Fang Liu
Title
Cited by
Cited by
Year
Discovering chemistry with an ab initio nanoreactor
LP Wang, A Titov, R McGibbon, F Liu, VS Pande, TJ Martínez
Nature chemistry 6 (12), 1044-1048, 2014
2032014
Quantum chemistry for solvated molecules on graphical processing units using polarizable continuum models
F Liu, N Luehr, HJ Kulik, TJ Martínez
Journal of chemical theory and computation 11 (7), 3131-3144, 2015
612015
An ab initio exciton model including charge-transfer excited states
X Li, RM Parrish, F Liu, SIL Kokkila Schumacher, TJ Martínez
Journal of chemical theory and computation 13 (8), 3493-3504, 2017
562017
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
M Filatov, F Liu, TJ Martínez
The Journal of chemical physics 147 (3), 034113, 2017
452017
Learning from failure: predicting electronic structure calculation outcomes with machine learning models
C Duan, JP Janet, F Liu, A Nandy, HJ Kulik
Journal of chemical theory and computation 15 (4), 2331-2345, 2019
392019
Designing in the face of uncertainty: Exploiting electronic structure and machine learning models for discovery in inorganic chemistry
JP Janet, F Liu, A Nandy, C Duan, T Yang, S Lin, HJ Kulik
Inorganic Chemistry 58 (16), 10592-10606, 2019
352019
Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs
M Filatov, F Liu, KS Kim, TJ Martínez
The Journal of chemical physics 145 (24), 244104, 2016
192016
Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein
M Pinney, A Natarajan, F Yabukarski, DM Sanchez, F Liu, R Liang, ...
J. Am. Chem. Soc, 2018
182018
First-principles characterization of the elusive i fluorescent state and the structural evolution of retinal protonated schiff base in bacteriorhodopsin
JK Yu, R Liang, F Liu, TJ Martínez
Journal of the American Chemical Society 141 (45), 18193-18203, 2019
172019
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models
F Liu, DM Sanchez, HJ Kulik, TJ Martínez
International Journal of Quantum Chemistry 119 (1), e25760, 2019
172019
Nonadiabatic photodynamics of retinal protonated schiff base in channelrhodopsin 2
R Liang, F Liu, TJ Martínez
The journal of physical chemistry letters 10 (11), 2862-2868, 2019
132019
Ab Initio screening approach for the discovery of lignin polymer breaking pathways
BD Mar, HW Qi, F Liu, HJ Kulik
The Journal of Physical Chemistry A 119 (24), 6551-6562, 2015
132015
Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
F Liu, T Yang, J Yang, E Xu, A Bajaj, HJ Kulik
Frontiers in Chemistry 7, 219, 2019
102019
Pomeranz-Fritsch Synthesis of Isoquinoline: Gas-Phase Collisional Activation Opens Additional Reaction Pathways
S Banerjee, F Liu, DM Sanchez, TJ Martínez, RN Zare
J. Am. Chem. Soc 139 (41), 14352–14355, 2017
92017
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science, e1494, 2020
82020
Analytical Derivatives of the Individual State Energies in Ensemble Density Functional Theory Method: II. Implementation on Graphical Processing Units (GPUs)
F Liu, M Filatov, TJ Martinez
ChemRxiv preprint chemrxiv.79856, 2019
82019
Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost
C Duan, F Liu, A Nandy, HJ Kulik
The Journal of Physical Chemistry Letters 11 (16), 6640-6648, 2020
72020
Ab initio exact diagonalization simulation of the Nagaoka transition in quantum dots
Y Wang, JP Dehollain, F Liu, U Mukhopadhyay, MS Rudner, ...
Physical Review B 100 (15), 155133, 2019
72019
Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics
C Duan, F Liu, A Nandy, HJ Kulik
Journal of Chemical Theory and Computation 16 (7), 4373-4387, 2020
62020
Impact of Approximate DFT Density Delocalization Error on Potential Energy Surfaces in Transition Metal Chemistry
F Liu, HJ Kulik
Journal of Chemical Theory and Computation 16 (1), 264-277, 2020
62020
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Articles 1–20