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Using molecular dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEMDopant-vacancy binding effects in Li-doped magnesium hydrideSupercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystalsOrthotropic Piezoelectricity in 2D NanocelluloseThe interpretation of polycrystalline coherent inelastic neutron scattering from aluminium.Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach.Assessment and prediction of thermal transport at solid-self-assembled monolayer junctions.Interlayer cation exchange stabilizes polar perovskite surfaces.Structure evolution of nanoparticulate Fe2O3.Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.Phenothiazine derivative-accelerated microbial extracellular electron transfer in bioelectrochemical system.A realistic molecular model of cement hydratesGrain boundary atomic structures and light-element visualization in ceramics: combination of Cs-corrected scanning transmission electron microscopy and first-principles calculations.Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties.Surface orientation effects in crystalline-amorphous silicon interfaces.An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2 Se.From Intermolecular Interactions to Texture in Polycrystalline Surfaces of 1,ω-alkanediols (ω = 10-13).Unified interatomic potential and energy barrier distributions for amorphous oxides.Comparison of three empirical force fields for phonon calculations in CdSe quantum dots.The lithium intercalation process in the low-voltage lithium battery anode Li(1+x)V(1-x)O2.CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.A potential with low point charges for pure siliceous zeolites.Thermostructural behaviour of Ni-Cr materials: modelling of bulk and nanoparticle systems.Role of interfacial mode coupling of optical phonons on thermal boundary conductance.A transferable force field for CdS-CdSe-PbS-PbSe solid systems.Modeling defects and plasticity in MgSiO3 post-perovskite: Part 1-generalized stacking faults.Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.Gas confinement in compartmentalized coordination polymers for highly selective sorption.PDielec: The calculation of infrared and terahertz absorption for powdered crystals.New interatomic potential parameters for molecular dynamics simulations of rare-earth (RE = La, Y, Lu, Sc) aluminosilicate glass structures: exploration of RE3+ field-strength effects.Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite.Li(x)FeF6 (x = 2, 3, 4) battery materials: structural, electronic and lithium diffusion properties.Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations.Polarizable force field development and molecular dynamics study of phosphate-based glasses.Elastic electron scattering from water vapor and ice at high momentum transfer.Simulating the properties of small pore silica zeolites using interatomic potentials.Formation of a Nonlinear Optical Host-Guest Hybrid Material by Tight Confinement of LDS 722 into Aluminophosphate 1D Nanochannels.Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations.Energetics of cation mixing in urania-ceria solid solutions with stoichiometric oxygen concentrations.
P2860
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P2860
description
im Mai 2003 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 2003
@uk
name
The General Utility Lattice Program (GULP)
@en
The General Utility Lattice Program
@nl
type
label
The General Utility Lattice Program (GULP)
@en
The General Utility Lattice Program
@nl
prefLabel
The General Utility Lattice Program (GULP)
@en
The General Utility Lattice Program
@nl
P1433
P1476
The General Utility Lattice Program (GULP)
@en
P2093
Andrew L. Rohl
Julian D. Gale
P304
P356
10.1080/0892702031000104887
P577
2003-05-01T00:00:00Z