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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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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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Comparison of the non-linear optical properties of a dimethylaminostilbene derivative containing a molybdenum mononitrosyl redox centre and of p, p'-dimethylaminonitrostilbene, calculated by ab-initio methods

Physical chemistry chemical physics : PCCP, 2001, Vol.3 (18), p.3901-3905

2001

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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

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

Comparison of the non-linear optical properties of a dimethylaminostilbene derivative containing a molybdenum mononitrosyl redox centre and of p, p'-dimethylaminonitrostilbene, calculated by ab-initio methods

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