Unified Approach for Molecular Dynamics and Density-Functional Theory
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Electronic states in metal-ammonia solutionsNoncollinear magnetism in liquid oxygen: A first-principles molecular dynamics studyStructure, dynamics, and electronic structure of liquid Ag-Se alloys investigated by ab initio simulationNew empirical approach for the structure and energy of covalent systems.The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsEnhanced conformational sampling to visualize a free-energy landscape of protein complex formationQM/MM molecular dynamics studies of metal binding proteinsIntrinsic Defects, Fluctuations of the Local Shape, and the Photo-Oxidation of Black Phosphorus.High Density Amorphous Form and Polyamorphic Transformations of SiliconCarbon phase diagram from ab initio molecular dynamicsProperties of liquid arsenic: A theoretical studyNitrogen interstitials in diamondThe physics of simple metal clusters: experimental aspects and simple modelsAb initio theory of the Si(111)-(7 x 7) surface reconstruction: A challenge for massively parallel computationHydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitionsCompositional Thresholds and Anomalies in Connection with Stiffness Transitions in Network GlassesEfficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular DynamicsSolution NMR Structure of a Designed Metalloprotein and Complementary Molecular Dynamics RefinementHuman Cellular Retinaldehyde-Binding Protein Has Secondary Thermal 9- cis -Retinal Isomerase ActivityThe reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approachDirect observation of ultrafast collective motions in CO myoglobin upon ligand dissociationInfluence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: a QM/MM density functional study.A well-scaling natural orbital theoryContribution of Shape and Charge to the Inhibition of a Family GH99 endo-α-1,2-MannanaseHow van der Waals interactions determine the unique properties of waterInvestigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular DynamicsIncorporation of local structure into kriging models for the prediction of atomistic properties in the water decamerAn Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsQuantum simulation studies of metal–ammonia solutionsStructural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics studyQuantum simulation studies of singlet and triplet bipolarons in liquid ammoniaRole of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa.Metal Ion Modeling Using Classical MechanicsCHARMM additive and polarizable force fields for biophysics and computer-aided drug designUniversal amorphous-amorphous transition in GexSe100-x glasses under pressure.Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.Structure and properties of dense silica glassA review of computational methods in materials science: examples from shock-wave and polymer physics.Order parameters for macromolecules: application to multiscale simulation.Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.
P2860
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P2860
Unified Approach for Molecular Dynamics and Density-Functional Theory
description
1985 nî lūn-bûn
@nan
1985 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
1985 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
1985年の論文
@ja
1985年論文
@yue
1985年論文
@zh-hant
1985年論文
@zh-hk
1985年論文
@zh-mo
1985年論文
@zh-tw
1985年论文
@wuu
name
Unified Approach for Molecular Dynamics and Density-Functional Theory
@ast
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en-gb
Unified Approach for Molecular Dynamics and Density-Functional Theory
@nl
type
label
Unified Approach for Molecular Dynamics and Density-Functional Theory
@ast
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en-gb
Unified Approach for Molecular Dynamics and Density-Functional Theory
@nl
prefLabel
Unified Approach for Molecular Dynamics and Density-Functional Theory
@ast
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en-gb
Unified Approach for Molecular Dynamics and Density-Functional Theory
@nl
P3181
P1476
Unified Approach for Molecular Dynamics and Density-Functional Theory
@en
P2093
P304
P3181
P356
10.1103/PHYSREVLETT.55.2471
P407
P577
1985-11-01T00:00:00Z
1985-11-25T00:00:00Z