Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 10
Results: 29
Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3446-1
- By:
- Publication type:
- Article
Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3469-7
- By:
- Publication type:
- Article
Computational study on acetophenone in amorphous polyethylene.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3447-0
- By:
- Publication type:
- Article
The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3457-y
- By:
- Publication type:
- Article
Investigation of the 'double cross' splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3467-9
- By:
- Publication type:
- Article
Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3471-0
- By:
- Publication type:
- Article
The crystal density of nitrogen cubane and other polynitrogen species.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3454-1
- By:
- Publication type:
- Article
A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3460-3
- By:
- Publication type:
- Article
DFT study of benzyl alcohol/TiO interfacial surface complex: reaction pathway and mechanism of visible light absorption.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3451-4
- By:
- Publication type:
- Article
Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3473-y
- By:
- Publication type:
- Article
Discovering protein−ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3452-3
- By:
- Publication type:
- Article
A CASSCF/CASPT2 investigation on electron detachments from ScSi ( n = 4-6) clusters.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3461-2
- By:
- Publication type:
- Article
Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3455-0
- By:
- Publication type:
- Article
Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3470-1
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3456-z
- By:
- Publication type:
- Article
Carbon dioxide capture by planar (AlN) clusters ( n=3-5).
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3459-9
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3449-y
- By:
- Publication type:
- Article
Computational study of vicarious nucleophilic substitution reactions.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3464-z
- By:
- Publication type:
- Article
New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3444-3
- By:
- Publication type:
- Article
Complexes of arzanol with a Cu ion: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3443-4
- By:
- Publication type:
- Article
An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3458-x
- By:
- Publication type:
- Article
DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3462-1
- By:
- Publication type:
- Article
Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3463-0
- By:
- Publication type:
- Article
Bond length pattern associated with charge carriers in armchair graphene nanoribbons.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3465-y
- By:
- Publication type:
- Article
N $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3468-8
- By:
- Publication type:
- Article
Calculating the geometry and Raman spectrum of physiological bis( l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3448-z
- By:
- Publication type:
- Article
Simulations and experimental investigations of the competitive adsorption of CH and CO on low-rank coal vitrinite.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3442-5
- By:
- Publication type:
- Article
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.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3445-2
- By:
- Publication type:
- Article
Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3450-5
- By:
- Publication type:
- Article