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Chemical Education

Working Paper

Do we Know the Chemical Bond?

Sebastian Kozuch

Version 1 posted 03 July 2024

501

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Theoretical and Computational Chemistry

Working Paper

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Yuan Chen, Mahmut Okyay, Bryan Wong

Version 1 posted 17 May 2024

96

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Energy

Working Paper

Digital Twin for Chemical Sciences (DTCS): A Blueprint for Digitizing Chemical Characterization

Jin Qian, Asmita Jana, Siddarth Menon, Andrew Bogdan, Rebecca Hamlyn, Johannes Mahl, Ethan J. Crumlin

Version 1 posted 24 July 2024

235

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Theoretical and Computational Chemistry

Working Paper

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Chenru Duan, Fang Liu, Aditya Nandy, Heather Kulik

Version 1 posted 13 April 2020

955

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Physical Chemistry

Working Paper

Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons

xinli song, Josene Toldo, Carlos E. V. de Moura, Ying Tang, Bing Zhang, Mario Barbatti

Version 2 posted 14 August 2020

639

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Theoretical and Computational Chemistry

Working Paper

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferte, Julien Paquier, Barthelemy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Gregoire David, Jean-Paul Malrieu, Mickael Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama

Version 3 posted 24 April 2019

1,462

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Theoretical and Computational Chemistry

Working Paper

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Evan Spotte-Smith, Thea Petrocelli, Hetal Patel, Samuel Blau, Kristin Persson

Version 3 posted 21 November 2022

1,166

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Physical Chemistry

Working Paper

Photoelectron spectroscopy of cryogenically cooled NiO2¯ via slow photoelectron velocity-map imaging

Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Lan Cheng, Daniel Neumark

Version 2 posted 30 May 2022

233

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Physical Chemistry

Working Paper

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 1 posted 02 September 2020

448

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Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Chenghan Li, Gregory A. Voth

Version 2 posted 04 January 2022

684

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21 results in Theoretical Chemistry in Keywords: Theoretical Chemistry

Do we Know the Chemical Bond?

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Digital Twin for Chemical Sciences (DTCS): A Blueprint for Digitizing Chemical Characterization

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases

Photoelectron spectroscopy of cryogenically cooled NiO2¯ via slow photoelectron velocity-map imaging

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

21 results in Keywords: Theoretical Chemistry