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Erratum: “Targeting excited states in all-trans polyenes with electron-pair states” [J. Chem. Phys. 145, 234105 (2016)]

The Journal of chemical physics, 2017-10, Vol.147 (13), p.139901-139901

Boguslawski, Katharina

2017

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Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations

The Journal of chemical physics, 2008-10, Vol.129 (15), p.154113-154113

2008

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Nonequilibrium, steady-state electron transport with N -representable density matrices from the anti-Hermitian contracted Schrödinger equation

The Journal of chemical physics, 2010-03, Vol.132 (10), p.104112-104112-11

2010

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Retraction: “Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached states” [J. Chem. Phys. 133, 204103 (2010)]

The Journal of chemical physics, 2011-03, Vol.134 (10), p.109901-109901-1

Cassar, Mark M.

2011

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Toward efficient photochemistry from upper excited electronic states: Detection of long S2 lifetime of perylene

The Journal of chemical physics, 2021-11, Vol.155 (19), p.191102-191102

2021

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Exact integral constraint requiring only the ground-state electron density as input on the exchange-correlation force −∂Vxc(r)/∂r for spherical atoms

The Journal of chemical physics, 2008-11, Vol.129 (19)

2008

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Multistate electronic quenching: Nonadiabatic pathways in NO A 2Σ+ + O2X 3Σg− scattering

The Journal of chemical physics, 2022-10, Vol.157 (16), p.164304-164304

2022

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Electronic states of porphycene-O2 complex and photoinduced singlet O2 production

The Journal of chemical physics, 2013-08, Vol.139 (7), p.074307-074307

2013

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Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. II. Global analysis of the A+ 2Π and B+ 2Σ+ (3pσ,π) states

The Journal of chemical physics, 2020-08, Vol.153 (7), p.074311-074311

2020

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Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

The Journal of chemical physics, 2022-05, Vol.156 (20), p.204119-204119

2022

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Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states

The Journal of chemical physics, 2024-04, Vol.160 (15)

2024

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Targeting excited states in all-trans polyenes with electron-pairstates

The Journal of chemical physics, 2016-12, Vol.145 (23)

Boguslawski Katharina

2016

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Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration

The Journal of chemical physics, 2024-04, Vol.160 (15)

2024

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Investigation of the low-energy stereodynamics in the Ne(3P2) + N2, CO reactions

The Journal of chemical physics, 2020-09, Vol.153 (10), p.104306-104306

2020

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Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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The reaction of O+(4S) ions with H2, HD, and D2 at low temperatures: Experimental study of the isotope effect

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094301-094301

2021

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Communication: Electronic transition of the l–C6+ cation at 417 nm

The Journal of chemical physics, 2022-09, Vol.157 (12), p.121102-121102

2022

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The d 3Π state of LiRb

The Journal of chemical physics, 2016-12, Vol.145 (22), p.224301-224301

2016

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Vibrational predissociation in the bending levels of the Ã state of C3Ar

The Journal of chemical physics, 2020-09, Vol.153 (12), p.124303-124303

2020

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Bound states and symmetry breaking of the ring C20− anion

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244307-244307

2020

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Imaging multiphoton ionization and dissociation of rotationally warm CO via the B+Σ1 and EΠ1 electronic states

The Journal of chemical physics, 2017-07, Vol.147 (1), p.013906-013906

2017

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Spin–orbit transitions in the N+(PJA3)+H2→ NH+(X2Π,4Σ−) + H(2S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084301-084301

2022

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Potential energy surfaces for O + O2 collisions

The Journal of chemical physics, 2017-10, Vol.147 (15), p.154312-154312

2017

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Effects of rotational excitation on decay rates of long-lived Rydberg states in NO

The Journal of chemical physics, 2023-10, Vol.159 (16)

2023

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Multireference configuration interaction study of the predissociation of C2 via its F1Πu state

The Journal of chemical physics, 2022-07, Vol.157 (2), p.024302-024302

2022

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Erratum: “Targeting excited states in all-trans polyenes with electron-pair states” [J. Chem. Phys. 145, 234105 (2016)]

Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations

Nonequilibrium, steady-state electron transport with N -representable density matrices from the anti-Hermitian contracted Schrödinger equation

Retraction: “Explicitly correlated equation-of-motion coupled-cluster methods for excited and electron-attached states” [J. Chem. Phys. 133, 204103 (2010)]

Toward efficient photochemistry from upper excited electronic states: Detection of long S2 lifetime of perylene

Exact integral constraint requiring only the ground-state electron density as input on the exchange-correlation force −∂Vxc(r)/∂r for spherical atoms

Multistate electronic quenching: Nonadiabatic pathways in NO A 2Σ+ + O2X 3Σg− scattering

Electronic states of porphycene-O2 complex and photoinduced singlet O2 production

Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. II. Global analysis of the A+ 2Π and B+ 2Σ+ (3pσ,π) states

Polaritonic effects in the vibronic spectrum of molecules in an optical cavity

Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states

Targeting excited states in all-trans polyenes with electron-pairstates

Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration

Investigation of the low-energy stereodynamics in the Ne(3P2) + N2, CO reactions

Similar electronic state effect enables excellent activity for nitrate-to-ammonia electroreduction on both high- and low-density double-atom catalysts

The reaction of O+(4S) ions with H2, HD, and D2 at low temperatures: Experimental study of the isotope effect

Communication: Electronic transition of the l–C6+ cation at 417 nm

The d 3Π state of LiRb

Vibrational predissociation in the bending levels of the Ã state of C3Ar

Bound states and symmetry breaking of the ring C20− anion

Imaging multiphoton ionization and dissociation of rotationally warm CO via the B+Σ1 and EΠ1 electronic states

Spin–orbit transitions in the N+(PJA3)+H2→ NH+(X2Π,4Σ−) + H(2S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches

Potential energy surfaces for O + O2 collisions

Effects of rotational excitation on decay rates of long-lived Rydberg states in NO

Multireference configuration interaction study of the predissociation of C2 via its F1Πu state

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