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A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14514-14522

2014

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Rapid determination of polarizability exaltation in fullerene-based nanostructures

Journal of materials chemistry. C, Materials for optical and electronic devices, 2015-01, Vol.3 (1), p.23-25

2015

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A New Characterization of Endogeny

Mathematical physics, analysis, and geometry, 2018-12, Vol.21 (4), p.1, Article 30

2018

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DRF90: a polarizable force field

Molecular simulation, 2006-05, Vol.32 (6), p.471-484

2006

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Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

The Journal of chemical physics, 2002-12, Vol.117 (24), p.11366-11378

2002

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Performance of the OPBE exchange-correlation functional

Molecular physics, 2004-12, Vol.102 (23-24), p.2467-2474

2004

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Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (25), p.5479-5483

2004

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Branching-coalescing particle systems

Probability theory and related fields, 2005-03, Vol.131 (3), p.376-414

2005

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Numerical Analysis of the Rebellious Voter Model

Journal of statistical physics, 2010-09, Vol.140 (5), p.873-899

2010

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Molecular and Atomic Polarizabilities: Thole's Model Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-04, Vol.102 (14), p.2399-2407

1998

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AddRemove: A new link model for use in QM/MM studies

International journal of quantum chemistry, 2003, Vol.91 (2), p.177-183

Swart, Marcel

2003

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Channeling of low energy heavy ions: Er in Si〈111

Applied physics letters, 2002-06, Vol.80 (23), p.4363-4365

2002

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Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-04, Vol.109 (15), p.3411-3417

2005

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Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation

Journal of chemical theory and computation, 2006-03, Vol.2 (2), p.281-287

2006

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Clustering of linearly interacting diffusions and universality of their long-time limit distribution

Probability theory and related fields, 2000-12, Vol.118 (4), p.574-594

SWART, J. M

2000

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Suppression of rare-earth implantation-induced damage in GaN

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2001-04, Vol.175, p.148-153

2001

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Dose-dependent precipitate evolution arising during implantation of Er into Si

Journal of applied physics, 2005-04, Vol.97 (8)

2005

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Entropy-Driven Phase Transition in Low-Temperature Antiferromagnetic Potts Models

Communications in mathematical physics, 2014-09, Vol.330 (3), p.1339-1394

2014

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Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

The Journal of chemical physics, 2005-01, Vol.122 (3), p.34103-34103

2005

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QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited State in 9,9‘-Bianthryl

Journal of the American Chemical Society, 2005-08, Vol.127 (31), p.11019-11028

2005

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Two-dimensional Potts antiferromagnets with a phase transition at arbitrarily large q

Physical review. E, Statistical, nonlinear, and soft matter physics, 2013-01, Vol.87 (1), p.012136-012136, Article 012136

2013

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Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

The Journal of chemical physics, 2002-11, Vol.117 (18), p.8442-8453

2002

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Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

The Journal of chemical physics, 2002-08, Vol.117 (7), p.3316-3320

2002

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Depth profiles obtained from simulation of GaAs bombarded with noble gas ions using MARLOWE

Materials science in semiconductor processing, 2000-03, Vol.3 (1-2), p.97-101

2000

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Substrate binding in the active site of cytochrome P450cam

Chemical physics letters, 2005-02, Vol.403 (1), p.35-41

2005

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A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

Rapid determination of polarizability exaltation in fullerene-based nanostructures

A New Characterization of Endogeny

DRF90: a polarizable force field

Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

Performance of the OPBE exchange-correlation functional

Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

Branching-coalescing particle systems

Numerical Analysis of the Rebellious Voter Model

Molecular and Atomic Polarizabilities: Thole's Model Revisited

AddRemove: A new link model for use in QM/MM studies

Channeling of low energy heavy ions: Er in Si〈111

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation

Clustering of linearly interacting diffusions and universality of their long-time limit distribution

Suppression of rare-earth implantation-induced damage in GaN

Dose-dependent precipitate evolution arising during implantation of Er into Si

Entropy-Driven Phase Transition in Low-Temperature Antiferromagnetic Potts Models

Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited State in 9,9‘-Bianthryl

Two-dimensional Potts antiferromagnets with a phase transition at arbitrarily large q

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

Depth profiles obtained from simulation of GaAs bombarded with noble gas ions using MARLOWE

Substrate binding in the active site of cytochrome P450cam

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