☰

Fang Liu - Publications

Affiliations: 
2020- Chemistry Emory University, Atlanta, GA 
Area:
theoretical chemistry, computational chemistry
Website:
https://flgroup.emorychem.science/
Tree Info Similar researchers PubMed Report error

30 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Hruska E, Gale A, Liu F. Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models. Journal of Chemical Theory and Computation. PMID 34991320 DOI: 10.1021/acs.jctc.1c01040  0.765
2021 Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, ... ... Liu F, et al. 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: 204801. PMID 34852489 DOI: 10.1063/5.0059356  0.771
2021 Duan C, Chen S, Taylor MG, Liu F, Kulik HJ. Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles. Chemical Science. 12: 13021-13036. PMID 34745533 DOI: 10.1039/d1sc03701c  0.826
2021 Nandy A, Duan C, Taylor MG, Liu F, Steeves AH, Kulik HJ. Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning. Chemical Reviews. PMID 34260198 DOI: 10.1021/acs.chemrev.1c00347  0.797
2021 Gale A, Hruska E, Liu F. Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model. The Journal of Chemical Physics. 154: 244103. PMID 34241353 DOI: 10.1063/5.0056480  0.749
2021 Duan C, Liu F, Nandy A, Kulik HJ. Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery. The Journal of Physical Chemistry Letters. 4628-4637. PMID 33973793 DOI: 10.1021/acs.jpclett.1c00631  0.807
2021 Liang R, Yu JK, Meisner J, Liu F, Martinez TJ. Electrostatic Control of Photoisomerization in Channelrhodopsin 2. Journal of the American Chemical Society. PMID 33794085 DOI: 10.1021/jacs.1c00058  0.589
2021 Liu F, Filatov M, Martínez TJ. Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs). The Journal of Chemical Physics. 154: 104108. PMID 33722027 DOI: 10.1063/5.0041389  0.613
2021 Klionsky DJ, Abdel-Aziz AK, Abdelfatah S, Abdellatif M, Abdoli A, Abel S, Abeliovich H, Abildgaard MH, Abudu YP, Acevedo-Arozena A, Adamopoulos IE, Adeli K, Adolph TE, Adornetto A, Aflaki E, ... ... Liu F, et al. Guidelines for the use and interpretation of assays for monitoring autophagy (4th edition). Autophagy. 1-382. PMID 33634751 DOI: 10.1080/15548627.2020.1797280  0.354
2021 Janet JP, Duan C, Nandy A, Liu F, Kulik HJ. Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design. Accounts of Chemical Research. PMID 33480674 DOI: 10.1021/acs.accounts.0c00686  0.805
2020 Liu F, Duan C, Kulik HJ. Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening. The Journal of Physical Chemistry Letters. PMID 32864977 DOI: 10.1021/acs.jpclett.0c02288  0.814
2020 Duan C, Liu F, Nandy A, Kulik HJ. Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost. The Journal of Physical Chemistry Letters. PMID 32692570 DOI: 10.1021/acs.jpclett.0c02018  0.787
2020 Duan C, Liu F, Nandy A, Kulik HJ. Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-off in Multireference Diagnostics. Journal of Chemical Theory and Computation. PMID 32536161 DOI: 10.1021/acs.jctc.0c00358  0.795
2019 Liu F, Kulik HJ. Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry. Journal of Chemical Theory and Computation. PMID 31738545 DOI: 10.1021/acs.jctc.9b00842  0.731
2019 Yu J, Liang R, Liu F, Martínez TJ. 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. PMID 31621314 DOI: 10.1021/jacs.9b08941  0.577
2019 Yang Z, Liu F, Steeves AH, Kulik HJ. Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases. The Journal of Physical Chemistry Letters. 3779-3787. PMID 31244268 DOI: 10.1021/acs.jpclett.9b01555  0.753
2019 Liang R, Liu F, Martínez TJ. Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2. The Journal of Physical Chemistry Letters. 2862-2868. PMID 31083920 DOI: 10.1021/acs.jpclett.9b00701  0.552
2019 Liu F, Yang T, Yang J, Xu E, Bajaj A, Kulik HJ. Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis. Frontiers in Chemistry. 7: 219. PMID 31041303 DOI: 10.3389/fchem.2019.00219  0.782
2019 Bajaj A, Liu F, Kulik HJ. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT. The Journal of Chemical Physics. 150: 154115. PMID 31005112 DOI: 10.1063/1.5091563  0.774
2019 Duan C, Janet JP, Liu F, Nandy A, Kulik HJ. Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models. Journal of Chemical Theory and Computation. PMID 30860839 DOI: 10.1021/acs.jctc.9b00057  0.803
2019 Janet JP, Liu F, Nandy A, Duan C, Yang T, Lin S, Kulik HJ. Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry. Inorganic Chemistry. PMID 30834738 DOI: 10.1021/acs.inorgchem.9b00109  0.803
2018 Pinney M, Natarajan A, Yabukarski F, Sanchez DM, Liu F, Liang R, Doukov TI, Schwans JP, Martínez TJ, Herschlag D. Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein. Journal of the American Chemical Society. PMID 29990421 DOI: 10.1021/Jacs.8B01596  0.558
2017 Banerjee S, Liu F, Sanchez DM, Martínez TJ, Zare RN. Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways. Journal of the American Chemical Society. PMID 28949532 DOI: 10.1021/Jacs.7B06813  0.556
2017 Filatov M, Liu F, Martínez TJ. Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism. The Journal of Chemical Physics. 147: 034113. PMID 28734302 DOI: 10.1063/1.4994542  0.621
2017 Li X, Parrish RM, Liu F, Kokkila Schumacher SIL, Martínez TJ. An Ab Initio Exciton Model Including Charge-Transfer Excited States. Journal of Chemical Theory and Computation. PMID 28617595 DOI: 10.1021/acs.jctc.7b00171  0.584
2016 Filatov M, Liu F, Kim KS, Martínez TJ. Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs. The Journal of Chemical Physics. 145: 244104. PMID 28010071 DOI: 10.1063/1.4972174  0.616
2016 Parrish RM, Liu F, Martínez TJ. Communication: A difference density picture for the self-consistent field ansatz. The Journal of Chemical Physics. 144: 131101. PMID 27059555 DOI: 10.1063/1.4945277  0.606
2015 Liu F, Luehr N, Kulik HJ, Martínez TJ. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models. Journal of Chemical Theory and Computation. 11: 3131-3144. PMID 26575750 DOI: 10.1021/Acs.Jctc.5B00370  0.781
2015 Mar BD, Qi HW, Liu F, Kulik HJ. Ab Initio Screening Approach for the Discovery of Lignin Polymer Breaking Pathways. The Journal of Physical Chemistry. A. 119: 6551-62. PMID 26001164 DOI: 10.1021/acs.jpca.5b03503  0.771
2014 Wang LP, Titov A, McGibbon R, Liu F, Pande VS, Martínez TJ. Discovering chemistry with an ab initio nanoreactor. Nature Chemistry. 6: 1044-8. PMID 25411881 DOI: 10.1038/Nchem.2099  0.752
Show low-probability matches.