Fang Liu

Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 24

Top Venues

The journal of physical chemistry letters

The Journal of chemical physics

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Emory University

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Emory University Aug 01 2020

United States

Assistant Professor :: Chemistry

Massachusetts Institute of Technology Oct 01 2017 - Jul 31 2020

United States

Postdoctoral Scholar :: Department of Chemical Engineering

Publications

Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu
Δ-Machine learning for quantum chemistry prediction of solution-phase molecular properties at the ground and excited states. Physical chemistry chemical physics : PCCP (2023)
Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu
Δ-Machine learning for quantum chemistry prediction of solution-phase molecular properties at the ground and excited states. Physical chemistry chemical physics : PCCP 25 (19) (2023)
Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu
Δ-Machine learning for quantum chemistry prediction of solution-phase molecular properties at the ground and excited states. Physical chemistry chemical physics : PCCP 25 (19) (2023)
Eugen Hruska, Ariel Gale, Xiao Huang, Fang Liu
AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules. The Journal of chemical physics 156 (12) (2022)
Eugen Hruska, Ariel Gale, Fang Liu
Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models. Journal of chemical theory and computation 18 (2) (2022)
Fangning Ren, Fang Liu
Impacts of polarizable continuum models on the SCF convergence and DFT delocalization error of large molecules. The Journal of chemical physics 157 (18) (2022)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery. The journal of physical chemistry letters 12 (19) (2021)
Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick, Jiyoung Lee, Asem Alenaizan, Taylor A Barnes, Carlos H Borca, Roberto Di Remigio, David L Dotson, Sebastian Ehlert, Alexander G Heide, Michael F Herbst, Jan Hermann, Colton B Hicks, Joshua T Horton, Adrian G Hurtado, Peter Kraus, Holger Kruse, Sebastian J R Lee, Jonathon P Misiewicz, Levi N Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B Schriber, Andrew C Simmonett, Johannes Steinmetzer, Jeffrey R Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D Chodera, Andreas Dreuw, Heather J Kulik, Fang Liu, Todd J Martinez, Devin A Matthews, Henry F Schaefer, Jiřı Šponer, Justin M Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A King, John F Stanton, Mark S Gordon, Theresa L Windus, C David Sherrill, Lori A Burns
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of chemical physics 155 (20) (2021)
Chenru Duan, Shuxin Chen, Michael G Taylor, Fang Liu, Heather J Kulik
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. Chemical science 12 (39) (2021)
Jon Paul Janet, Chenru Duan, Aditya Nandy, Fang Liu, Heather J Kulik
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design. Accounts of chemical research 54 (3) (2021)
Aditya Nandy, Chenru Duan, Michael G Taylor, Fang Liu, Adam H Steeves, Heather J Kulik
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning. Chemical reviews 121 (16) (2021)
Ariel Gale, Eugen Hruska, Fang Liu
Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model. The Journal of chemical physics 154 (24) (2021)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost. The journal of physical chemistry letters 11 (16) (2020)
Fang Liu, Chenru Duan, Heather J Kulik
Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening. The journal of physical chemistry letters 11 (19) (2020)
Chenru Duan, Fang Liu, Aditya Nandy, Heather J Kulik
Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-Off in Multireference Diagnostics. Journal of chemical theory and computation 16 (7) (2020)
Jimmy K Yu, Ruibin Liang, Fang Liu, Todd J Martinez
First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin. Journal of the American Chemical Society 141 (45) (2019)
Chenru Duan, Jon Paul Janet, Fang Liu, Aditya Nandy, Heather J Kulik
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. Journal of chemical theory and computation 15 (4) (2019)
Ruibin Liang, Fang Liu, Todd J Martinez
Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2. The journal of physical chemistry letters 10 (11) (2019)
Jon Paul Janet, Fang Liu, Aditya Nandy, Chenru Duan, Tzuhsiung Yang, Sean Lin, Heather J Kulik
Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry. Inorganic chemistry 58 (16) (2019)
Fang Liu, Heather J Kulik
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry. Journal of chemical theory and computation 16 (1) (2019)
Zhongyue J Yang, Fang Liu, Adam H Steeves, Heather J Kulik
Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases. The journal of physical chemistry letters 10 (13) (2019)
Michael Filatov, Fang Liu, Todd J Martinez
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism. The Journal of chemical physics 147 (3) (2018)
Margaux M Pinney, Aditya Natarajan, Filip Yabukarski, David M Sanchez, Fang Liu, Ruibin Liang, Tzanko Doukov, Jason P Schwans, Todd J Martinez, Daniel Herschlag
Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein. Journal of the American Chemical Society 140 (31) (2018)
Shibdas Banerjee, Fang Liu, David M Sanchez, Todd J Martinez, Richard N Zare
Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways. Journal of the American Chemical Society 139 (41) (2017)

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Publication Activity (10 Years)

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Fang Liu