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Journal Articles

A comparison of the chemical bonding and reactivity of Si₈H₈O₁₂ and Ge₈H₈O₁₂: A theoretical study

Jules Tshishimbi Muya, Kelling J. Donald, Arnout Ceulemans, Carol Parish

J. Chem. Phys. 154, 164305 (2021)

https://doi.org/10.1063/5.0046059

Published: April 2021

View article titled, A comparison of the chemical bonding and reactivity of Si8H8O12 and Ge8H8O12: A theoretical study

Includes: Supplementary data

Journal Articles

The effects of proton tunneling, ¹⁴N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

Kenneth J. Koziol, Wolfgang Stahl, Ha Vinh Lam Nguyen

J. Chem. Phys. 153, 184308 (2020)

https://doi.org/10.1063/5.0025650

Published: November 2020

View article titled, The effects of proton tunneling, 14N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

Includes: Supplementary data

Journal Articles

A Marcus-Hush perspective on adiabatic singlet fission

Timothy W. Schmidt

J. Chem. Phys. 151, 054305 (2019)

https://doi.org/10.1063/1.5108669

Published: August 2019

View article titled, A Marcus-Hush perspective on adiabatic singlet fission

Journal Articles

Strong-field coherence breaking as a tool for identifying methyl rotor states in microwave spectra: 2-hexanone

Sean M. Fritz, Piyush Mishra, Timothy S. Zwier

J. Chem. Phys. 151, 041104 (2019)

https://doi.org/10.1063/1.5109656

Published: July 2019

View article titled, Strong-field coherence breaking as a tool for identifying methyl rotor states in microwave spectra: 2-hexanone

Includes: Supplementary data

Journal Articles

Dependence of the virial exciton model on basis set and exact-exchange fraction

Axel D. Becke

J. Chem. Phys. 150, 241101 (2019)

https://doi.org/10.1063/1.5109675

Published: June 2019

View article titled, Dependence of the virial exciton model on basis set and exact-exchange fraction

Journal Articles

Modeling L_2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

Torin F. Stetina, Joseph M. Kasper, Xiaosong Li

J. Chem. Phys. 150, 234103 (2019)

https://doi.org/10.1063/1.5091807

Published: June 2019

View article titled, Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

Includes: Supplementary data

Journal Articles

First-principles calculation of ideal-gas thermodynamic properties of long-chain molecules by R1SM approach—Application to n-alkanes

Vojtěch Štejfa, Michal Fulem, Květoslav Růžička

J. Chem. Phys. 150, 224101 (2019)

https://doi.org/10.1063/1.5093767

Published: June 2019

View article titled, First-principles calculation of ideal-gas thermodynamic properties of long-chain molecules by R1SM approach—Application to n-alkanes

Includes: Supplementary data

Journal Articles

Efficient simulation of overtones and combination bands in resonant Raman spectra

Bernardo de Souza, Giliandro Farias, Frank Neese, Róbert Izsák

J. Chem. Phys. 150, 214102 (2019)

https://doi.org/10.1063/1.5099247

Published: June 2019

View article titled, Efficient simulation of overtones and combination bands in resonant Raman spectra

Includes: Supplementary data

Journal Articles

Performance of new density functionals of nondynamic correlation on chemical properties

Matthew Wang, Dwayne John, Jianguo Yu, Emil Proynov, Fenglai Liu, Benjamin G. Janesko, Jing Kong

J. Chem. Phys. 150, 204101 (2019)

https://doi.org/10.1063/1.5082745

Published: May 2019

View article titled, Performance of new density functionals of nondynamic correlation on chemical properties

Includes: Supplementary data

Journal Articles

A strong interaction between torsion and vibration in S_{and S₁ m-fluorotoluene}

Laurence D. Stewart, Jason R. Gascooke, Warren D. Lawrance

J. Chem. Phys. 150, 174303 (2019)

https://doi.org/10.1063/1.5094454

Published: May 2019

View article titled, A strong interaction between torsion and vibration in S and S1 m-fluorotoluene

Journal Articles

On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study

Yafu Pan, Li Li, Feifei Qiu, Yong Wei, Weijie Hua, Guangjun Tian

J. Chem. Phys. 150, 164308 (2019)

https://doi.org/10.1063/1.5090964

Published: April 2019

View article titled, On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study

Journal Articles

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

Achintya Kumar Dutta, Masaaki Saitow, Baptiste Demoulin, Frank Neese, Róbert Izsák

