Yihan Shao
Yihan Shao
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Cited by
Cited by
Year
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
25912006
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
17172015
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
6472000
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
4932003
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
1492008
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
1412012
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
1312007
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
1082006
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
922003
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
882010
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
852005
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
842013
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
842001
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
792014
Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives
AMC Cristian, Y Shao, AI Krylov
The Journal of Physical Chemistry A 108 (31), 6581-6588, 2004
712004
Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations
Y Shao, C Saravanan, M Head-Gordon, CA White
The Journal of chemical physics 118 (14), 6144-6151, 2003
712003
Sparse matrix multiplications for linear scaling electronic structure calculations in an atom‐centered basis set using multiatom blocks
C Saravanan, Y Shao, R Baer, PN Ross, M Head–Gordon
Journal of computational chemistry 24 (5), 618-622, 2003
672003
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
622016
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
622007
An improved J matrix engine for density functional theory calculations
Y Shao, M Head-Gordon
Chemical Physics Letters 323 (5-6), 425-433, 2000
622000
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Articles 1–20