International Journal of Quantum Chemistry

Cover image for Vol. 116 Issue 13

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry


Cover Gallery 2013

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Volume 113, Issue 1
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Volume 113, Issue 1b
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Volume 113, Issue 2
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Volume 113, Issue 2b
Spin states of (bio)inorganic systems: Successes and pitfallsReal-time quantum chemistryDFT in a nutshellTheoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules
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Volume 113, Issue 3
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Volume 113, Issue 3b
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Volume 113, Issue 4
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Volume 113, Issue 4b
Coherent quantum processes in thermal and nonequilibrium environmentsPotential energy surfaces and properties of ICN- and ICNThe first-principles molecular dynamics study of quartz�water interfaceElectronic states of mixed base pairs systems of dna and the effect of base composition and sequences on the band structures using screw axis translational symmetry
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Volume 113, Issue 5
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Volume 113, Issue 5b
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Volume 113, Issue 6
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Volume 113, Issue 6b
Assessing structural bonding aspects of multiband superconductors through impurity-induced local lattice distortions: A case study on MgB2Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional studyLarge-scale DFT calculations in implicit solvent�A case study on the T4 lysozyme L99A/M102Q protein2Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide
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Volume 113, Issue 7
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Volume 113, Issue 7b
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Volume 113, Issue 8
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Volume 113, Issue 8b
Energetic stability and electronic properties of exohedral derivatives of C20: C20Xn (X = H, F, Cl; n = 1�4)Theoretical studies on structural and spectroscopic properties of photoelectrochemical cell ruthenium sensitizers, derivatives of AR20The number of spanning trees in an (r, s)-semiregular graph and its line graphTheoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review
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Volume 113, Issue 9
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Volume 113, Issue 9b
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Volume 113, Issue 10
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Volume 113, Issue 10b
Reconstructing interference fringes in slit experiments by complex quantum trajectoriesEffect of metal cations [Li+, Na+, K+, Be2+, Mg2+, and Ca2+] on the structure of 2-(3'-hydroxy-2'-pyridyl)benzoxazole: A theoretical investigationTranslation of real solid spherical harmonicsAcetylcholinesterase inhibitors: Modeling potential candidates
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Volume 113, Issue 11
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Volume 113, Issue 11b
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Volume 113, Issue 12
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Volume 113, Issue 12b
Quantum topology phase diagrams for molecules, clusters, and solidsDetailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bondsQuantum mechanics approaches to drug research in the era of structural chemogenomicsFirst principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
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Volume 113, Issue 13
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Volume 113, Issue 13b
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Volume 113, Issue 14
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Volume 113, Issue 14b
Small changes�Huge influences: NMR chemical shifts of Ni(II) complexes with polar substratesDensity dynamics in some quantum systemsThe 13th V. A. fock meeting on quantum and computational chemistryCan coupled-cluster methods be used to describe excited states of the building blocks of DNA?
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Volume 113, Issue 15
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Volume 113, Issue 15b
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Volume 113, Issue 16
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Volume 113, Issue 16b
Structural and charge-transfer properties of indolylfulgidesDirect delocalization for calculating electron transfer in fullerenesH2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulationProbing actinide electronic structure through pu cluster calculations
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Volume 113, Issue 17
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Volume 113, Issue 17b
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Volume 113, Issue 18
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Volume 113, Issue 18b
Visualization: A cognition amplifierWhy do molecules echo atomic periodicity?Intramolecular CH/p interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic modelsGlobal optimization of clusters using electronic structure methods
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Volume 113, Issue 19
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Volume 113, Issue 19b
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Volume 113, Issue 20
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Volume 113, Issue 20b
Electronic and magnetic properties of all 3d transition-metal-doped ZnO monolayersIntermolecular interactions of a size-expanded guanine analogue with gold nanoclustersA molecular study of tetrakis(p-methoxyphenyl)porphyrin and its Zn(II) complex as discotic liquid crystalsDNA sequencing with titanium nitride electrodes
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Volume 113, Issue 21
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Volume 113, Issue 21b
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Volume 113, Issue 22
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Volume 113, Issue 22b
Clarification of the role of protein in carbonmonoxy myoglobin by investigating electronic statesMolecular dynamics simulations of the Hras-GTP complex and the Hras-GDP complexEvaluation of optical activities by modern semi-empirical methodsRevisiting the reactivity of different carbon bases: A theoretical study
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Volume 113, Issue 23
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Volume 113, Issue 23b
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Volume 113, Issue 24
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Volume 113, Issue 24b
Interaction energies between metal ions (Zn2+ and Cd2+) and biologically relevant ligandsInfluence of bipolaron density on the transport properties of thermalized organic conductorsEmerging polymorphism in nanostructured TiO2: Quantum chemical comparison of anatase, rutile, and brookite clustersThe electronic structures and charge transfer properties of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins as dye-sensitized solar cell skeleton

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