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Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate

The Journal of chemical physics, 2013-06, Vol.138 (24), p.244503-244503

2013

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Fast In Silico Protein Folding by Introduction of Alternating Hydrogen Bond Potentials

Biophysical journal, 2008-05, Vol.94 (10), p.3742-3747

2008

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A Rouse model for polymer electrolytes

Electrochimica acta, 2001-03, Vol.46 (10), p.1539-1544

2001

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Molecular dynamics simulation of nanoporous silica

Journal of non-crystalline solids, 2000, Vol.261 (1), p.87-100

2000

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On the dynamics of PEO-NaI polymer electrolytes

Electrochimica acta, 2001-03, Vol.46 (10), p.1717-1721

2001

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Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

Journal of physics. Condensed matter, 2000-11, Vol.12 (46), p.L697-L704

2000

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Dynamics and Lithium Binding Energies of Polyelectrolytes Based on Functionalized Poly(p ara-phenylene terephthalamide)

The journal of physical chemistry. B, 2005-04, Vol.109 (16), p.7705-7712

2005

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An advanced Gibbs-Duhem integration method: Theory and applications

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054906-054906-19

2006

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Structural relaxation in poly(ethyleneoxide) and poly(ethyleneoxide)–sodium iodide systems: a molecular dynamics study

Electrochimica acta, 2001-03, Vol.46 (10), p.1419-1426

2001

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Lithium diffusion in rutile structured titania

Solid state ionics, 2006-10, Vol.177 (26), p.2741-2746

2006

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Ionic conduction in LiI–α,γ-alumina: molecular dynamics study

Solid state ionics, 2004-11, Vol.175 (1), p.851-855

2004

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Electronic Structure of Thienylene Vinylene Oligomers: Singlet Excited States, Triplet Excited States, Cations, and Dications

The journal of physical chemistry. B, 2004-10, Vol.108 (41), p.16139-16146

2004

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Computing the starting state for Gibbs-Duhem integration

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054905-054905-15

2006

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Effect of diffusion on lithium intercalation in titanium dioxide

Physical review letters, 2001-02, Vol.86 (7), p.1275-1278

2001

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Molecular Dipole Chains III: Energy Transfer

The journal of physical chemistry. B, 2004-02, Vol.108 (8), p.2666-2675

2004

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Influence of dipolar interactions on the conduction mechanism of Li +-β-alumina: Molecular Dynamics study

Solid state ionics, 2005-02, Vol.176 (5), p.599-611

2005

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Theory of anomalous voltage–discharge behavior for topotactic intercalation

Solid state ionics, 2000, Vol.127 (1), p.163-168

2000

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Ion transport in nanocrystalline materials: a computer simulation study

Journal of electroanalytical chemistry (1992), 2005-10, Vol.584 (1), p.44-53

2005

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Lattice–gas model for intercalation compounds

Solid state ionics, 2000-11, Vol.136 (1-2), p.1373-1378

2000

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Computer simulation of the quartz surface: a combined ab initio and empirical potential approach

Computational materials science, 2001-03, Vol.20 (3), p.381-386

2001

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Ionic conduction in Na +-β-alumina studied by molecular dynamics simulation

Solid state ionics, 2000-08, Vol.133 (3), p.217-231

2000

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Molecular dynamics study of the thermodynamic and structural properties of methanol and polarizable/non-polarizable carbon tetrachloride mixtures

The Journal of chemical physics, 1996-08, Vol.105 (7), p.2828-2836

1996

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An Iterative PPPM Method for Simulating Coulombic Systems on Distributed Memory Parallel Computers

Molecular simulation, 1998-05, Vol.20 (6), p.369-383

1998

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Molecular dynamic simulation of polymer and polymer-oxide nanoclusters

Polymer Science. Series A, 2009-05, Vol.51 (5), p.583-592

2009

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The dynamics in polyethyleneoxide–alkali iodide complexes investigated by neutron spin-echo spectroscopy and molecular dynamics simulations

The Journal of chemical physics, 2000-07, Vol.113 (1), p.4-7

2000

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Atomistic simulation of structure and dynamics of the plastic crystal diethyl(methyl)(isobutyl)phosphonium hexafluorophosphate

Fast In Silico Protein Folding by Introduction of Alternating Hydrogen Bond Potentials

A Rouse model for polymer electrolytes

Molecular dynamics simulation of nanoporous silica

On the dynamics of PEO-NaI polymer electrolytes

Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

Dynamics and Lithium Binding Energies of Polyelectrolytes Based on Functionalized Poly(p ara-phenylene terephthalamide)

An advanced Gibbs-Duhem integration method: Theory and applications

Structural relaxation in poly(ethyleneoxide) and poly(ethyleneoxide)–sodium iodide systems: a molecular dynamics study

Lithium diffusion in rutile structured titania

Ionic conduction in LiI–α,γ-alumina: molecular dynamics study

Electronic Structure of Thienylene Vinylene Oligomers: Singlet Excited States, Triplet Excited States, Cations, and Dications

Computing the starting state for Gibbs-Duhem integration

Effect of diffusion on lithium intercalation in titanium dioxide

Molecular Dipole Chains III: Energy Transfer

Influence of dipolar interactions on the conduction mechanism of Li +-β-alumina: Molecular Dynamics study

Theory of anomalous voltage–discharge behavior for topotactic intercalation

Ion transport in nanocrystalline materials: a computer simulation study

Lattice–gas model for intercalation compounds

Computer simulation of the quartz surface: a combined ab initio and empirical potential approach

Ionic conduction in Na +-β-alumina studied by molecular dynamics simulation

Molecular dynamics study of the thermodynamic and structural properties of methanol and polarizable/non-polarizable carbon tetrachloride mixtures

An Iterative PPPM Method for Simulating Coulombic Systems on Distributed Memory Parallel Computers

Molecular dynamic simulation of polymer and polymer-oxide nanoclusters

The dynamics in polyethyleneoxide–alkali iodide complexes investigated by neutron spin-echo spectroscopy and molecular dynamics simulations

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