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 |
|
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