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Theoretical and Computational Chemistry

Working Paper

Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identi cation of Small Molecule Solution-Phase Reactions

Hung Le, Sushant Kumar, Nathan May, Ernesto Martinez-Baez, Ravishankar Sundararaman, Bala Krishnamoorthy, Aurora Clark

Version 1 posted 21 September 2021

239

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Inorganic Chemistry

Working Paper

Exploration of glassy state in Prussian blue analogues

Nattapol Ma, Ryo Ohtani, Hung M. Le, Ryuta Ishikawa, Satoshi Kawata, Sareeya Bureekaew, Soracha Kosasang, Yoshiyuki Kawazoe, Koji Ohara, Satoshi Horike

Version 1 posted 01 December 2021

575

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Biological and Medicinal Chemistry

Working Paper

Assessing Potential Inhibitors for SARS-CoV-2 Main Protease from Available Drugs using Free Energy Perturbation Simulations

Son Tung Ngo, Hung Minh Nguyen, Le Thi Thuy Huong, Pham Minh Quan, Vi Khanh Truong, Nguyen Thanh Tung, Van Vu

Version 2 posted 21 October 2020

678

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Theoretical and Computational Chemistry

Working Paper

Electron Delocalization in Single-Layer Phthalocyanine-Based Covalent Organic Frameworks: A First Principle Study

Hung Pham, Dong Q. Le, Nguyen-Nguyen Pham-Tran, Yoshiyuki Kawazoe, Duc Nguyen-Manh

Version 1 posted 01 July 2019

456

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Organic Chemistry

Working Paper

Ensemble Effects of Explicit Solvation on Allylic Oxidation

Hung Le, Mariano Guagliardo, Anne Gorden, Aurora Clark

Version 2 posted 09 March 2021

338

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Biological and Medicinal Chemistry

Working Paper

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

Son Tung Ngo, Ngoc Quynh Anh Pham, Ly Le, Duc-Hung Pham, Van Vu

Version 2 posted 02 June 2020

1,466

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Theoretical and Computational Chemistry

Working Paper

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

Hieu Huynh, Khanh Le, Linh Vu, Trang Nguyen, Matthew Holcomb, Stefano Forli, Hung Phan

Version 2 posted 01 February 2024

231

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7 results in Hung Le in Authors: Hung Le

Behavior of Linear and Nonlinear Dimensionality Reduction for Collective Variable Identi cation of Small Molecule Solution-Phase Reactions

Exploration of glassy state in Prussian blue analogues

Assessing Potential Inhibitors for SARS-CoV-2 Main Protease from Available Drugs using Free Energy Perturbation Simulations

Electron Delocalization in Single-Layer Phthalocyanine-Based Covalent Organic Frameworks: A First Principle Study

Ensemble Effects of Explicit Solvation on Allylic Oxidation

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

Synergy of Machine Learning and Density Functional Theory Calculations for Predicting Experimental Lewis Base Affinity and Lewis Polybase Binding Atoms

7 results in Authors: Hung Le