Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 1
Results: 30
Foreword.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 11, doi. 10.1002/jcc.25765
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A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 279, doi. 10.1002/jcc.25588
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Extending spin‐symmetry projected coupled‐cluster to large model spaces using an iterative null‐space projection technique.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 265, doi. 10.1002/jcc.25587
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Dative and electron‐sharing bonding in transition metal compounds.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 247, doi. 10.1002/jcc.25584
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A Theoretical study on the charge and discharge states of Na‐ion battery cathode material, Na<sub>1+x</sub>FePO<sub>4</sub>F.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 237, doi. 10.1002/jcc.25582
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Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H<sub>2</sub>S)<sub>2</sub> and H<sub>2</sub>O/H<sub>2</sub>S.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 229, doi. 10.1002/jcc.25578
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Theoretical investigations on geometrical and electronic structures of silver clusters.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 206, doi. 10.1002/jcc.25577
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Controlling the strong field fragmentation of ClCHO<sup>+</sup> using two laser pulses –an ab initio molecular dynamics simulation.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 200, doi. 10.1002/jcc.25576
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Switching the nature of catalytic centers in Pd/NHC systems by solvent effect driven non‐classical R‐NHC Coupling.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 191, doi. 10.1002/jcc.25572
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Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 181, doi. 10.1002/jcc.25568
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A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid–arsenic acid anion and acetic acid–phosphoric acid anion clusters.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 172, doi. 10.1002/jcc.25562
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Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 164, doi. 10.1002/jcc.25559
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Electronic and nuclear flux analysis on nonadiabatic electron transfer reaction: A view from single‐configuration adiabatic born–huang representation.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 148, doi. 10.1002/jcc.25557
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Exploration of Carbon Allotropes with Four‐membered Ring Structures on Quantum Chemical Potential Energy Surfaces.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 14, doi. 10.1002/jcc.25556
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An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 82, doi. 10.1002/jcc.25538
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Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy Landscape.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 135, doi. 10.1002/jcc.25554
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Calculations on 1,8‐naphthoquinone predict that the ground state of this diradical is a singlet.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 119, doi. 10.1002/jcc.25551
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Theoretical investigations of Rh‐catalyzed asymmetric 1,4‐addition to enones using planar‐chiral phosphine‐olefin ligands.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 113, doi. 10.1002/jcc.25550
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Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)].
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 105, doi. 10.1002/jcc.25542
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Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 89, doi. 10.1002/jcc.25539
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Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC‐CI and TD‐DFT Study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 127, doi. 10.1002/jcc.25553
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Excited‐State Reactivity of [Mn(im)(CO)<sub>3</sub>(phen)]<sup>+</sup>: A Structural Exploration.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 72, doi. 10.1002/jcc.25535
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Imine hydrosilylation using an iron complex catalyst: A computational study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 62, doi. 10.1002/jcc.25529
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Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) study.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 51, doi. 10.1002/jcc.25528
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Issue Information.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 1, doi. 10.1002/jcc.25392
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Cover Image, Volume 40, Issue 1.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. C1, doi. 10.1002/jcc.25455
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Maximal orbital analysis of molecular wavefunctions.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 39, doi. 10.1002/jcc.25385
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The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 29, doi. 10.1002/jcc.25383
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Theoretical study of correlations between the coordination structures and catalytic activities in polymer‐stabilized au nanocluster catalysts.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 222, doi. 10.1002/jcc.25375
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A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles.
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- Journal of Computational Chemistry, 2019, v. 40, n. 1, p. 212, doi. 10.1002/jcc.25373
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