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Journal Articles

Influence of fourth-order vibrational corrections on semi-experimental ( r e SE ) structures of linear molecules

Peter R. Franke, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014102 (2024)
https://doi.org/10.1063/5.0177694
Published: January 2024
View articletitled, Influence of fourth-order vibrational corrections on semi-experimental ( r e SE ) structures of linear molecules
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Includes: Supplementary data
Journal Articles

Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene

Editor’s Pick
Houston H. Smith, Brian J. Esselman, Samuel A. Wood, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244304 (2023)
https://doi.org/10.1063/5.0154770
Published: June 2023
View articletitled, Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene
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Includes: Supplementary data
Journal Articles

Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants

Maria A. Zdanovskaia, Peter R. Franke, Brian J. Esselman, Brant E. Billinghurst, Jianbao Zhao, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044301 (2023)
https://doi.org/10.1063/5.0137340
Published: January 2023
View articletitled, Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants
Open the PDF for Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants in another window
Includes: Supplementary data
Journal Articles

Atomic isotropic hyperfine properties for second row elements (Al–Cl)

David Feller, John F. Stanton, Ernest R. Davidson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 126101 (2022)
https://doi.org/10.1063/5.0114858
Published: September 2022
View articletitled, Atomic isotropic hyperfine properties for second row elements (Al–Cl)
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Includes: Supplementary data
Journal Articles

Precise equilibrium structures of 1H- and 2H-1,2,3-triazoles (C2H3N3) by millimeter-wave spectroscopy

Maria A. Zdanovskaia, Brian J. Esselman, Samuel M. Kougias, Brent K. Amberger, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084305 (2022)
https://doi.org/10.1063/5.0097750
Published: August 2022
View articletitled, Precise equilibrium structures of 1H- and 2H-1,2,3-triazoles (C2H3N3) by millimeter-wave spectroscopy
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Includes: Supplementary data
Journal Articles

Velocity map imaging spectroscopy of C2H− and C2D−: A benchmark study of vibronic coupling interactions

FeaturedScilight
Benjamin A. Laws, Zachariah D. Levey, Andrei Sanov, John F. Stanton, Timothy W. Schmidt, Stephen T. Gibson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044305 (2022)
https://doi.org/10.1063/5.0100297
Published: August 2022
View articletitled, Velocity map imaging spectroscopy of C2H− and C2D−: A benchmark study of vibronic coupling interactions
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Includes: Supplementary data
Journal Articles

Semi-experimental equilibrium (reSE) and theoretical structures of hydrazoic acid (HN3)

Andrew N. Owen, Nitai P. Sahoo, Brian J. Esselman, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 034303 (2022)
https://doi.org/10.1063/5.0101064
Published: July 2022
View articletitled, Semi-experimental equilibrium (reSE) and theoretical structures of hydrazoic acid (HN3)
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Includes: Supplementary data
Journal Articles

Atomic isotropic hyperfine properties for first row elements (B–F) revisited

David Feller, John F. Stanton, Ernest R. Davidson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 034304 (2022)
https://doi.org/10.1063/5.0080155
Published: January 2022
View articletitled, Atomic isotropic hyperfine properties for first row elements (B–F) revisited
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Includes: Supplementary data
Journal Articles

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, III, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, Lori A. Burns
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204801 (2021)
https://doi.org/10.1063/5.0059356
Published: November 2021
View articletitled, Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Open the PDF for Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs in another window
Journal Articles

Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions

James H. Thorpe, Josie L. Kilburn, David Feller, P. Bryan Changala, David H. Bross, Branko Ruscic, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 184109 (2021)
https://doi.org/10.1063/5.0069322
Published: November 2021
View articletitled, Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions
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Includes: Supplementary data
Journal Articles

Precise equilibrium structure of thiazole (c-C3H3NS) from twenty-four isotopologues

