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Journal Articles

Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation

Qi Song, Junfeng Wu, Wenli Zou, Yibo Lei, Bingbing Suo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154304 (2025)
https://doi.org/10.1063/5.0258546
Published: April 2025
View articletitled, Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation
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Journal Articles

High-resolution photoelectron spectroscopy of cryogenically cooled SiC−

Shuaiting Yan, Jiayi Chen, Rui Zhang, Wenru Jie, Chuangang Ning
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144308 (2025)
https://doi.org/10.1063/5.0265504
Published: April 2025
View articletitled, High-resolution photoelectron spectroscopy of cryogenically cooled SiC−
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Journal Articles

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl−, Br−, I−

Mrittika Roy, Nathan J. DeYonker, Ranganathan Gopalakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094104 (2025)
https://doi.org/10.1063/5.0250048
Published: March 2025
View articletitled, Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl−, Br−, I−
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Journal Articles

Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study

Luca Craciunescu, Andrew W. Prentice, Martin J. Paterson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034102 (2025)
https://doi.org/10.1063/5.0233542
Published: January 2025
View articletitled, Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study
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Journal Articles

A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states

Teagan Shane Costain, Jibrael B. Rolston, Simon P. Neville, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114117 (2024)
https://doi.org/10.1063/5.0227385
Published: September 2024
View articletitled, A DFT/MRCI Hamiltonian parameterized using only ab initio data. II. Core-excited states
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Journal Articles

Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule

W. Iskandar, T. N. Rescigno, A. E. Orel, K. A. Larsen, T. Severt, Z. L. Streeter, B. Jochim, B. Griffin, D. Call, V. Davis, C. W. McCurdy, R. R. Lucchese, J. B. Williams, I. Ben-Itzhak, D. S. Slaughter, T. Weber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044311 (2024)
https://doi.org/10.1063/5.0219029
Published: July 2024
View articletitled, Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule
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Journal Articles

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

Alexandros Androutsopoulos, Demeter Tzeli, Kimberly H. Tomchak, Michael D. Morse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234304 (2024)
https://doi.org/10.1063/5.0211422
Published: June 2024
View articletitled, Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC
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Journal Articles

Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)

Eunji Park, Jeongmin Park, Ingyeong Kim, Jungyoon Kim, Wonil Seo, Rajesh K. Yadav, Joonghan Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224307 (2024)
https://doi.org/10.1063/5.0207127
Published: June 2024
View articletitled, Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)
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Journal Articles

A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states

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Teagan Shane Costain, Victoria Ogden, Simon P. Neville, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224106 (2024)
https://doi.org/10.1063/5.0210897
Published: June 2024
View articletitled, A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states
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Journal Articles

The anion photoelectron spectrum and diabatization of tetrazolyl

Chris Avanessian, David R. Yarkony
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214312 (2024)
https://doi.org/10.1063/5.0214635
Published: June 2024
View articletitled, The anion photoelectron spectrum and diabatization of tetrazolyl
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Journal Articles

Exploring the photochemistry of OAlOH: Photodissociation pathways and electronic spectra

Tarek Trabelsi, Joseph S. Francisco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204304 (2024)
https://doi.org/10.1063/5.0207398
Published: May 2024
View articletitled, Exploring the photochemistry of OAlOH: Photodissociation pathways and electronic spectra
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Journal Articles

BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state

Yu-qian Liu, Amlan J. Kalita, Hui-yu Zhang, Li-juan Cui, Bing Yan, Ankur K. Guha, Zhong-hua Cui, Sudip Pan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184308 (2024)
https://doi.org/10.1063/5.0181343
Published: May 2024
View articletitled, BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state
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Journal Articles

Quantum study of the C H 3 + photodissociation in full-dimensional neural network potential energy surfaces

Pablo del Mazo-Sevillano, Alfredo Aguado, Javier R. Goicoechea, Octavio Roncero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184307 (2024)
https://doi.org/10.1063/5.0206895
Published: May 2024
View articletitled, Quantum study of the C H 3 + photodissociation in full-dimensional neural network potential energy surfaces
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Includes: Supplementary data
Journal Articles

Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study

Timo Schulz, Simon Hédé, Oliver Weingart, Christel M. Marian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144114 (2024)
https://doi.org/10.1063/5.0203006
Published: April 2024
View articletitled, Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study
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Includes: Supplementary data
Journal Articles

GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules

Qi Song, Baoyuan Liu, Junfeng Wu, Wenli Zou, Yubin Wang, Bingbing Suo, Yibo Lei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094114 (2024)
https://doi.org/10.1063/5.0189443
Published: March 2024
View articletitled, GUGA-based MRCI approach with core-valence separation approximation (CVS) for the calculation of the core-excited states of molecules
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Includes: Supplementary data
Journal Articles

Spectroscopic observation of Feshbach resonances in the tellurium dimer anion

Shuaiting Yan, Rui Zhang, Yuzhu Lu, Chuangang Ning
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064303 (2024)
https://doi.org/10.1063/5.0190983
Published: February 2024
View articletitled, Spectroscopic observation of Feshbach resonances in the tellurium dimer anion
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Includes: Supplementary data
Journal Articles

High-accuracy DMBE potential energy surface for CNO( A ′ ′ 4 ) and the rate coefficients for the C + NO reaction in the A ′ 2 , A ′ ′ 2 , and A ′ ′ 4 states

Márcio O. Alves, Vinícius C. Mota, João P. Braga, António J. C. Varandas, Hua Guo, Breno R. L. Galvão
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214307 (2023)
https://doi.org/10.1063/5.0180918
Published: December 2023
View articletitled, High-accuracy DMBE potential energy surface for CNO( A ′ ′ 4 ) and the rate coefficients for the C + NO reaction in the A ′ 2 , A ′ ′ 2 , and A ′ ′ 4 states
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Includes: Supplementary data
Journal Articles

Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

Zhibo Liu, Mrittika Roy, Nathan J. DeYonker, Ranganathan Gopalakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114111 (2023)
https://doi.org/10.1063/5.0168609
Published: September 2023
View articletitled, Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations
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Includes: Supplementary data
Journal Articles

Measurement and calculation of CO (7–0) overtone line intensities

Aleksandr A. Balashov, Katarzyna Bielska, Gang Li, Aleksandra A. Kyuberis, Szymon Wójtewicz, Jolanta Domysławska, Roman Ciuryło, Nikolay F. Zobov, Daniel Lisak, Jonathan Tennyson, Oleg L. Polyansky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234306 (2023)
https://doi.org/10.1063/5.0152996
Published: June 2023
View articletitled, Measurement and calculation of CO (7–0) overtone line intensities
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Journal Articles

Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH

Karl K. Irikura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174312 (2023)
https://doi.org/10.1063/5.0145567
Published: May 2023
View articletitled, Ab initio spectroscopy and thermochemistry of diatomic platinum hydride, PtH
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Includes: Supplementary data