Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 542

Sort by

Sort Order Select

Journal Articles

Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

Aslı Ünal, Uğur Bozkaya

J. Chem. Phys. 161, 114108 (2024)

https://doi.org/10.1063/5.0223132

Published: September 2024

View article titled, Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

Journal Articles

Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

Vytautas Bubilaitis, Darius Abramavicius

J. Chem. Phys. 161, 104106 (2024)

https://doi.org/10.1063/5.0223724

Published: September 2024

View article titled, Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

Journal Articles

Perturbation theory in the complete degenerate active space (CDAS-PT2)

Ilya O. Glebov, Vladimir V. Poddubnyy, Daniil Khokhlov

J. Chem. Phys. 161, 024114 (2024)

https://doi.org/10.1063/5.0211210

Published: July 2024

View article titled, Perturbation theory in the complete degenerate active space (CDAS-PT2)

Journal Articles

Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state

A. Scognamiglio, K. S. Thalmann, S. Hartweg, N. Rendler, L. Bruder, P. B. Coto, M. Thoss, F. Stienkemeier

J. Chem. Phys. 161, 024302 (2024)

https://doi.org/10.1063/5.0214006

Published: July 2024

View article titled, Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state

Journal Articles

Consideration of the dielectric response for radiation chemistry simulations

Tomohiro Toigawa, Takeshi Kai, Yuta Kumagai, Akinari Yokoya

J. Chem. Phys. 160, 214119 (2024)

https://doi.org/10.1063/5.0211089

Published: June 2024

View article titled, Consideration of the dielectric response for radiation chemistry simulations

Journal Articles

Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking

Adem Halil Kulahlioglu, Andreas Dreuw

J. Chem. Phys. 160, 204111 (2024)

https://doi.org/10.1063/5.0209137

Published: May 2024

View article titled, Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking

Journal Articles

Observation of bound valence excited electronic states of deprotonated 2-hydroxytriphenylene using photoelectron, photodetachment, and resonant two-photon detachment spectroscopy of cryogenically cooled anions

Jisoo Kang, Edward I. Brewer, Yue-Rou Zhang, Dao-Fu Yuan, G. Stephen Kocheril, Lai-Sheng Wang

J. Chem. Phys. 160, 184301 (2024)

https://doi.org/10.1063/5.0209948

Published: May 2024

View article titled, Observation of bound valence excited electronic states of deprotonated 2-hydroxytriphenylene using photoelectron, photodetachment, and resonant two-photon detachment spectroscopy of cryogenically cooled anions

Includes: Supplementary data

Journal Articles

Resonant Auger decay of iodobenzene below the I 4d edge

Stephen T. Pratt, Ugo Jacovella, Bérenger Gans, John D. Bozek, David M. P. Holland

J. Chem. Phys. 160, 174309 (2024)

https://doi.org/10.1063/5.0203661

Published: May 2024

View article titled, Resonant Auger decay of iodobenzene below the I 4d edge

Journal Articles

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Irén Simkó, Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 160, 164304 (2024)

https://doi.org/10.1063/5.0207366

Published: April 2024

View article titled, HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Includes: Supplementary data

Journal Articles

Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes

Nilesh Kumar, Miroslav Kolos, Sitangshu Bhattacharya, František Karlický

J. Chem. Phys. 160, 124707 (2024)

https://doi.org/10.1063/5.0197238

Published: March 2024

View article titled, Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes

Includes: Supplementary data

Journal Articles

Predissociation dynamics of D₂ revealed by variation in fragment anisotropy parameters along the Fano profile

Peng Wang, Shiyan Gong, Yixuan Li, Yuxiang Mo

J. Chem. Phys. 160, 094307 (2024)

https://doi.org/10.1063/5.0197408

Published: March 2024

View article titled, Predissociation dynamics of D2 revealed by variation in fragment anisotropy parameters along the Fano profile

Includes: Supplementary data

Journal Articles

Time-resolved photoelectron spectroscopy of iodide–4-thiouracil cluster: The ππ* state as a doorway for electron attachment

Megan Asplund, Masafumi Koga, Ying Jung Wu, Daniel M. Neumark

J. Chem. Phys. 160, 054301 (2024)

https://doi.org/10.1063/5.0187557

Published: February 2024

View article titled, Time-resolved photoelectron spectroscopy of iodide–4-thiouracil cluster: The ππ* state as a doorway for electron attachment

Journal Articles

The warming-up effects of quantum-dot light emitting diodes: A reversible stability issue related to shell traps

Menglin Li, Xin Zhang, Hui Bao, Yiran Yan, Xian-gang Wu, Cheng Wang, Yongqi Cao, Min Yang, Cuili Chen, Xiangmin Hu, Wenjun Hou, Weiran Cao, Haizheng Zhong

J. Chem. Phys. 160, 044704 (2024)

https://doi.org/10.1063/5.0185626

Published: January 2024

View article titled, The warming-up effects of quantum-dot light emitting diodes: A reversible stability issue related to shell traps

Includes: Supplementary data

Journal Articles

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

William C. Mackrodt, Alexander Platonenko, Fabien Pascale, Roberto Dovesi

J. Chem. Phys. 160, 034705 (2024)

https://doi.org/10.1063/5.0178893

Published: January 2024

View article titled, The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

Journal Articles

Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectories

K. Miyazaki, N. Ananth

J. Chem. Phys. 159, 124110 (2023)

https://doi.org/10.1063/5.0163371

Published: September 2023

View article titled, Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectories

Journal Articles

Connections and performances of Green’s function methods for charged and neutral excitations

Enzo Monino, Pierre-François Loos

J. Chem. Phys. 159, 034105 (2023)

https://doi.org/10.1063/5.0159853

Published: July 2023

View article titled, Connections and performances of Green’s function methods for charged and neutral excitations

Includes: Supplementary data

Journal Articles

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 158, 234109 (2023)

https://doi.org/10.1063/5.0156976

Published: June 2023

View article titled, HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Includes: Supplementary data

Journal Articles

Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N₂

Natalia Gelfand, Ksenia Komarova, Françoise Remacle, Raphael D. Levine

J. Chem. Phys. 158, 164302 (2023)

https://doi.org/10.1063/5.0148798

Published: April 2023

View article titled, Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N2

Includes: Supplementary data

Journal Articles

Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation

M. A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, A. Dreuw

J. Chem. Phys. 158, 124121 (2023)

https://doi.org/10.1063/5.0139894

Published: March 2023

View article titled, Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation

Includes: Supplementary data

Journal Articles

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Meng Huang, Francesco A. Evangelista

J. Chem. Phys. 158, 124112 (2023)

https://doi.org/10.1063/5.0137096

Published: March 2023

View article titled, A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Includes: Supplementary data

NARROW

Topics

Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation

Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

Perturbation theory in the complete degenerate active space (CDAS-PT2)

Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state

Consideration of the dielectric response for radiation chemistry simulations

Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking

Observation of bound valence excited electronic states of deprotonated 2-hydroxytriphenylene using photoelectron, photodetachment, and resonant two-photon detachment spectroscopy of cryogenically cooled anions

Resonant Auger decay of iodobenzene below the I 4d edge

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes

Predissociation dynamics of D₂ revealed by variation in fragment anisotropy parameters along the Fano profile

Time-resolved photoelectron spectroscopy of iodide–4-thiouracil cluster: The ππ* state as a doorway for electron attachment

The warming-up effects of quantum-dot light emitting diodes: A reversible stability issue related to shell traps

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectories

Connections and performances of Green’s function methods for charged and neutral excitations

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N₂

Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only