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Theoretical and Computational Chemistry

Working Paper

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Nitai Sylvetsky

Version 1 posted 03 April 2020

677

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Physical Chemistry

Working Paper

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

Samer Gozem, Robert Seidel, Uwe Hergenhahn, Evgeny Lugovoy, Bernd Abel, Bernd Winter, Anna I. Krylov, Stephen E. Bradforth

Version 2 posted 20 May 2020

937

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Theoretical and Computational Chemistry

Working Paper

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

Version 1 posted 15 September 2020

421

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Physical Chemistry

Working Paper

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

Tulin Okbinoglu, Pierre Kennepohl

Version 1 posted 10 November 2020

710

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1

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Theoretical and Computational Chemistry

Working Paper

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Pavel Pokhilko, Evgeny Epifanovsky, Anna I. Krylov

Version 1 posted 09 April 2018

645

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Theoretical and Computational Chemistry

Working Paper

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen

Version 2 posted 17 August 2023

820

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Theoretical and Computational Chemistry

Working Paper

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

Ethan F. Bull-Vulpe, Marc Riera, Sigbjørn L. Bore, Francesco Paesani

Version 1 posted 22 June 2022

363

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Theoretical and Computational Chemistry

Working Paper

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

Vinícius Wilian Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward Hohenstein, Todd Martínez

Version 1 posted 18 October 2022

522

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Energy

Working Paper

Bipolar doping and thermoelectric properties of Zintl arsenide Eu5In2As6

Naoki Tomitaka, Yosuke Goto, Kota Morino, Kazuhisa Hoshi, Yuki Nakahira, Hiroaki Ito, Akira Miura, Hidetomo Usui, Yoshikazu Mizuguchi

Version 1 posted 12 November 2021

298

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Theoretical and Computational Chemistry

Working Paper

Linearized Pair-Density Functional Theory

Matthew Hennefarth, Matthew Hermes, Donald Truhlar, Laura Gagliardi

Version 1 posted 20 February 2023

399

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Refine Search

103 results in Electronic structure in Keywords: Electronic structure

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

The Nature of S-N Bonding in Sulfonamides and Related Compounds: Insights into π-Bonding Contributions from Sulfur K-Edge XAS

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

Bipolar doping and thermoelectric properties of Zintl arsenide Eu5In2As6

Linearized Pair-Density Functional Theory

103 results in Keywords: Electronic structure