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Fang Liu
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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
3622014
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 11 (2), e1494, 2021
2042021
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning
A Nandy, C Duan, MG Taylor, F Liu, AH Steeves, HJ Kulik
Chemical Reviews 121 (16), 9927-10000, 2021
1392021
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
1082015
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
932019
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
932017
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
782019
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), 2017
612017
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
462019
Navigating transition-metal chemical space: Artificial intelligence for first-principles design
JP Janet, C Duan, A Nandy, F Liu, HJ Kulik
Accounts of Chemical Research 54 (3), 532-545, 2021
452021
Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening
F Liu, C Duan, A Nandy, HJ Kulik
J. Phys. Chem. Lett. 11 (19), 8067–8076, 2020
452020
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
432019
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
392019
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
382018
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
362020
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
322020
Putting density functional theory to the test in machine-learning-accelerated materials discovery
C Duan, F Liu, A Nandy, HJ Kulik
The Journal of Physical Chemistry Letters 12 (19), 4628-4637, 2021
312021
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
292019
Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of chemical physics 155 (20), 2021
262021
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), 2016
262016
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Artiklar 1–20