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Xintian Feng
Xintian Feng
Q-Chem Inc.
在 q-chem.com 的电子邮件经过验证
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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
30732015
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
6912021
Singlet fission in a covalently linked cofacial alkynyltetracene dimer
NV Korovina, S Das, Z Nett, X Feng, J Joy, R Haiges, AI Krylov, ...
Journal of the American Chemical Society 138 (2), 617-627, 2016
3012016
Fission of entangled spins: An electronic structure perspective
X Feng, AV Luzanov, AI Krylov
The Journal of Physical Chemistry Letters 4 (22), 3845-3852, 2013
1972013
New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states
ML Vidal, X Feng, E Epifanovsky, AI Krylov, S Coriani
Journal of Chemical Theory and Computation 15 (5), 3117-3133, 2019
1742019
Linker-dependent singlet fission in tetracene dimers
NV Korovina, J Joy, X Feng, C Feltenberger, AI Krylov, SE Bradforth, ...
Journal of the American Chemical Society 140 (32), 10179-10190, 2018
1542018
A simple kinetic model for singlet fission: a role of electronic and entropic contributions to macroscopic rates
AB Kolomeisky, X Feng, AI Krylov
The Journal of Physical Chemistry C 118 (10), 5188-5195, 2014
1462014
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), 2013
1422013
On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers
X Feng, AI Krylov
Physical Chemistry Chemical Physics 18 (11), 7751-7761, 2016
1072016
Dissecting the effect of morphology on the rates of singlet fission: Insights from theory
X Feng, AB Kolomeisky, AI Krylov
The Journal of Physical Chemistry C 118 (34), 19608-19617, 2014
942014
What we can learn from the norms of one-particle density matrices, and what we can’t: Some results for interstate properties in model singlet fission systems
S Matsika, X Feng, AV Luzanov, AI Krylov
The Journal of Physical Chemistry A 118 (51), 11943-11955, 2014
872014
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from rungs one to …
J Liang, X Feng, D Hait, M Head-Gordon
Journal of chemical theory and computation 18 (6), 3460-3473, 2022
822022
Intra-and intermolecular singlet fission in covalently linked dimers
X Feng, D Casanova, AI Krylov
The Journal of Physical Chemistry C 120 (34), 19070-19077, 2016
652016
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
AV Luzanov, D Casanova, X Feng, AI Krylov
The Journal of chemical physics 142 (22), 2015
592015
Toward understanding metal-binding specificity of porphyrin: a conceptual density functional theory study
XT Feng, JG Yu, M Lei, WH Fang, S Liu
The Journal of Physical Chemistry B 113 (40), 13381-13389, 2009
492009
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Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Chem. Commun 54, 6883-6886, 2018
422018
Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks
X Feng, E Epifanovsky, J Gauss, AI Krylov
The Journal of chemical physics 151 (1), 2019
352019
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors
J Lee, X Feng, LA Cunha, JF Gonthier, E Epifanovsky, M Head-Gordon
The Journal of Chemical Physics 155 (16), 2021
222021
Why iron? A spin-polarized conceptual density functional theory study on metal-binding specificity of porphyrin
XT Feng, JG Yu, RZ Liu, M Lei, WH Fang, FD Proft, S Liu
The Journal of Physical Chemistry A 114 (21), 6342-6349, 2010
202010
Faster exact exchange for solids via occ-RI-K: Application to combinatorially optimized range-separated hybrid functionals for simple solids with pseudopotentials near the …
J Lee, A Rettig, X Feng, E Epifanovsky, M Head-Gordon
Journal of chemical theory and computation 18 (12), 7336-7349, 2022
182022
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