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Journal Articles

Measurements of absolute line strength of the ν₁ fundamental transitions of OH radical and rate coefficient of the reaction OH + H₂O₂ with mid-infrared two-color time-resolved dual-comb spectroscopy

Che-Wei Chang, I-Yun Chen, Christa Fittschen, Pei-Ling Luo

J. Chem. Phys. 159, 184203 (2023)

https://doi.org/10.1063/5.0176311

Published: November 2023

View article titled, Measurements of absolute line strength of the ν1 fundamental transitions of OH radical and rate coefficient of the reaction OH + H2O2 with mid-infrared two-color time-resolved dual-comb spectroscopy

Includes: Supplementary data

Journal Articles

Predissociation dynamics of the A²Σ⁺ state of SH radical: Fine-structure state distributions of the S(³P_J) products

Yuan Qin, Xianfeng Zheng, Yu Song, Ge Sun, Jingsong Zhang

J. Chem. Phys. 159, 141103 (2023)

https://doi.org/10.1063/5.0176504

Published: October 2023

View article titled, Predissociation dynamics of the A2Σ+ state of SH radical: Fine-structure state distributions of the S(3PJ) products

Journal Articles

Photodissociation dynamics of the ethyl radical via the Ã²A′(3s) state: H-atom product channels and ethylene product vibrational state distribution

Ge Sun, Xianfeng Zheng, Yu Song, Weidong Zhou, Jingsong Zhang

J. Chem. Phys. 159, 104306 (2023)

https://doi.org/10.1063/5.0166757

Published: September 2023

View article titled, Photodissociation dynamics of the ethyl radical via the Ã2A′(3s) state: H-atom product channels and ethylene product vibrational state distribution

Journal Articles

Excited states with pair coupled cluster doubles tailored coupled cluster theory

Moneesha Ravi, Ajith Perera, Young Choon Park, Rodney J. Bartlett

J. Chem. Phys. 159, 094101 (2023)

https://doi.org/10.1063/5.0161368

Published: September 2023

View article titled, Excited states with pair coupled cluster doubles tailored coupled cluster theory

Journal Articles

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Stiv Llenga, Ganna Gryn’ova

J. Chem. Phys. 158, 214116 (2023)

https://doi.org/10.1063/5.0151122

Published: June 2023

View article titled, Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Includes: Supplementary data

Journal Articles

A vibrational action spectroscopic study of the Renner–Teller- and spin–orbit-affected cyanoacetylene radical cation HC₃N⁺

Kim Steenbakkers, Aravindh N. Marimuthu, Britta Redlich, Gerrit C. Groenenboom, Sandra Brünken

J. Chem. Phys. 158, 084305 (2023)

https://doi.org/10.1063/5.0135000

Published: February 2023

View article titled, A vibrational action spectroscopic study of the Renner–Teller- and spin–orbit-affected cyanoacetylene radical cation HC3N+

Includes: Supplementary data

Journal Articles

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Kaushik D. Nanda, Sahil Gulania, Anna I. Krylov

J. Chem. Phys. 158, 054102 (2023)

https://doi.org/10.1063/5.0135052

Published: February 2023

View article titled, Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Includes: Supplementary data

Journal Articles

Enthalpies of formation for Criegee intermediates: A correlation energy convergence study

James M. Begley, Gustavo J. R. Aroeira, Justin M. Turney, Gary E. Douberly, Henry F. Schaefer, III

J. Chem. Phys. 158, 034302 (2023)

https://doi.org/10.1063/5.0127588

Published: January 2023

View article titled, Enthalpies of formation for Criegee intermediates: A correlation energy convergence study

Journal Articles

Vibrational energy levels and predissociation lifetimes of the A²Σ⁺ state of SH/SD radicals by photodissociation spectroscopy

Yuan Qin, Xianfeng Zheng, Yu Song, Ge Sun, Jingsong Zhang

J. Chem. Phys. 157, 134303 (2022)

https://doi.org/10.1063/5.0110977

Published: October 2022

View article titled, Vibrational energy levels and predissociation lifetimes of the A2Σ+ state of SH/SD radicals by photodissociation spectroscopy

Includes: Supplementary data

Journal Articles

Paramagnetic probes in an organic semiconductor: μSR and DFT calculations of the Mu adducts of Alq₃ and 8-hydroxyquinoline

Iain McKenzie, Joseph Cannon, Danaan Cordoni-Jordan, Brian P. Mulley, Robert Scheuermann

J. Chem. Phys. 157, 064702 (2022)

https://doi.org/10.1063/5.0105200

Published: August 2022

View article titled, Paramagnetic probes in an organic semiconductor: μSR and DFT calculations of the Mu adducts of Alq3 and 8-hydroxyquinoline

Includes: Supplementary data

Journal Articles

Spectroscopic identification and characterization of the aluminum methylene (AlCH₂) free radical

