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Noncollinear density functional theory having proper invariance and local torque properties

Physical review. B, Condensed matter and materials physics, 2013-01, Vol.87 (3), Article 035117

2013

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Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-05, Vol.313, p.124097, Article 124097

2024

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Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Journal of molecular biology, 2008-10, Vol.383 (1), p.106-121

2008

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Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.2947-2954

2022

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Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Science (American Association for the Advancement of Science), 1996-01, Vol.271 (5245), p.51-53

1996

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Quantifying Electron Delocalization in Electrides

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.79-91

2016

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Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3445-3445

2020

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Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

Journal of the American Chemical Society, 1992-02, Vol.114 (5), p.1645-1652

1992

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The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study

Chemical physics letters, 2007-04, Vol.438 (4), p.208-212

2007

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Semi-direct algorithms for the MP2 energy and gradient

Chemical physics letters, 1990-02, Vol.166 (3), p.281-289

1990

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Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Journal of chemical theory and computation, 2021-12, Vol.18 (1)

2021

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Effect of Conjugation on Electron Distributions. Separation of [sigma] and [pi] Terms

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1220-1227

2016

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Journal of computational chemistry, 2021-05, Vol.42 (14)

2021

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Stability of the complex generalized Hartree-Fock equations

The Journal of chemical physics, 2015-04, Vol.142 (15)

2015

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M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Journal of chemical theory and computation, 2019-08, Vol.15 (9)

2019

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Quantifying solvated electrons' delocalizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01967b

2015-07

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Ab initio non-relativistic spin dynamics

The Journal of chemical physics, 2014-12, Vol.141 (21)

2014

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Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

The Journal of chemical physics, 2014-10, Vol.141 (16)

2014

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Investigating the optical properties of BOIMPY dyes using ab initio toolsElectronic supplementary information (ESI) available: (i) Complete list of transition energies with different methods; (ii) CC2 oscillator strengths for all compounds; (iii) EDD plots for all synthesised compounds; (iv) stick spectra of Ia: (v) vibronic analysis of IIIc; (vi) movies of the key vibrations. See DOI: 10.1039/c7cp01190c

2017-04

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Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

Journal of chemical theory and computation, 2017-05, Vol.13 (6)

2017

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CASSCF Calculations for Excited States of Large Molecules: Choosing when to use the RASSCF, ONIOM and MMVB Approximations

Computation in Modern Science and Engineering, Volume 2, Part A (AIP Conference Proceedings Volume 963), 2007, Vol.963, p.583-585

2007

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Continuous surface charge polarizable continuum models of solvation.I. General formalism

The Journal of chemical physics, 2010-03, Vol.132 (11), p.114110-114110-15

2010

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Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach: QM/QM’ ONIOM Calculations

Journal of computational chemistry, 2016-04, Vol.37 (9), p.861-870

2016

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Density functional study of the infrared vibrational spectra of C70

Journal of Raman spectroscopy, 1998-06, Vol.29 (6), p.483-487

1998

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Erratum: "QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients" [ J. Chem. Phys. 135 , 014105 ( 2011 )]

The Journal of chemical physics, 2012-01, Vol.136 (1), p.019902-019902-2

2012

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Noncollinear density functional theory having proper invariance and local torque properties

Increased accuracy of vibrational circular dichroism calculations for isotopically labeled helical peptides

Three-Layer ONIOM Studies of the Dark State of Rhodopsin: The Protonation State of Glu181

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Quantifying Electron Delocalization in Electrides

Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study

The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study

Semi-direct algorithms for the MP2 energy and gradient

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Effect of Conjugation on Electron Distributions. Separation of [sigma] and [pi] Terms

Cover Image

Stability of the complex generalized Hartree-Fock equations

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Quantifying solvated electrons' delocalizationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01967b

Ab initio non-relativistic spin dynamics

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations

CASSCF Calculations for Excited States of Large Molecules: Choosing when to use the RASSCF, ONIOM and MMVB Approximations

Continuous surface charge polarizable continuum models of solvation.I. General formalism

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach: QM/QM’ ONIOM Calculations

Density functional study of the infrared vibrational spectra of C70

Erratum: "QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients" [ J. Chem. Phys. 135 , 014105 ( 2011 )]

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