Brian J. Esselman, Maria A. Zdanovskaia, Andrew N. Owen, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 054302 (2021)
https://doi.org/10.1063/5.0057221
Published: August 2021
View articletitled, Precise equilibrium structure of thiazole (c-C3H3NS) from twenty-four isotopologues
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Includes: Supplementary data
Journal Articles

Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy—Structure of a five-membered heterocycle containing a third-row atom

Vanessa L. Orr, Yotaro Ichikawa, Aatmik R. Patel, Samuel M. Kougias, Kaori Kobayashi, John F. Stanton, Brian J. Esselman, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244310 (2021)
https://doi.org/10.1063/5.0055267
Published: June 2021
View articletitled, Precise equilibrium structure determination of thiophene (c-C4H4S) by rotational spectroscopy—Structure of a five-membered heterocycle containing a third-row atom
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Includes: Supplementary data
Journal Articles

Using isotopologues to probe the potential energy surface of reactions of C 2 H 2 + + C 3 H 4

James Greenberg, Philipp C. Schmid, James H. Thorpe, Thanh L. Nguyen, Katherine J. Catani, Olivia A. Krohn, Mikhail I. Miller, John F. Stanton, H. J. Lewandowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124310 (2021)
https://doi.org/10.1063/5.0046438
Published: March 2021
View articletitled, Using isotopologues to probe the potential energy surface of reactions of C 2 H 2 + + C 3 H 4
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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114115 (2021)
https://doi.org/10.1063/5.0041822
Published: March 2021
View articletitled, Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
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Includes: Supplementary data
Journal Articles

Coupled-cluster techniques for computational chemistry: The CFOUR program package

Devin A. Matthews, Lan Cheng, Michael E. Harding, Filippo Lipparini, Stella Stopkowicz, Thomas-C. Jagau, Péter G. Szalay, Jürgen Gauss, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 214108 (2020)
https://doi.org/10.1063/5.0004837
Published: June 2020
View articletitled, Coupled-cluster techniques for computational chemistry: The CFOUR program package
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Journal Articles

Molecular structure determination: Equilibrium structure of pyrimidine (m-C4H4N2) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement

Zachary N. Heim, Brent K. Amberger, Brian J. Esselman, John F. Stanton, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 104303 (2020)
https://doi.org/10.1063/1.5144914
Published: March 2020
View articletitled, Molecular structure determination: Equilibrium structure of pyrimidine (m-C4H4N2) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement
Open the PDF for Molecular structure determination: Equilibrium structure of pyrimidine (m-C4H4N2) from rotational spectroscopy (reSE) and high-level ab initio calculation (re) agree within the uncertainty of experimental measurement in another window
Includes: Supplementary data
Journal Articles

High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency

Editor’s Pick
James H. Thorpe, Chris A. Lopez, Thanh Lam Nguyen, Joshua H. Baraban, David H. Bross, Branko Ruscic, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 224102 (2019)
https://doi.org/10.1063/1.5095937
Published: June 2019
View articletitled, High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
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Includes: Supplementary data
Journal Articles

A master equation simulation for the •OH + CH3OH reaction

Thanh Lam Nguyen, Branko Ruscic, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 084105 (2019)
https://doi.org/10.1063/1.5081827
Published: February 2019
View articletitled, A master equation simulation for the •OH + CH3OH reaction
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Includes: Supplementary data
Journal Articles

Semiclassical transition state theory based on fourth order vibrational perturbation theory: Model system studies beyond symmetric Eckart barrier

Prateek Goel, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 134109 (2018)
https://doi.org/10.1063/1.5040978
Published: October 2018
View articletitled, Semiclassical transition state theory based on fourth order vibrational perturbation theory: Model system studies beyond symmetric Eckart barrier
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Journal Articles

Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results

Justin Z. Gong, Devin A. Matthews, P. Bryan Changala, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 114102 (2018)
https://doi.org/10.1063/1.5040360
Published: September 2018
View articletitled, Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results
Open the PDF for Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results in another window
Includes: Supplementary data