Rollin A. King

Bethel University — United States

Physics and Astronomy · Physical Sciences

25h-index8.1kcitations63works7.02yr avg
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Research Topics

Advanced Chemical Physics Studies(35), Spectroscopy and Quantum Chemical Studies(15), Catalysis and Oxidation Reactions(7), Machine Learning in Materials Science(7), Inorganic Fluorides and Related Compounds(7)

Publications63 total

Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems
The Journal of Physical Chemistry A·2024· 7 citedOpen Access
On the use of property-oriented basis sets for the simulation of vibrational chiroptical spectroscopies
Molecular Physics·2023· 2 citedOpen Access
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE<scp>ngine</scp>): Automation and interoperability among computational chemistry programs
The Journal of Chemical Physics·2021· 41 citedOpen Access
P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry
The Journal of Chemical Physics·2020· 925 citedOpen Access
Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry
2020· 32 citedOpen Access
Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry
2020· 89 citedOpen Access
Flexible Automation with compact NMR instruments
2019
P <scp>si</scp> 4N <scp>um</scp> P <scp>y</scp> : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
Journal of Chemical Theory and Computation·2018· 151 cited
psi4/psi4numpy v1.0
Zenodo (CERN European Organization for Nuclear Research)·2018Open Access
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
2018· 18 citedOpen Access
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
2018· 32 citedOpen Access
<scp>Psi4</scp> 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Journal of Chemical Theory and Computation·2017· 1.2k citedOpen Access
CCDC 1502474: Experimental Crystal Structure Determination
The Cambridge Structural Database·2016Open Access
CCDC 1502475: Experimental Crystal Structure Determination
The Cambridge Structural Database·2016Open Access
Competition Between π–π and CH/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy‐Substituted 1,8‐Bis((propyloxyphenyl)ethynyl)naphthalenes
Chemistry - A European Journal·2015· 9 cited
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project
Journal of Computational Science·2015· 6 citedOpen Access
Free-radical copolymerisation of acrylamides, acrylates, and α-olefins
Molecular Physics·2015· 3 cited
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics·2014· 3.1k cited
Psi4: an open‐source <i>ab initio</i> electronic structure program
Wiley Interdisciplinary Reviews Computational Molecular Science·2011· 1.0k cited
A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical<sup>†</sup>
The Journal of Physical Chemistry A·2010· 20 cited
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Frequent Co-authors

Henry F. Schaefer(27), T. Daniel Crawford(17), C. David Sherrill(13), Lori A. Burns(9), Andrew C. Simmonett(9), Justin M. Turney(9), Daniel G. A. Smith(8), Francesco A. Evangelista(8), Edward G. Hohenstein(7), Andrew M. James(7), Ashutosh Kumar(7), Konrad Patkowski(7), Jeffrey B. Schriber(7), A. Eugene DePrince(6), Dominic A. Sirianni(6), Roberto Di Remigio(5), Edward F. Valeev(5), Wesley D. Allen(5), Asem Alenaizan(5), Eric Berquist(4)