Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group
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Photochemically induced nuclear spin polarization in reaction centers of photosystem II observed by 13C-solid-state NMR reveals a strongly asymmetric electronic structure of the P680(.+) primary donor chlorophyllTwo related but distinct chondroitin sulfate mimetope octasaccharide sequences recognized by monoclonal antibody WF6.Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsPerspective: Quantum mechanical methods in biochemistry and biophysics.A review on progress in QSPR studies for surfactants.New electron correlation theories for transition metal chemistry.Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods.Effect of mutation on the stabilization energy of HIV-1 zinc fingers: a hybrid local self-consistent field/molecular mechanics investigation.EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions.Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization.Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes.A time-dependent semiempirical approach to determining excited states.Optimal scaling factors for CM1 and CM3 atomic charges in RM1-based aqueous simulations.Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations.Photophysical properties of Kuratowski-type coordination compounds [M(II)Zn4Cl4(Me2bta)6] (M(II) = Zn or Ru) featuring long-lived excited electronic states.Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra.Specific parametrisation of a hybrid potential to simulate reactions in phosphatases.Electronic structure and properties of isoreticular metal-organic frameworks: the case of M-IRMOF1 (M = Zn, Cd, Be, Mg, and Ca).Analytical second derivatives of the energy in MNDO methods.Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challengeSemiempirical quantum-chemical methodsThe calculation of intermolecular interaction energies
P2860
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P2860
Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group
description
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 1996
@uk
name
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@en
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@nl
type
label
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@en
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@nl
prefLabel
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@en
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@nl
P356
P1476
Extension of MNDO to d Orbital ...... lements and for the Zinc Group
@en
P2093
Alexander A. Voityuk
P304
P356
10.1021/JP952148O
P50
P577
1996-01-01T00:00:00Z