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Journal Articles

Optical spectroscopy of the previously unobserved palladium monosulfide (PdS) radical

Lei Zhang, Wenli Zou, Yao Yu, Jie Yang

J. Chem. Phys. 159, 204301 (2023)

https://doi.org/10.1063/5.0179596

Published: November 2023

View article titled, Optical spectroscopy of the previously unobserved palladium monosulfide (PdS) radical

Includes: Supplementary data

Journal Articles

Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes

Gleb Penyazkov, Sergey D. Prosnyak, Anatoly E. Barzakh, Leonid V. Skripnikov

J. Chem. Phys. 158, 114110 (2023)

https://doi.org/10.1063/5.0142202

Published: March 2023

View article titled, Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes

Journal Articles

Hyperfine-resolved optical spectroscopy of the A²Π ← X²Σ⁺ transition in MgF

M. Doppelbauer, S. C. Wright, S. Hofsäss, B. G. Sartakov, G. Meijer, S. Truppe

J. Chem. Phys. 156, 134301 (2022)

https://doi.org/10.1063/5.0081902

Published: April 2022

View article titled, Hyperfine-resolved optical spectroscopy of the A2Π ← X2Σ+ transition in MgF

Journal Articles

Identification of metal-sensitive structural changes in the Ca²⁺-binding photocomplex from Thermochromatium tepidum by isotope-edited vibrational spectroscopy

Yukihiro Kimura, Michie Imanishi, Yong Li, Yuki Yura, Takashi Ohno, Yoshitaka Saga, Michael T. Madigan, Zheng-Yu Wang-Otomo

J. Chem. Phys. 156, 105101 (2022)

https://doi.org/10.1063/5.0075600

Published: March 2022

View article titled, Identification of metal-sensitive structural changes in the Ca2+-binding photocomplex from Thermochromatium tepidum by isotope-edited vibrational spectroscopy

Includes: Supplementary data

Journal Articles

Distinguishing islet amyloid polypeptide fibril structures with infrared isotope-label spectroscopy

Vishesh Saxena, Ruben Steendam, Thomas L. C. Jansen

J. Chem. Phys. 156, 055101 (2022)

https://doi.org/10.1063/5.0082322

Published: February 2022

View article titled, Distinguishing islet amyloid polypeptide fibril structures with infrared isotope-label spectroscopy

Journal Articles

Vacuum ultraviolet photoexcitation and photofragment spectroscopic studies of ¹⁴N¹⁵N between 109000 and 117500 cm⁻¹

Min Liu, Pan Jiang, Min Cheng, Hong Gao

J. Chem. Phys. 155, 234305 (2021)

https://doi.org/10.1063/5.0072604

Published: December 2021

View article titled, Vacuum ultraviolet photoexcitation and photofragment spectroscopic studies of 14N15N between 109000 and 117500 cm−1

Includes: Supplementary data

Journal Articles

Nuclear singlet relaxation by chemical exchange

Christian Bengs, Laurynas Dagys, Gamal A. I. Moustafa, James W. Whipham, Mohamed Sabba, Alexey S. Kiryutin, Konstantin L. Ivanov, Malcolm H. Levitt

J. Chem. Phys. 155, 124311 (2021)

https://doi.org/10.1063/5.0066182

Published: September 2021

View article titled, Nuclear singlet relaxation by chemical exchange

Journal Articles

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Alexander Platonenko, Fabio Colasuonno, Francesco Silvio Gentile, Fabien Pascale, Roberto Dovesi

J. Chem. Phys. 154, 174707 (2021)

https://doi.org/10.1063/5.0044106

Published: May 2021

View article titled, Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Includes: Supplementary data

Journal Articles

Spectroscopic identification of the •SSNO isomers

Lina Wang, Zhuang Wu, Bo Lu, André K. Eckhardt, Peter R. Schreiner, Tarek Trabelsi, Joseph S. Francisco, Qian Yao, Changjian Xie, Hua Guo, Xiaoqing Zeng

J. Chem. Phys. 153, 094303 (2020)

https://doi.org/10.1063/5.0020669

Published: September 2020

View article titled, Spectroscopic identification of the •SSNO isomers

Includes: Supplementary data

Journal Articles

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

Fabio Colasuonno, Francesco Silvio Gentile, William Mackrodt, Anna Maria Ferrari, Alexander Platonenko, Roberto Dovesi

J. Chem. Phys. 153, 024119 (2020)

https://doi.org/10.1063/5.0014368

Published: July 2020

View article titled, Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

Journal Articles

Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization

Alexander R. Davies, David J. Kemp, Lewis G. Warner, Elizabeth F. Fryer, Alan Rees, Timothy G. Wright