J. Chem. Phys. 150, 164123 (2019)

https://doi.org/10.1063/1.5089637

Published: April 2019

View article titled, A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

Includes: Supplementary data

Journal Articles

Vibrational signatures of curcumin’s chelation in copper(II) complexes: An appraisal by IRMPD spectroscopy

Davide Corinti, Alessandro Maccelli, Barbara Chiavarino, Philippe Maitre, Debora Scuderi, Enrico Bodo, Simonetta Fornarini, Maria Elisa Crestoni

J. Chem. Phys. 150, 165101 (2019)

https://doi.org/10.1063/1.5086666

Published: April 2019

View article titled, Vibrational signatures of curcumin’s chelation in copper(II) complexes: An appraisal by IRMPD spectroscopy

Includes: Supplementary data

Journal Articles

Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO⁺ + e⁻ and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies

Maryam Ghiassee, JungSoo Kim, P. B. Armentrout

J. Chem. Phys. 150, 144309 (2019)

https://doi.org/10.1063/1.5091679

Published: April 2019

View article titled, Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO+ + e− and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies

Includes: Supplementary data

Journal Articles

Local-structure effects on ³¹P NMR chemical shift tensors in solid state

Ivan Yu. Chernyshov, Mikhail V. Vener, Ilya G. Shenderovich

J. Chem. Phys. 150, 144706 (2019)

https://doi.org/10.1063/1.5075519

Published: April 2019

View article titled, Local-structure effects on 31P NMR chemical shift tensors in solid state

Includes: Supplementary data

Journal Articles

Charge transfer excitation energies from ground state density functional theory calculations

Yuncai Mei, Weitao Yang

J. Chem. Phys. 150, 144109 (2019)

https://doi.org/10.1063/1.5087883

Published: April 2019

View article titled, Charge transfer excitation energies from ground state density functional theory calculations

Journal Articles

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

Chen Qu, Joel M. Bowman

J. Chem. Phys. 150, 141101 (2019)

https://doi.org/10.1063/1.5092794

Published: April 2019

View article titled, A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

Includes: Supplementary data

Journal Articles

Structures of benzonitrile dimer radical cation and the protonated dimer: Observation of hydronium ion core solvated by benzonitrile molecules

Kyle A. Mason, Adam C. Pearcy, Ahmed M. Hamid, M. Samy El-Shall

J. Chem. Phys. 150, 124303 (2019)

https://doi.org/10.1063/1.5094648

Published: March 2019

View article titled, Structures of benzonitrile dimer radical cation and the protonated dimer: Observation of hydronium ion core solvated by benzonitrile molecules

Includes: Supplementary data

Journal Articles

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

Baimei Shi, Dana Nachtigallová, Adélia J. A. Aquino, Francisco B. C. Machado, Hans Lischka

J. Chem. Phys. 150, 124302 (2019)

https://doi.org/10.1063/1.5086760

Published: March 2019

View article titled, High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

Includes: Supplementary data

Journal Articles

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

Tommaso Giovannini, Piero Lafiosca, Balasubramanian Chandramouli, Vincenzo Barone, Chiara Cappelli

J. Chem. Phys. 150, 124102 (2019)

https://doi.org/10.1063/1.5080810

Published: March 2019

View article titled, Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

Includes: Supplementary data

NARROW

Topics

A comparison of the chemical bonding and reactivity of Si₈H₈O₁₂ and Ge₈H₈O₁₂: A theoretical study

The effects of proton tunneling, ¹⁴N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

A Marcus-Hush perspective on adiabatic singlet fission

Strong-field coherence breaking as a tool for identifying methyl rotor states in microwave spectra: 2-hexanone

Dependence of the virial exciton model on basis set and exact-exchange fraction

Modeling L_2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

First-principles calculation of ideal-gas thermodynamic properties of long-chain molecules by R1SM approach—Application to n-alkanes

Efficient simulation of overtones and combination bands in resonant Raman spectra

Performance of new density functionals of nondynamic correlation on chemical properties

A strong interaction between torsion and vibration in S_{and S₁ m-fluorotoluene}

On the spectral profile change in the Q band absorption spectra of metalloporphyrins (Mg, Zn, and Pd): A first-principles study

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

Vibrational signatures of curcumin’s chelation in copper(II) complexes: An appraisal by IRMPD spectroscopy

Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO⁺ + e⁻ and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies

Local-structure effects on ³¹P NMR chemical shift tensors in solid state

Charge transfer excitation energies from ground state density functional theory calculations

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

Structures of benzonitrile dimer radical cation and the protonated dimer: Observation of hydronium ion core solvated by benzonitrile molecules

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

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