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Principles and practices of molecular properties: theory, modeling and simulations

2018

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Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

Chemical reviews, 2012-01, Vol.112 (1), p.543-631

2012

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ReSpect: Relativistic spectroscopy DFT program package

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184101-184101

2020

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Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.24944-24955

2015

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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

The journal of physical chemistry. B, 2011-03, Vol.115 (12), p.3027-3037

2011

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Pyrrolo[3,2-b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption

Chemistry : a European journal, 2015-12, Vol.21 (50), p.18364-18374

2015

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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.980-991

2015

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Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

Journal of chemical theory and computation, 2010-07, Vol.6 (7), p.1971-1980

2010

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Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism

Angewandte Chemie (International ed.), 2016-09, Vol.55 (38), p.11503-11506

International ed. in English, 2016

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Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy

Journal of chemical theory and computation, 2012-03, Vol.8 (3), p.977-985

2012

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Large two-photon absorption cross section : molecular tweezer as a new promising class of compounds for nonlinear optics

Physical chemistry chemical physics : PCCP, 2009-04, Vol.11 (15), p.2592-2596

2009

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Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

Chemical reviews, 1999-01, Vol.99 (1), p.293-352

1999

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Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra

The journal of physical chemistry. B, 2011-04, Vol.115 (14), p.4128-4137

2011

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Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-05, Vol.113 (19), p.5485-5488

2009

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A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (16), p.544-5451

2012

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The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane

Angewandte Chemie (International ed.), 2005-06, Vol.44 (23), p.3594-3596

2005

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Optical rotation studied by density-functional and coupled-cluster methods

Chemical physics letters, 2002-02, Vol.352 (5), p.533-539

2002

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Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (13), p.5958-5964

2014

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Theoretical approaches to the calculation of Raman optical activity spectra

Chirality (New York, N.Y.), 2009, Vol.21 (Suppl. 1E), p.E54-E67

2009

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A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi

Angewandte Chemie (International ed.), 2012-12, Vol.51 (49), p.12238-12241

International ed. in English, 2012

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An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

The Journal of chemical physics, 2007-11, Vol.127 (20), p.204105-204105-6

2007

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Chemical Physics and Quantum Chemistry

1, 2020

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Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy

Journal of organic chemistry, 2012-01, Vol.77 (2), p.858-869

2012

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Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-02, Vol.117 (8), p.1721-1736

2013

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Density functional theory calculation of electronic circular dichroism using London orbitals

Chemical physics letters, 2004-04, Vol.388 (1), p.110-119

2004

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Principles and practices of molecular properties: theory, modeling and simulations

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

ReSpect: Relativistic spectroscopy DFT program package

Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method

Pyrrolo[3,2-b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism

Transferability of Various Molecular Property Tensors in Vibrational Spectroscopy

Large two-photon absorption cross section : molecular tweezer as a new promising class of compounds for nonlinear optics

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra

Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher

A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein

The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane

Optical rotation studied by density-functional and coupled-cluster methods

Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein

Theoretical approaches to the calculation of Raman optical activity spectra

A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi

An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

Chemical Physics and Quantum Chemistry

Determining the Absolute Configuration of Two Marine Compounds Using Vibrational Chiroptical Spectroscopy

Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods

Density functional theory calculation of electronic circular dichroism using London orbitals

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