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DRF90: a polarizable force field

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

2006

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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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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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A molecular dynamics study of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl

Liquid crystals, 1989-01, Vol.6 (3), p.357-371

1989

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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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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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Density-functional study of the evolution of the electronic structure of oligomers of thiophene: Towards a model Hamiltonian

Physical review. B, Condensed matter, 2001-03, Vol.63 (15), Article 155112

2001

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Switching the dipole moment for 5CB on and off

Liquid crystals, 2006-11, Vol.33 (11-12), p.1359-1371

2006

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Unusual conformational aspects of some novel chiral non-racemic pyridinyl-2-phosphonates

Tetrahedron, 1998-07, Vol.54 (27), p.7787-7812

1998

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Implementation of reaction field methods in quantum chemistry computer codes

Journal of computational chemistry, 1995-01, Vol.16 (1), p.37-55

1995

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A polarizable water model for calculation of hydration energies

Molecular physics, 1988-02, Vol.63 (3), p.451-475

1988

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The active site of papain: All-atom study of interactions with protein matrix and solvent

Journal of molecular biology, 1989-03, Vol.206 (1), p.101-118

1989

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Papain in aqueous solution and the role of Asp-158 in the mechanism: An Ab InitioSCF + DRF + BEM study

International journal of quantum chemistry, 1991, Vol.40 (S18), p.49-59

1991

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Analysis of discrete and continuum dielectric models; application to the calculation of protonation energies in solution

Molecular physics, 1987-06, Vol.61 (2), p.293-311

1987

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Papain in aqueous solution and the role of Asp-158 in the mechanism: AnAb InitioSCF +DRF +BEM study

International journal of quantum chemistry, 1991, Vol.40 (S18), p.49-59

1991

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The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer

Chemical physics, 1982-10, Vol.71 (2), p.211-220

1982

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Intermolecular interactions with the direct reaction field method

International journal of quantum chemistry, 1990-08, Vol.38 (2), p.181-189

1990

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Implementation of reaction field methods in quantum chemistry computer codes

Journal of computational chemistry, 1995-11, Vol.16 (11), p.1445-1446

1995

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On the role of the active site helix in papain, an AB initio molecular orbital study

Biophysical chemistry, 1979-03, Vol.9 (3), p.273-280

1979

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Active-site α-helix in papain and the stability of the ion pair RS− ··· ImH+. Ab initio molecular orbital study

International journal of quantum chemistry, 1980-04, Vol.17 (4), p.651-671

1980

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The α-helix as an ion channel. An ab initio molecular orbital study

Chemical physics letters, 1981-10, Vol.83 (1), p.129-133

1981

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On the inactivity of thiol-subtilisin. The role of the intramolecular electric field

Biophysical chemistry, 1981-01, Vol.13 (2), p.133-139

Van Duijnen, P T

1981

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Do parallel β-strands have dipole moments? An ab initio molecular-orbital-direct reaction field study

Biopolymers, 1985-05, Vol.24 (5), p.735-745

1985

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Note on the oxygen lone-pair densities observed in trans -2,5-dimethyl-3-hexene-2,5-diol hemihydrate, C 8 H 16 O 2 .1/2H 2 O

Acta crystallographica. Section B, Structural science, 1983-10, Vol.39 (5), p.646-647

1983

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AB initio investigations of local anesthetic-phospholipid model membrane interactions

Journal of molecular structure. Theochem, 1983, Vol.104 (3), p.451-457

1983

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DRF90: a polarizable force field

Rapid determination of polarizability exaltation in fullerene-based nanostructures

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

A molecular dynamics study of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl

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

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

Density-functional study of the evolution of the electronic structure of oligomers of thiophene: Towards a model Hamiltonian

Switching the dipole moment for 5CB on and off

Unusual conformational aspects of some novel chiral non-racemic pyridinyl-2-phosphonates

Implementation of reaction field methods in quantum chemistry computer codes

A polarizable water model for calculation of hydration energies

The active site of papain: All-atom study of interactions with protein matrix and solvent

Papain in aqueous solution and the role of Asp-158 in the mechanism: An Ab InitioSCF + DRF + BEM study

Analysis of discrete and continuum dielectric models; application to the calculation of protonation energies in solution

Papain in aqueous solution and the role of Asp-158 in the mechanism: AnAb InitioSCF +DRF +BEM study

The direct reaction field hamiltonian: Analysis of the dispersion term and application to the water dimer

Intermolecular interactions with the direct reaction field method

Implementation of reaction field methods in quantum chemistry computer codes

On the role of the active site helix in papain, an AB initio molecular orbital study

Active-site α-helix in papain and the stability of the ion pair RS− ··· ImH+. Ab initio molecular orbital study

The α-helix as an ion channel. An ab initio molecular orbital study

On the inactivity of thiol-subtilisin. The role of the intramolecular electric field

Do parallel β-strands have dipole moments? An ab initio molecular-orbital-direct reaction field study

Note on the oxygen lone-pair densities observed in trans -2,5-dimethyl-3-hexene-2,5-diol hemihydrate, C 8 H 16 O 2 .1/2H 2 O

AB initio investigations of local anesthetic-phospholipid model membrane interactions

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