DFTB+, a sparse matrix-based implementation of the DFTB method.
about
Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.High-temperature in situ crystallographic observation of reversible gas sorption in impermeable organic cages.Self-assembly of endohedral metallofullerenes: a decisive role of cooling gas and metal-carbon bondingA bottom-up route to enhance thermoelectric figures of merit in graphene nanoribbonsA big data approach to the ultra-fast prediction of DFT-calculated bond energiesIndications of chemical bond contrast in AFM images of a hydrogen-terminated silicon surfaceModeling (15)N NMR chemical shift changes in protein backbone with pressure.Vacancy inter-layer migration in multi-layered graphene.Efficient emission facilitated by multiple energy level transitions in uniform graphitic carbon nitride films deposited by thermal vapor condensation.Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.Assessment of the Density Functional Tight Binding Method for Protic Ionic LiquidsApplication of the SCC-DFTB method to neutral and protonated water clusters and bulk water.Physical model for recognition tunnelingRational design of crystalline supermicroporous covalent organic frameworks with triangular topologiesMolecular energies from an incremental fragmentation method.Imaging single-molecule reaction intermediates stabilized by surface dissipation and entropy.Flexible transition metal dichalcogenide nanosheets for band-selective photodetectionA tunable azine covalent organic framework platform for visible light-induced hydrogen generation.Femtosecond charge and molecular dynamics of I-containing organic molecules induced by intense X-ray free-electron laser pulses.Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulse.A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 hybrid nanoribbons.Electronic and transport properties of kinked graphene.Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins.Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic ChemistrySemiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO-Water System.Study on Synergistic Mechanism of Inhibitor Mixture Based on Electron Transfer Behavior.Conjugated organic framework with three-dimensionally ordered stable structure and delocalized π cloudsSelf-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor.Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations.Non-covalent interactions in anisole-(CO2)n (n = 1, 2) complexes.Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based MethodComprehensive theoretical study of all 1812 C60 isomers.Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation.Site of Metabolism Prediction Based on ab initio Derived Atom Representations.Multifunctional biosensors based on peptide-polyelectrolyte conjugates.DNA-protected silver emitters: charge dependent switching of fluorescence.Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations.Graphene and nano-diamond synthesis in expansions of molten liquid carbon.
P2860
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P2860
DFTB+, a sparse matrix-based implementation of the DFTB method.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
DFTB+, a sparse matrix-based implementation of the DFTB method.
@en
DFTB+, a sparse matrix-based implementation of the DFTB method.
@nl
type
label
DFTB+, a sparse matrix-based implementation of the DFTB method.
@en
DFTB+, a sparse matrix-based implementation of the DFTB method.
@nl
prefLabel
DFTB+, a sparse matrix-based implementation of the DFTB method.
@en
DFTB+, a sparse matrix-based implementation of the DFTB method.
@nl
P356
P1476
DFTB+, a sparse matrix-based implementation of the DFTB method.
@en
P2093
P304
P356
10.1021/JP070186P
P407
P577
2007-06-14T00:00:00Z