baker : Parameterization of a geometric flow implicit solvation model. 687-695 export record
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https://dblp.org/rec/journals/jcc/SzatylowiczKGB13 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. 696-705 Volume 34, Number 9, April 2013 Full Papers
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https://dblp.org/rec/journals/jcc/RealTSMV13 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. 707-719 share record
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https://dblp.org/rec/journals/jcc/Casanova13 David Casanova : Efficient implementation of restricted active space configuration interaction with the hole and particle approximation. 720-730 share record
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https://dblp.org/rec/journals/jcc/YuzlenkoL13 Olga Yuzlenko , Themis Lazaridis : Membrane protein native state discrimination by implicit membrane models. 731-738 share record
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https://dblp.org/rec/journals/jcc/XiangP13 Jin Yu Xiang , Jay W. Ponder : A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field. 739-749 export record
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journals/jcc/NowosielskiHKKD13 share record
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https://dblp.org/rec/journals/jcc/NowosielskiHKKD13 Marcin Nowosielski , Marcin Hoffmann , Aneta Kuron , Malgorzata Korycka-Machala , Jaroslaw Dziadek : The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics. 750-756 share record
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https://dblp.org/rec/journals/jcc/ChangHCYC13 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. 757-765 export record
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journals/jcc/Carbo-Dorca13 share record
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https://dblp.org/rec/journals/jcc/Carbo-Dorca13 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. 766-779 export record
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https://dblp.org/rec/journals/jcc/VicianoBMA13 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. 780-789 export record
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https://dblp.org/rec/journals/jcc/MinovskiPNS13 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 . 790-801 Volume 34, Number 10, April 2013 Full Papers
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https://dblp.org/rec/journals/jcc/ShkurtiOMFA13 Ardita Shkurti , Mario Orsi , Enrico Macii , Elisa Ficarra , Andrea Acquaviva : Acceleration of coarse grain molecular dynamics on GPU architectures. 803-818 export record
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journals/jcc/Baranowska-LaczkowskaBGPZ13 share record
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https://dblp.org/rec/journals/jcc/Baranowska-LaczkowskaBGPZ13 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. 819-826 share record
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https://dblp.org/rec/journals/jcc/SchuttS13 Ole Schütt , Daniel Sebastiani : Spectroscopic fingerprints of toroidal nuclear quantum delocalization via Ab Initio path integral simulations. 827-835 share record
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https://dblp.org/rec/journals/jcc/SimonsonS13 Thomas Simonson , Priyadarshi Satpati : Simulating GTP: Mg and GDP: Mg with a simple force field: A structural and thermodynamic analysis. 836-846 share record
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https://dblp.org/rec/journals/jcc/ZengDZM13 Juan Zeng , LiLi Duan , John Z. H. Zhang , Ye Mei : A numerically stable restrained electrostatic potential charge fitting method. 847-853 share record
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https://dblp.org/rec/journals/jcc/Ferenczy13 György G. Ferenczy : Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation. 854-861 share record
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https://dblp.org/rec/journals/jcc/Ferenczy13a György G. Ferenczy : Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation. 862-869 share record
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https://dblp.org/rec/journals/jcc/KazaryanB13 Andranik Kazaryan , Evert Jan Baerends : Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study. 870-878 share record
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https://dblp.org/rec/journals/jcc/ChoiGB13 Yoonjoo Choi , Karl E. Griswold , Chris Bailey-Kellogg : Structure-based redesign of proteins for minimal T-cell epitope content. 879-891 Volume 34, Number 11, April 2013 Full Papers
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https://dblp.org/rec/journals/jcc/KnightYB13 Jennifer L. Knight , Joseph D. Yesselman , Charles L. Brooks III : Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes. 893-903 export record
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journals/jcc/WagnerBNLJV13 share record
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https://dblp.org/rec/journals/jcc/WagnerBNLJV13 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. 904-914 share record
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https://dblp.org/rec/journals/jcc/ZhangWL13 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. 915-927 export record
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journals/jcc/BuenkerLZWYLQW13 share record
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https://dblp.org/rec/journals/jcc/BuenkerLZWYLQW13 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. 928-937 export record
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journals/jcc/ScemamaCOJ13 share record
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https://dblp.org/rec/journals/jcc/ScemamaCOJ13 Anthony Scemama , Michel Caffarel , Emmanuel Oseret , William Jalby : Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond. 938-951 share record
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https://dblp.org/rec/journals/jcc/WuZKSZXS13 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. 952-957 share record
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https://dblp.org/rec/journals/jcc/KarSH13 Rahul Kar , Jong-Won Song , Kimihiko Hirao : Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies. 958-964
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https://dblp.org/rec/journals/jcc/HomeyerG13 Nadine Homeyer , Holger Gohlke : FEW: A workflow tool for free energy calculations of ligand binding. 965-973 share record
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https://dblp.org/rec/journals/jcc/YuHHSQTY13 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. 974-985 Volume 34, Number 12, May 2013 Full Papers
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journals/jcc/KornobisKLJPLWK13 share record
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https://dblp.org/rec/journals/jcc/KornobisKLJPLWK13 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. 987-1004 export record
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journals/jcc/RenCMWFLHLZWXY13 share record
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https://dblp.org/rec/journals/jcc/RenCMWFLHLZWXY13 Yanliang Ren , Bo Chi , Osama Melhem , Ke Wei , Lingling Feng , Yongjian Li , Xinya Han , Ding Li , Ying Zhang , Jian Wan , Xin Xu , Minghui Yang : Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory. 1005-1012 export record
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https://dblp.org/rec/journals/jcc/YoshizawaS13 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. 1013-1023 share record
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https://dblp.org/rec/journals/jcc/RuiterBO13 Anita de Ruiter , Stefan Boresch , Chris Oostenbrink : Comparison of thermodynamic integration and Bennett's acceptance ratio for calculating relative protein-ligand binding free energies. 1024-1034 export record
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https://dblp.org/rec/journals/jcc/RohrmullerHWS13 Martin Rohrmüller , Sonja Herres-Pawlis , Matthias Witte , Wolf Gero Schmidt : Bis-μ-oxo and μ-η2 : η2 -peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. 1035-1045 share record
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journals/jcc/GhoshKVFKSGKS13 share record
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Volume 34, Number 13, May 2013 Full Papers
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https://dblp.org/rec/journals/jcc/CoeTP13 Jeremy P. Coe , Daniel J. Taylor , Martin J. Paterson : Monte carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities. 1083-1093 export record
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https://dblp.org/rec/journals/jcc/SviatenkoGHL13 Liudmyla K. Sviatenko , Leonid Gorb , Frances Hill , Jerzy Leszczynski : Theoretical study of ionization and one-electron oxidation potentials of N -heterocyclic compounds. 1094-1100 share record
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https://dblp.org/rec/journals/jcc/YangR13 Rui Yang , Alistair P. Rendell : First principles study of gallium cleaning for hydrogen-contaminated α-Al2 O3 (0001) surfaces. 1101-1111 share record
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https://dblp.org/rec/journals/jcc/MasellaBC13 Michel Masella , Daniel Borgis , Philippe Cuniasse : A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostatics. 1112-1124 share record
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https://dblp.org/rec/journals/jcc/HagePHMG13 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? 1125-1135 share record
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https://dblp.org/rec/journals/jcc/IypeHJNR13 Eldhose Iype , Markus Hütter , A. P. J. Jansen , Silvia V. Nedea , C. C. M. Rindt : Parameterization of a reactive force field using a monte carlo algorithm. 1143-1154
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https://dblp.org/rec/journals/jcc/KerberKRSF13 Torsten Kerber ,