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The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

Jifu Duan, Stefan Mebs, Moritz Senger, Konstantin Laun, Florian Wittkamp, Joachim Heberle, Thomas Happe, Eckhard Hofmann, Ulf-Peter Apfel, Martin Winkler, Michael Haumann, Sven T. Stripp

Version 1 posted 22 February 2019

568

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Physical Chemistry

Working Paper

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong

Version 1 posted 13 March 2020

854

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Organic Chemistry

Working Paper

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

carmelo Naim, Frédéric Castet, Eduard Matito

Version 1 posted 07 June 2021

296

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Theoretical and Computational Chemistry

Working Paper

A linear-scaling method for non-covalent interactions

Robert Shaw, Grant Hill

Version 1 posted 22 May 2019

604

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Theoretical and Computational Chemistry

Working Paper

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill

Version 1 posted 03 January 2018

1,889

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1

Citations

Physical Chemistry

Working Paper

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Lee-Ping Wang, Chenchen Song

Version 2 posted 18 July 2019

805

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Theoretical and Computational Chemistry

Working Paper

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Diptarka Hait, Norman Tubman, Daniel Levine, K. Birgitta Whaley, Martin Head-Gordon

Version 2 posted 22 August 2019

1,457

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Physical Chemistry

Working Paper

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version 1 posted 22 March 2018

841

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Organic Chemistry

Working Paper

Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

Saman Naghibi, Ali K. Ismael, Andrea Vezzoli, Mohsin K. Al-Khaykanee, Xijia Zheng, Iain Grace, Donald Bethell, Simon Higgins, Colin Lambert, Richard Nichols

Version 1 posted 05 February 2019

688

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Theoretical and Computational Chemistry

Working Paper

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill

Version 1 posted 05 March 2020

1,785

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4

Citations

Refine Search

151 results in quantum chemistry in Keywords: quantum chemistry

The Geometry of the Catalytic Active Site in [FeFe]-Hydrogenases is Determined by Hydrogen Bonding and Proton Transfer

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

A linear-scaling method for non-covalent interactions

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

151 results in Keywords: quantum chemistry