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Retraction: “Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories” [J. Chem. Phys. 151, 074108 (2019)]

The Journal of chemical physics, 2021-04, Vol.154 (15), p.159901-159901

2021

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On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure

The Journal of chemical physics, 2022-06, Vol.156 (23), p.234107-234107

2022

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A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications

The Journal of chemical physics, 2017-12, Vol.147 (23), p.234109-234109

2017

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Simultaneous analysis of the Ballik-Ramsay and Phillips systems of C2 and observation of forbidden transitions between singlet and triplet states

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064317-064317

2015

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Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]

The Journal of chemical physics, 2018-10, Vol.149 (13), p.139901-139901

2018

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Optical two-dimensional coherent spectroscopy of many-body dipole–dipole interactions and correlations in atomic vapors

The Journal of chemical physics, 2021-06, Vol.154 (21), p.214301-214301

2021

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Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

The Journal of chemical physics, 2014-05, Vol.140 (17), p.174501-174501

2014

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Dynamics studies of the H + HBr reaction: Based on a new potential energy surface

The Journal of chemical physics, 2019-11, Vol.151 (18), p.185102-185102

2019

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Spin-phonon coupling in a double-stranded model of DNA

The Journal of chemical physics, 2023-07, Vol.159 (2)

2023

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Prediction of new spin-forbidden transitions in the N2 molecule—the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu−← A3Σu+ transitions

The Journal of chemical physics, 2023-02, Vol.158 (8)

2023

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Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

The Journal of chemical physics, 2017-11, Vol.147 (17), p.174301-174301

Demissie, Taye B.

2017

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How to validate machine-learned interatomic potentials

The Journal of chemical physics, 2023-03, Vol.158 (12), p.121501-121501

2023

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2D electronic-vibrational spectroscopy with classical trajectories

The Journal of chemical physics, 2022-05, Vol.156 (20), p.204110-204110

2022

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Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124116-124116

2014

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Ephemeral ice-like local environments in classical rigid models of liquid water

The Journal of chemical physics, 2022-06, Vol.156 (21), p.214503-214503

2022

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Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

The Journal of chemical physics, 2017-08, Vol.147 (8), p.084108-084108

2017

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An efficient and flexible approach for computing rovibrational polaritons from first principles

The Journal of chemical physics, 2023-07, Vol.159 (1)

Szidarovszky, Tamás

2023

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Many-body van der Waals interactions beyond the dipole approximation

The Journal of chemical physics, 2021-06, Vol.154 (22), p.224115-224115

2021

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Solvation of molecules from the family of "domain of unknown function" 3494 and their ability to bind to ice

The Journal of chemical physics, 2024-10, Vol.161 (16)

Zielkiewicz, Jan

2024

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Renormalization of excitonic properties by polar phonons

The Journal of chemical physics, 2022-09, Vol.157 (10), p.104116-104116

2022

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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

The Journal of chemical physics, 2012-09, Vol.137 (12), p.120901-120901

2012

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Most spin-1/2 transition-metal ions do have single ion anisotropy

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124113-124113

2014

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Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

The Journal of chemical physics, 2020-09, Vol.153 (9)

2020

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Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC

The Journal of chemical physics, 2024-06, Vol.160 (23)

2024

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A multiscale model for charge inversion in electric double layers

The Journal of chemical physics, 2018-06, Vol.148 (21), p.214102

2018

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Retraction: “Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories” [J. Chem. Phys. 151, 074108 (2019)]

On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure

A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications

Simultaneous analysis of the Ballik-Ramsay and Phillips systems of C2 and observation of forbidden transitions between singlet and triplet states

Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]

Optical two-dimensional coherent spectroscopy of many-body dipole–dipole interactions and correlations in atomic vapors

Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

Dynamics studies of the H + HBr reaction: Based on a new potential energy surface

Spin-phonon coupling in a double-stranded model of DNA

Prediction of new spin-forbidden transitions in the N2 molecule—the electric dipole A′5Σg+ → A3Σu+ and magnetic dipole a′1Σu−← A3Σu+ transitions

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

How to validate machine-learned interatomic potentials

2D electronic-vibrational spectroscopy with classical trajectories

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

Ephemeral ice-like local environments in classical rigid models of liquid water

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

An efficient and flexible approach for computing rovibrational polaritons from first principles

Many-body van der Waals interactions beyond the dipole approximation

Solvation of molecules from the family of "domain of unknown function" 3494 and their ability to bind to ice

Renormalization of excitonic properties by polar phonons

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

Most spin-1/2 transition-metal ions do have single ion anisotropy

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC

A multiscale model for charge inversion in electric double layers

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