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Theoretical and Computational Chemistry

Working Paper

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 3 posted 15 July 2020

999

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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

647

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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

1,469

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Physical Chemistry

Working Paper

Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

Fredy W. Aquino, Ravindra Shinde, Bryan Wong

Version 2 posted 31 January 2020

669

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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

969

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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

465

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Theoretical and Computational Chemistry

Working Paper

How Many Electrons Holds a Molecular Electride?

Sebastian Sitkiewicz, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito

Version 1 posted 29 March 2021

399

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Organic Chemistry

Working Paper

Study of Chemical Similarity Between Molecules Through a Comparative Method of Standard Thermodynamic Properties

Tetsafe De Angeli

Version 5 posted 19 June 2019

1,696

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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

703

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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

127

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Refine Search

22 results in Theoretical Chemistry in Keywords: Theoretical Chemistry

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

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

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

Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

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

How Many Electrons Holds a Molecular Electride?

Study of Chemical Similarity Between Molecules Through a Comparative Method of Standard Thermodynamic Properties

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

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

22 results in Keywords: Theoretical Chemistry