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Radiation-Driven Polymerisation of Methacrylic Acid in Aqueous Solution: A Chemical Events Monte Carlo Study

Gels, 2023-12, Vol.9 (12), p.947

2023

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A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin

The Journal of chemical physics, 2014-07, Vol.141 (1), p.014306-014306

2014

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Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

Proceedings of the National Academy of Sciences - PNAS, 2010-09, Vol.107 (38), p.16453-16458

2010

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Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5145-5152

2015

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Association Dynamics and Linear and Nonlinear Optical Properties of an N‑Acetylaladanamide Probe in a POPC Membrane

Journal of the American Chemical Society, 2013-09, Vol.135 (36), p.13590-13597

2013

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Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films

Nanomaterials (Basel, Switzerland), 2022-04, Vol.12 (7), p.1190

2022

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A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments

Journal of chemical theory and computation, 2014-03, Vol.10 (3), p.989-1003

2014

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An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions

The Journal of chemical physics, 2012-12, Vol.137 (23), p.234105-234105

2012

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Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques

The journal of physical chemistry. B, 2010-10, Vol.114 (42), p.13349-13357

2010

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Spin Multiplicity Dependence of Nonlinear Optical Properties

Chemphyschem, 2009-03, Vol.10 (5), p.817-823

2009

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Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (19), p.8981-8989

2014

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Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.257-263

2012

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Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu(II) aqua complexes

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (3), p.508-519

2009

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Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car−Parrinello Molecular Dynamics Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (17), p.4833-4839

2009

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Restricted density functional theory of linear time-dependent properties in open-shell molecules

The Journal of chemical physics, 2003-07, Vol.119 (1), p.34-46

2003

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Calculations of nuclear magnetic shielding in paramagnetic molecules

The Journal of chemical physics, 2003-02, Vol.118 (6), p.2550-2561

2003

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Optomagnetic Effect Induced by Magnetized Nanocavity Plasmon

Journal of the American Chemical Society, 2019-09, Vol.141 (35), p.13795-13798

2019

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Geometries of defects in nanodiamonds optimized with the low-cost methods: How good are they for the electronic g-tensor calculations?

Diamond and related materials, 2023-06, Vol.136, p.110009, Article 110009

2023

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Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation

The journal of physical chemistry letters, 2024-02, Vol.15 (4), p.969-974

2024

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Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

The Journal of chemical physics, 2010-09, Vol.133 (11), p.114104-114104-12

2010

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Computational study on the electronic g-tensors of hydrophilic and hydrophobic nanodiamonds interacting with water

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144302-144302

2020

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On the magnetic properties of nanodiamonds: Electronic g-tensor calculations

The Journal of chemical physics, 2019-07, Vol.151 (4), p.044305-044305

2019

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Electronic g-tensors of nanodiamonds: Dependence on the size, shape, and surface functionalization

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144305-144305

2019

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Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations

The Journal of chemical physics, 2021-02, Vol.154 (7), p.074304-074304

2021

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General excitations in time-dependent density functional theory

The Journal of chemical physics, 2007-03, Vol.126 (11), p.114101-114101-11

2007

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Radiation-Driven Polymerisation of Methacrylic Acid in Aqueous Solution: A Chemical Events Monte Carlo Study

A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin

Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

Association Dynamics and Linear and Nonlinear Optical Properties of an N‑Acetylaladanamide Probe in a POPC Membrane

Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments

An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions

Modeling the Structure and Absorption Spectra of Stilbazolium Merocyanine in Polar and Nonpolar Solvents Using Hybrid QM/MM Techniques

Spin Multiplicity Dependence of Nonlinear Optical Properties

Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory

Encapsulation Influence on EPR Parameters of Spin-Labels: 2,2,6,6-Tetramethyl-4-methoxypiperidine-1-oxyl in Cucurbit[8]uril

Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu(II) aqua complexes

Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car−Parrinello Molecular Dynamics Investigation

Restricted density functional theory of linear time-dependent properties in open-shell molecules

Calculations of nuclear magnetic shielding in paramagnetic molecules

Optomagnetic Effect Induced by Magnetized Nanocavity Plasmon

Geometries of defects in nanodiamonds optimized with the low-cost methods: How good are they for the electronic g-tensor calculations?

Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

Computational study on the electronic g-tensors of hydrophilic and hydrophobic nanodiamonds interacting with water

On the magnetic properties of nanodiamonds: Electronic g-tensor calculations

Electronic g-tensors of nanodiamonds: Dependence on the size, shape, and surface functionalization

Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations

General excitations in time-dependent density functional theory

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