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Strategies in the rational drug design

Current medicinal chemistry, 2011-06, Vol.18 (17), p.2517

2011

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Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (6), p.1159-1170

2009

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Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX‑1

Journal of chemical information and modeling, 2012-12, Vol.52 (12), p.3293-3301

2012

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Electronic and vibrational linear and nonlinear polarizabilities of Li@C₆₀ and [Li@C₆₀]

Journal of computational chemistry, 2011-04, Vol.32 (5), p.908-914

2011

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On the Electronic Structure of H−Ng−Ng−F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F

Journal of chemical theory and computation, 2010-11, Vol.6 (11), p.3365-3372

2010

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Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p-Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. I. Molecular Polarizabilities and Hyperpolarizabilities

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-11, Vol.109 (44), p.10106-10120

2005

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Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p-Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. II. Local Field Effects and Optical Susceptibilitities

The journal of physical chemistry. B, 2006-09, Vol.110 (37), p.18537-18552

2006

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Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Liquid Acetonitrile. II. Local Fields and Linear and Nonlinear Susceptibilities in Quadrupolar Approximation

The journal of physical chemistry. B, 2007-03, Vol.111 (10), p.2546-2553

2007

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A Comparative Study of the Dipole Polarizability of Some Zn Clusters

The journal of physical chemistry. B, 2005-10, Vol.109 (40), p.18822-18830

2005

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Molecular Dynamics Simulations of Electric Field Poled Nonlinear Optical Chromophores Incorporated in a Polymer Matrix

The journal of physical chemistry. B, 2004-01, Vol.108 (2), p.588-596

2004

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Nonlinear Optical Susceptibilities of Poled Guest−Host Systems: A Computational Approach

The journal of physical chemistry. B, 2004-07, Vol.108 (26), p.8931-8940

2004

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Comparative study of interactions of aliskiren and AT1 receptor antagonists with lipid bilayers

Biochimica et biophysica acta, 2015-04, Vol.1848 (4), p.984-994

2015

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Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes

Current topics in medicinal chemistry, 2015-01, Vol.15 (18), p.1845

2015

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Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Acetonitrile: I. Accurate Molecular Properties in the Gas Phase and Susceptibilities of the Liquid in Onsager's Reaction-Field Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-05, Vol.107 (19), p.3907-3917

2003

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Computer Simulation of the Nonlinear Optical Properties of Langmuir–Blodgett Films of a Squaraine Derivative

Journal of physical chemistry. C, 2012-07, Vol.116 (29), p.15449-15457

2012

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Linear-Scaling Calculations of Linear and Nonlinear Optical Properties of [60]fullerene Derivatives

Computational Methods in Science and Engineering: Advances in Computational Science Volume 1 (AIP Conference Proceedings Series Volume 1108), 2009-01, Vol.1108, p.198-204

2009

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Correction to “Computer Simulation of the Nonlinear Optical Properties of Langmuir–Blodgett Films of a Squaraine Derivative”

Journal of physical chemistry. C, 2012-10, Vol.116 (42), p.22653-22653

2012

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Hexalithiobenzene : A molecule with exceptionally high second hyperpolarizability

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (15), p.3393-3399

2000

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Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals

The Journal of chemical physics, 2000-04, Vol.112 (14), p.6161-6172

2000

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Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories

The Journal of chemical physics, 2001-01, Vol.114 (2), p.876-881

2001

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Calculation of the first hyperpolarizabilities of the neutral and the cationic form of a donor-acceptor molecule containing octamethylferrocene

Physical chemistry chemical physics : PCCP, 2003-02, Vol.5 (6), p.1190-1192

2003

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Nonlinear optical properties of the rhombic B4-cluster

Journal of computational chemistry, 1999-05, Vol.20 (7), p.679-687

1999

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A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV‑1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single Mutants

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1754-1764

2013

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Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes

Molecular informatics, 2011-05, Vol.30 (5), p.473-486

2011

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Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals

Chemical physics, 2000-11, Vol.261 (3), p.359-371

2000

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1 – 25 von 2.268

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Strategies in the rational drug design

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX‑1

Electronic and vibrational linear and nonlinear polarizabilities of Li@C₆₀ and [Li@C₆₀]

On the Electronic Structure of H−Ng−Ng−F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2F

Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p-Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. I. Molecular Polarizabilities and Hyperpolarizabilities

Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p-Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. II. Local Field Effects and Optical Susceptibilitities

Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Liquid Acetonitrile. II. Local Fields and Linear and Nonlinear Susceptibilities in Quadrupolar Approximation

A Comparative Study of the Dipole Polarizability of Some Zn Clusters

Molecular Dynamics Simulations of Electric Field Poled Nonlinear Optical Chromophores Incorporated in a Polymer Matrix

Nonlinear Optical Susceptibilities of Poled Guest−Host Systems: A Computational Approach

Comparative study of interactions of aliskiren and AT1 receptor antagonists with lipid bilayers

Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes

Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Acetonitrile: I. Accurate Molecular Properties in the Gas Phase and Susceptibilities of the Liquid in Onsager's Reaction-Field Model

Computer Simulation of the Nonlinear Optical Properties of Langmuir–Blodgett Films of a Squaraine Derivative

Linear-Scaling Calculations of Linear and Nonlinear Optical Properties of [60]fullerene Derivatives

Correction to “Computer Simulation of the Nonlinear Optical Properties of Langmuir–Blodgett Films of a Squaraine Derivative”

Hexalithiobenzene : A molecule with exceptionally high second hyperpolarizability

Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals

Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories

Calculation of the first hyperpolarizabilities of the neutral and the cationic form of a donor-acceptor molecule containing octamethylferrocene

Nonlinear optical properties of the rhombic B4-cluster

A Comparative Molecular Dynamics, MM–PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV‑1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single Mutants

Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX Enzymes

Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals

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