J. Chem. Phys. 152, 214303 (2020)

https://doi.org/10.1063/5.0009391

Published: June 2020

View article titled, Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization

Journal Articles

Formation and IR spectrum of monobridged Si₂H₄ isolated in solid argon

Shu-Yu Lin, Sheng-Lung Chou, Meng-Yeh Lin, Wen-Jian Huang, Tzu-Ping Huang, Yu-Jong Wu

J. Chem. Phys. 152, 204308 (2020)

https://doi.org/10.1063/5.0010293

Published: May 2020

View article titled, Formation and IR spectrum of monobridged Si2H4 isolated in solid argon

Includes: Supplementary data

Journal Articles

Vibrational properties of CO₂ adsorbed on the Fe₃O₄ (111) surface: Insights gained from DFT

Xiaoke Li, Joachim Paier

J. Chem. Phys. 152, 104702 (2020)

https://doi.org/10.1063/1.5136323

Published: March 2020

View article titled, Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT

Includes: Supplementary data

Journal Articles

Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation theory

Jürgen Gräfenstein

J. Chem. Phys. 151, 244120 (2019)

https://doi.org/10.1063/1.5134538

Published: December 2019

View article titled, Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation theory

Includes: Supplementary data

Journal Articles

Mass-independent Dunham analysis of the known electronic states of platinum sulfide, PtS, and analysis of the electronic field-shift effect

Jack C. Harms, Leah C. O’Brien, James J. O’Brien

J. Chem. Phys. 151, 094303 (2019)

https://doi.org/10.1063/1.5113510

Published: September 2019

View article titled, Mass-independent Dunham analysis of the known electronic states of platinum sulfide, PtS, and analysis of the electronic field-shift effect

Includes: Supplementary data

Journal Articles

Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C₂H₂D₂ isotopomers

Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev

J. Chem. Phys. 150, 194303 (2019)

https://doi.org/10.1063/1.5096883

Published: May 2019

View article titled, Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopomers

Journal Articles

Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev

J. Chem. Phys. 149, 174305 (2018)

https://doi.org/10.1063/1.5045525

Published: November 2018

View article titled, Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

Includes: Supplementary data

Journal Articles

Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H₂CN)

Adam S. Abbott, Zach L. Glick, Henry F. Schaefer, III

J. Chem. Phys. 149, 094302 (2018)

https://doi.org/10.1063/1.5042763

Published: September 2018

View article titled, Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H2CN)

Includes: Supplementary data

Journal Articles

Formation and identification of borane radical anions isolated in solid argon

Meng-Yeh Lin, Tzu-Ping Huang, Chih-Hao Chin, Yu-Jong Wu

J. Chem. Phys. 148, 074307 (2018)

https://doi.org/10.1063/1.5016869

Published: February 2018

View article titled, Formation and identification of borane radical anions isolated in solid argon

Includes: Supplementary data

Journal Articles

Toward the laboratory identification of the not-so-simple NS₂ neutral and anion isomers

Ryan C. Fortenberry, Russell Thackston, Joseph S. Francisco, Timothy J. Lee

J. Chem. Phys. 147, 074303 (2017)

https://doi.org/10.1063/1.4985901

Published: August 2017

View article titled, Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers

Includes: Supplementary data

NARROW

Topics

Optical spectroscopy of the previously unobserved palladium monosulfide (PdS) radical

Refined theoretical values of field and mass isotope shifts in thallium to extract charge radii of Tl isotopes

Hyperfine-resolved optical spectroscopy of the A²Π ← X²Σ⁺ transition in MgF

Identification of metal-sensitive structural changes in the Ca²⁺-binding photocomplex from Thermochromatium tepidum by isotope-edited vibrational spectroscopy

Distinguishing islet amyloid polypeptide fibril structures with infrared isotope-label spectroscopy

Vacuum ultraviolet photoexcitation and photofragment spectroscopic studies of ¹⁴N¹⁵N between 109000 and 117500 cm⁻¹

Nuclear singlet relaxation by chemical exchange

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Spectroscopic identification of the •SSNO isomers

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

Variations in Duschinsky rotations in m-fluorotoluene and m-chlorotoluene during excitation and ionization

Formation and IR spectrum of monobridged Si₂H₄ isolated in solid argon

Vibrational properties of CO₂ adsorbed on the Fe₃O₄ (111) surface: Insights gained from DFT

Efficient calculation of NMR isotopic shifts: Difference-dedicated vibrational perturbation theory

Mass-independent Dunham analysis of the known electronic states of platinum sulfide, PtS, and analysis of the electronic field-shift effect

Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C₂H₂D₂ isotopomers

Isotopic and symmetry breaking effects on phosphine spectra under H → D substitutions from ab initio variational calculations

Reinterpretation of the electronic absorption spectrum of the methylene amidogen radical (H₂CN)

Formation and identification of borane radical anions isolated in solid argon

Toward the laboratory identification of the not-so-simple NS₂ neutral and anion isomers

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