Artikler med krav om offentlig adgang - Yihan ShaoFå flere oplysninger
Ikke tilgængelige nogen steder: 2
A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation
F Liu, Z Gan, Y Shao, CP Hsu, A Dreuw, M Head-Gordon, BT Miller, ...
Molecular Physics 108 (19-20), 2791-2800, 2010
Krav: US National Institutes of Health
How Accurate Are QM/MM Models?
J Ho, H Yu, Y Shao, M Taylor, J Chen
The Journal of Physical Chemistry A, 2024
Krav: Australian Research Council
Tilgængelige et sted: 108
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Krav: US Department of Energy, US National Institutes of Health
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Krav: US National Science Foundation, US Department of Energy, US Department of …
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
YA Bernard, Y Shao, AI Krylov
The Journal of chemical physics 136 (20), 2012
Krav: Swiss National Science Foundation
Oxalate-curcumin–based probe for micro-and macroimaging of reactive oxygen species in Alzheimer’s disease
J Yang, X Zhang, P Yuan, J Yang, Y Xu, J Grutzendler, Y Shao, A Moore, ...
Proceedings of the National Academy of Sciences 114 (47), 12384-12389, 2017
Krav: US National Institutes of Health
Benchmarking the performance of time-dependent density functional theory methods on biochromophores
Y Shao, Y Mei, D Sundholm, VRI Kaila
Journal of chemical theory and computation 16 (1), 587-600, 2019
Krav: US Department of Energy, US National Institutes of Health, Academy of Finland
Extension of the effective fragment potential method to macromolecules
PK Gurunathan, A Acharya, D Ghosh, D Kosenkov, I Kaliman, Y Shao, ...
The Journal of Physical Chemistry B 120 (27), 6562-6574, 2016
Krav: US National Science Foundation, Council of Scientific and Industrial …
Machine-learning-assisted free energy simulation of solution-phase and enzyme reactions
X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ...
Journal of chemical theory and computation 17 (9), 5745-5758, 2021
Krav: US National Institutes of Health, National Natural Science Foundation of China
Advanced potential energy surfaces for molecular simulation
A Albaugh, HA Boateng, RT Bradshaw, ON Demerdash, J Dziedzic, ...
The Journal of Physical Chemistry B 120 (37), 9811-9832, 2016
Krav: US National Science Foundation, US Department of Energy, US National …
Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics
X Jia, M Wang, Y Shao, G Konig, BR Brooks, JZH Zhang, Y Mei
Journal of chemical theory and computation 12 (2), 499-511, 2016
Krav: National Natural Science Foundation of China
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis
Y Mao, M Head-Gordon, Y Shao
Chemical science 9 (45), 8598-8607, 2018
Krav: US National Science Foundation, US Department of Energy
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
J Dziedzic, Y Mao, Y Shao, J Ponder, T Head-Gordon, M Head-Gordon, ...
The Journal of Chemical Physics 145 (12), 2016
Krav: US National Science Foundation, UK Engineering and Physical Sciences …
Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit
HL Woodcock, W Zheng, A Ghysels, Y Shao, J Kong, BR Brooks
The Journal of chemical physics 129 (21), 2008
Krav: US National Institutes of Health, Research Foundation (Flanders)
Turn-on chemiluminescence probes and dual-amplification of signal for detection of amyloid beta species in vivo
J Yang, W Yin, R Van, K Yin, P Wang, C Zheng, B Zhu, K Ran, C Zhang, ...
Nature communications 11 (1), 4052, 2020
Krav: US National Institutes of Health
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. Weighted thermodynamics …
P Li, X Jia, X Pan, Y Shao, Y Mei
Journal of chemical theory and computation 14 (11), 5583-5596, 2018
Krav: US Department of Energy, National Natural Science Foundation of China
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions
Y Mei, AC Simmonett, FC Pickard IV, RA DiStasio Jr, BR Brooks, Y Shao
The Journal of Physical Chemistry A 119 (22), 5865-5882, 2015
Krav: US Department of Energy, US National Institutes of Health, National Natural …
Effective fragment potential method in Q‐CHEM: A guide for users and developers
D Ghosh, D Kosenkov, V Vanovschi, J Flick, I Kaliman, Y Shao, ...
Journal of computational chemistry 34 (12), 1060-1070, 2013
Krav: US National Institutes of Health
Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis
J Yang, Q Ou, Z Pei, H Wang, B Weng, Z Shuai, K Mullen, Y Shao
The Journal of chemical physics 155 (6), 2021
Krav: US National Institutes of Health, National Natural Science Foundation of China
Boramino acid as a marker for amino acid transporters
Z Liu, H Chen, K Chen, Y Shao, DO Kiesewetter, G Niu, X Chen
Science advances 1 (8), e1500694, 2015
Krav: US National Institutes of Health
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