Works in Journal of Molecular Modeling, 2017, Vol 23, Issue 10
Results: 29
Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3446-1
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Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3469-7
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Computational study on acetophenone in amorphous polyethylene.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3447-0
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The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3457-y
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Investigation of the 'double cross' splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3467-9
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Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3471-0
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The crystal density of nitrogen cubane and other polynitrogen species.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3454-1
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A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3460-3
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DFT study of benzyl alcohol/TiO interfacial surface complex: reaction pathway and mechanism of visible light absorption.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3451-4
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Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3473-y
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Discovering protein−ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3452-3
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A CASSCF/CASPT2 investigation on electron detachments from ScSi ( n = 4-6) clusters.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3461-2
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Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3455-0
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Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3470-1
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Rational redesign of a cation···π···π stacking at cardiovascular Fbw7-Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3456-z
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Carbon dioxide capture by planar (AlN) clusters ( n=3-5).
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3459-9
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d(A)d(T) and d(G)d(C) B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3449-y
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Computational study of vicarious nucleophilic substitution reactions.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3464-z
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New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3444-3
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Complexes of arzanol with a Cu ion: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3443-4
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An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3458-x
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DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3462-1
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Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3463-0
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Bond length pattern associated with charge carriers in armchair graphene nanoribbons.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3465-y
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N $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3468-8
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Calculating the geometry and Raman spectrum of physiological bis( l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3448-z
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Simulations and experimental investigations of the competitive adsorption of CH and CO on low-rank coal vitrinite.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3442-5
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Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified site.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3445-2
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Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3450-5
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