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Yihan Shao
Yihan Shao
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Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Phys. Chem. Chem. Phys. 8 (27), 3172-3191, 2006
28732006
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
26342015
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ...
Journal of Computational Chemistry 21 (16), 1532-1548, 2000
6672000
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
Y Shao, M Head-Gordon, AI Krylov
The Journal of chemical physics 118 (11), 4807-4818, 2003
6202003
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), 084801, 2021
2322021
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), 204103, 2012
2032012
Accelerating Resolution-of-the-Identity Second-Order Møller− Plesset Quantum Chemistry Calculations with Graphical Processing Units
L Vogt, R Olivares-Amaya, S Kermes, Y Shao, C Amador-Bedolla, ...
The Journal of Physical Chemistry A 112 (10), 2049-2057, 2008
1632008
An improved algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory: Application to alanine tetrapeptide …
RA Distasio Jr, RP Steele, YM Rhee, Y Shao, M Head‐Gordon
Journal of Computational Chemistry 28 (5), 839-856, 2007
1502007
General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods …
E Epifanovsky, D Zuev, X Feng, K Khistyaev, Y Shao, AI Krylov
The Journal of chemical physics 139 (13), 134105, 2013
1222013
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
D Zuev, TC Jagau, KB Bravaya, E Epifanovsky, Y Shao, E Sundstrom, ...
The Journal of chemical physics 141 (2), 024102, 2014
1182014
Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
RP Steele, RA DiStasio Jr, Y Shao, J Kong, M Head-Gordon
The Journal of chemical physics 125 (7), 074108, 2006
1122006
Improved Fermi operator expansion methods for fast electronic structure calculations
WZ Liang, C Saravanan, Y Shao, R Baer, AT Bell, M Head-Gordon
The Journal of chemical physics 119 (8), 4117-4125, 2003
992003
Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G*/AMBER potential
M Freindorf, Y Shao, TR Furlani, J Kong
Journal of computational chemistry 26 (12), 1270-1278, 2005
982005
Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed precision matrix multiplication library
R Olivares-Amaya, MA Watson, RG Edgar, L Vogt, Y Shao, ...
Journal of chemical theory and computation 6 (1), 135-144, 2010
952010
Efficient evaluation of the Coulomb force in density-functional theory calculations
Y Shao, CA White, M Head-Gordon
The Journal of Chemical Physics 114 (15), 6572-6577, 2001
872001
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
842016
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
812016
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
S Fatehi, E Alguire, Y Shao, JE Subotnik
The Journal of chemical physics 135 (23), 234105, 2011
802011
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
782016
Fast evaluation of scaled opposite spin second‐order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity
Y Jung, Y Shao, M Head‐Gordon
Journal of computational chemistry 28 (12), 1953-1964, 2007
782007
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