Fumie X. Sunahori, Tony C. Smith, Dennis J. Clouthier

J. Chem. Phys. 157, 044301 (2022)

https://doi.org/10.1063/5.0101060

Published: August 2022

View article titled, Spectroscopic identification and characterization of the aluminum methylene (AlCH2) free radical

Includes: Supplementary data

Journal Articles

Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals

Lu Rao, Fan Wang

J. Chem. Phys. 156, 124308 (2022)

https://doi.org/10.1063/5.0086606

Published: March 2022

View article titled, Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals

Journal Articles

Erratum: “The effects of nitroxide structure upon ¹H Overhauser dynamic nuclear polarization efficacy at ultralow-field” [J. Chem. Phys. 155, 144203 (2021)]

Paul Fehling, Kai Buckenmaier, Sergey A. Dobrynin, Denis A. Morozov, Yuliya F. Polienko, Yulia V. Khoroshunova, Yulia Borozdina, Philipp Mayer, Jörn Engelmann, Klaus Scheffler, Goran Angelovski, Igor A. Kirilyuk

J. Chem. Phys. 156, 089901 (2022)

https://doi.org/10.1063/5.0085601

Published: February 2022

View article titled, Erratum: “The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field” [J. Chem. Phys. 155, 144203 (2021)]

Journal Articles

High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

Ya-Chu Chan, Andrew Kortyna, David J. Nesbitt

J. Chem. Phys. 156, 014304 (2022)

https://doi.org/10.1063/5.0077341

Published: January 2022

View article titled, High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

Includes: Supplementary data

Journal Articles

The effects of nitroxide structure upon ¹H Overhauser dynamic nuclear polarization efficacy at ultralow-field

J. Chem. Phys. 155, 144203 (2021)

https://doi.org/10.1063/5.0064342

Published: October 2021

View article titled, The effects of nitroxide structure upon 1H Overhauser dynamic nuclear polarization efficacy at ultralow-field

Includes: Supplementary data

Journal Articles

Ionization potentials for the H₂CO trimer

Gabriel L. C. de Souza, Kirk A. Peterson

J. Chem. Phys. 155, 084304 (2021)

https://doi.org/10.1063/5.0062822

Published: August 2021

View article titled, Ionization potentials for the H2CO trimer

Includes: Supplementary data

Journal Articles

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Sahil Gulania, Eirik F. Kjønstad, John F. Stanton, Henrik Koch, Anna I. Krylov

J. Chem. Phys. 154, 114115 (2021)

https://doi.org/10.1063/5.0041822

Published: March 2021

View article titled, Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Includes: Supplementary data

Journal Articles

Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

Chen-Hui Qian, Yue-Rou Zhang, Dao-Fu Yuan, Lai-Sheng Wang

J. Chem. Phys. 154, 094308 (2021)

https://doi.org/10.1063/5.0043932

Published: March 2021

View article titled, Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

Includes: Supplementary data

Journal Articles

Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

Dooman Akbarian, Karthik Ganeshan, W. H. Hunter Woodward, Jonathan Moore, Adri C. T. van Duin

J. Chem. Phys. 154, 024904 (2021)

https://doi.org/10.1063/5.0033645

Published: January 2021

View article titled, Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

Journal Articles

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

J. Chem. Phys. 153, 214107 (2020)

https://doi.org/10.1063/5.0029146

Published: December 2020

View article titled, Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Includes: Supplementary data

NARROW

Topics

Measurements of absolute line strength of the ν₁ fundamental transitions of OH radical and rate coefficient of the reaction OH + H₂O₂ with mid-infrared two-color time-resolved dual-comb spectroscopy

Predissociation dynamics of the A²Σ⁺ state of SH radical: Fine-structure state distributions of the S(³P_J) products

Photodissociation dynamics of the ethyl radical via the Ã²A′(3s) state: H-atom product channels and ethylene product vibrational state distribution

Excited states with pair coupled cluster doubles tailored coupled cluster theory

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

A vibrational action spectroscopic study of the Renner–Teller- and spin–orbit-affected cyanoacetylene radical cation HC₃N⁺

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Enthalpies of formation for Criegee intermediates: A correlation energy convergence study

Vibrational energy levels and predissociation lifetimes of the A²Σ⁺ state of SH/SD radicals by photodissociation spectroscopy

Paramagnetic probes in an organic semiconductor: μSR and DFT calculations of the Mu adducts of Alq₃ and 8-hydroxyquinoline

Spectroscopic identification and characterization of the aluminum methylene (AlCH₂) free radical

Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals

Erratum: “The effects of nitroxide structure upon ¹H Overhauser dynamic nuclear polarization efficacy at ultralow-field” [J. Chem. Phys. 155, 144203 (2021)]

High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

The effects of nitroxide structure upon ¹H Overhauser dynamic nuclear polarization efficacy at ultralow-field

Ionization potentials for the H₂CO trimer

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

Atomistic-scale insight into the polyethylene electrical breakdown: An eReaxFF molecular dynamics study

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

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