Journal of Computational Chemistry

Cover image for Vol. 38 Issue 9

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Volume 37, Issue 1
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Volume 37, Issue 1b
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Volume 37, Issue 1c
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Volume 37, Issue 2
Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980 Theoretical and experimental investigation of crown/ammonium complexes in solution Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table
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Volume 37, Issue 2b
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Volume 37, Issue 3
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Volume 37, Issue 3b
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Volume 37, Issue 4
Saturn Systems Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape
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Volume 37, Issue 4
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Volume 37, Issue 5
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Volume 37, Issue 5b
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Volume 37, Issue 6
Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-binding Nontotally symmetric trifurcation of an SN2 reaction pathway Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles Special Issue: Advanced Sampling in Molecular Simulation
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Volume 37, Issue 7
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Volume 37, Issue 7b
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Volume 37, Issue 7c
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Volume 37, Issue 8
Free energies of solvation in the context protein folding: implications for implicit and explicit solvent models> Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theory UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl) Revisiting the concept of the (a)synchronicity of Diels-Alder reactions based on the dynamics of quasiclassical trajectories
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Volume 37, Issue 8b
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Volume 37, Issue 8c
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Volume 37, Issue 9
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Volume 37, Issue 9b
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table Recasting wave functions into valence bond structures: A simple projection method to describe excited states Surface chemistry of oxygen on aluminum—Performance of the density functionals: PBE, PBE0, M06, and M06-L Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach
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Volume 37, Issue 9c
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Volume 37, Issue 10
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Volume 37, Issue 10b
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Volume 37, Issue 11
Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors The hydration properties of carboxybetaine zwitterion brushes Possible mechanism of BN fullerene formation from a boron cluster: Density-functional tight-binding molecular dynamics simulations Focused grid-based resampling for protein docking and mapping
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Volume 37, Issue 11b
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Volume 37, Issue 11c
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Volume 37, Issue 12
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Volume 37, Issue 12b
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields LOBSTER: A tool to extract chemical bonding from plane-wave based DFT Fast search algorithms for computational protein design Model parameters for simulation of physiological lipids
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Volume 37, Issue 13
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Volume 37, Issue 14
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Volume 37, Issue 15
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Volume 37, Issue 15b
A method for predicting protein conformational pathways by using molecular dynamics simulations guided by difference distance matrices Comparative studies on group III σ-hole and π-hole interactions Electron tunneling in proteins program Electron tunneling in proteins program
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Volume 37, Issue 16
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Volume 37, Issue 17
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Volume 37, Issue 18
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Volume 37, Issue 19
A new method applicable to study solid compounds with multiple polyhedral structures SOP-GPU: influence of solvent-induced hydrodynamic interactions on dynamic structural transitions in protein assemblies Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres Sodium chloride's effect on self-assembly of diphenylalanine bilayer
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Volume 37, Issue 20
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Volume 37, Issue 21
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Volume 37, Issue 21b
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Volume 37, Issue 22
Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes Cluster analysis of molecular simulation trajectories for systems where both conformation and orientation of the sampled states are important Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST CarbBuilder: Software for building molecular models of complex oligo- and polysaccharide structures
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Volume 37, Issue 23
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Volume 37, Issue 23b
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Volume 37, Issue 23c
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Volume 37, Issue 24
Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile Source function and plane waves: Toward complete bader analysis Dipole and quadrupole polarizabilities of the water molecule as a function of geometry Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid
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Volume 37, Issue 24b
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Volume 37, Issue 25
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Volume 37, Issue 25b
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Volume 37, Issue 26
Optical response of the Cu2S2 diamond core in Cu2II(NGuaS)2Cl2 Stability of functionalized corannulene cations [R-C20H10]+: An influence of the nature of R-Group A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules Water molecules inside protein structure affect binding of monosaccharides with HIV-1 antibody 2G12
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Volume 37, Issue 26b
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Volume 37, Issue 27
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Volume 37, Issue 28
Partial hessian fitting for determining force constant parameters in molecular mechanics Explicitly correlated frequency-independent second-order green's function for accurate ionization energies A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion

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