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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

937

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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

611

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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

383

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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

1,429

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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

900

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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

606

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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

1,641

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Theoretical and Computational Chemistry

Working Paper

The Matter Simulation (R)evolution

Alan Aspuru-Guzik, Roland Lindh, Markus Reiher

Version 1 posted 21 November 2017

1,632

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Theoretical and Computational Chemistry

Working Paper

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu, Bryan Wong

Version 1 posted 12 September 2022

195

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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

345

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18 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

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

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

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

Data-Driven Approaches Can Overcome Limitations in Multireference Diagnostics

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

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

The Matter Simulation (R)evolution

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

How Many Electrons Holds a Molecular Electride?

18 results in Keywords: theoretical chemistry