Publications by authors named "Eric Berquist"

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A new parameterization of the DFT/CIS method with applications to core-level spectroscopy.
Aniket Mandal, Eric J Berquist, John M Herbert

J Chem Phys· July 2024

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cclib 2.0: An updated architecture for interoperable computational chemistry.
Eric Berquist, Amanda Dumi, Shiv Upadhyay, Omri D Abarbanel, Minsik Cho

J Chem Phys· July 2024

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An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening.
Felix Zeller, Eric Berquist, Evgeny Epifanovsky, Tim Neudecker

J Chem Phys· November 2022

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M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.
Jagna Witek, Joseph P Heindel, Xingyi Guan, Itai Leven, Hongxia Hao, Eric Berquist

Mol Phys· October 2022

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Eric J Berquist

J Chem Phys· August 2021

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CH Mode Mixing Determines the Band Shape of the Carboxylate Symmetric Stretch in Apo-EDTA, Ca-EDTA, and Mg-EDTA.
Sunayana Mitra, Keith Werling, Eric J Berquist, Daniel S Lambrecht, Sean Garrett-Roe

J Phys Chem A· June 2021

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Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.
Daniel G A Smith, Lori A Burns, Dominic A Sirianni, Daniel R Nascimento, Ashutosh Kumar, Eric J Berquist

J Chem Theory Comput· July 2018

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Erratum: "Ultrafast vibrational spectroscopy (2D-IR) of CO in ionic liquids: Carbon capture from carbon dioxide's point of view" [J. Chem. Phys. 142, 212425 (2015)].
Thomas Brinzer, Eric J Berquist, Zhe Ren, Samrat Dutta, Clinton A Johnson

J Chem Phys· July 2017

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Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations.
Eric J Berquist, Clyde A Daly, Thomas Brinzer, Krista K Bullard, Zachary M Campbell

J Phys Chem B· January 2017

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Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map.
Clyde A Daly, Eric J Berquist, Thomas Brinzer, Sean Garrett-Roe, Daniel S Lambrecht

J Phys Chem B· December 2016

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Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view.
Thomas Brinzer, Eric J Berquist, Zhe Ren, Samrat Dutta, Clinton A Johnson

J Chem Phys· June 2015

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