Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.
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Density-functional expansion methods: Grand challengesAn implicit solvent model for SCC-DFTB with Charge-Dependent Radii.Catalysis of carboxypeptidase A: promoted-water versus nucleophilic pathways.QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP supeMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsApplication of the SCC-DFTB method to neutral and protonated water clusters and bulk water.Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applicationsDensity-functional expansion methods: generalization of the auxiliary basis.Photoswitching of salicylidene methylamine: a theoretical photodynamics study.A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.Quantum mechanical/molecular mechanical and density functional theory studies of a prototypical zinc peptidase (carboxypeptidase A) suggest a general acid-general base mechanism.Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.Empirical hydrogen-bond potential functions--an old hat reconditioned.Nucleic acid reactivity: challenges for next-generation semiempirical quantum models.Quantum mechanical force fields for condensed phase molecular simulations.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters.Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).Photochemical dynamics of E-methylfurylfulgide-kinematic effects on photorelaxation dynamics of furylfulgides.A microiterative intrinsic reaction coordinate method for large QM/MM systems.Periodic decay in the photoisomerisation of p-aminoazobenzene.Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.An adaptive quantum mechanics/molecular mechanics method for the infrared spectrum of water: incorporation of the quantum effect between solute and solvent.On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.Theoretical investigation of the solid-liquid phase transition in protonated water clusters.Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis↔Trans Azobenzene Photoisomerization.Theoretical investigation on structural and electronic properties of organic dye C258 on TiO₂(101) surface in dye-sensitized solar cells.Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation.Studying chemical reactivity in a virtual environment.Density functional tight binding.Bringing about matrix sparsity in linear-scaling electronic structure calculations.QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians.Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.The vibrational spectra of protonated water clusters: A benchmark for self-consistent-charge density-functional tight bindingSemiempirical quantum-chemical methodsQuantum mechanics/molecular mechanics dual Hamiltonian free energy perturbationNonadiabatic dynamics of a truncated indigo model
P2860
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P2860
Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.
description
2007 nî lūn-bûn
@nan
2007 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի մարտին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Looking at self-consistent-cha ...... m a semiempirical perspective.
@ast
Looking at self-consistent-cha ...... m a semiempirical perspective.
@en
type
label
Looking at self-consistent-cha ...... m a semiempirical perspective.
@ast
Looking at self-consistent-cha ...... m a semiempirical perspective.
@en
prefLabel
Looking at self-consistent-cha ...... m a semiempirical perspective.
@ast
Looking at self-consistent-cha ...... m a semiempirical perspective.
@en
P356
P1476
Looking at self-consistent-cha ...... m a semiempirical perspective.
@en
P2093
Mirjam Scholten
Nikolaj Otte
P304
P356
10.1021/JP0700130
P407
P50
P577
2007-03-27T00:00:00Z