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Qianli Ma
Qianli Ma
Adresse e-mail validée de theochem.uni-stuttgart.de
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The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of chemical physics 152 (14), 2020
7052020
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Q Ma, HJ Werner
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (6), e1371, 2018
1652018
Scalable electron correlation methods. 3. Efficient and accurate parallel local coupled cluster with pair natural orbitals (PNO-LCCSD)
M Schwilk, Q Ma, C Köppl, HJ Werner
Journal of Chemical Theory and Computation 13 (8), 3650-3675, 2017
1482017
Scalable electron correlation methods. 4. Parallel explicitly correlated local coupled cluster with pair natural orbitals (PNO-LCCSD-F12)
Q Ma, M Schwilk, C Köppl, HJ Werner
Journal of chemical theory and computation 13 (10), 4871-4896, 2017
1022017
Scalable electron correlation methods. 5. Parallel perturbative triples correction for explicitly correlated local coupled cluster with pair natural orbitals
Q Ma, HJ Werner
Journal of Chemical Theory and Computation 14 (1), 198-215, 2018
912018
Scalable electron correlation methods. 2. Parallel PNO-LMP2-F12 with near linear scaling in the molecular size
Q Ma, HJ Werner
Journal of Chemical Theory and Computation 11 (11), 5291-5304, 2015
772015
Kinetic model of atomic and molecular emissions in laser-induced breakdown spectroscopy of organic compounds
Q Ma, PJ Dagdigian
Analytical and bioanalytical chemistry 400, 3193-3205, 2011
612011
Accurate intermolecular interaction energies using explicitly correlated local coupled cluster methods [PNO-LCCSD (T)-F12]
Q Ma, HJ Werner
Journal of Chemical Theory and Computation 15 (2), 1044-1052, 2019
442019
Rotationally inelastic scattering of OH by molecular hydrogen: Theory and experiment
HC Schewe, Q Ma, N Vanhaecke, X Wang, J Kłos, MH Alexander, ...
The Journal of chemical physics 142 (20), 2015
432015
Resonances in rotationally inelastic scattering of NH3 and ND3 with H2
Q Ma, A Van der Avoird, J Loreau, MH Alexander, SYT van de Meerakker, ...
The Journal of Chemical Physics 143 (4), 2015
402015
The interaction of OH (X2Π) with H2: Ab initio potential energy surfaces and bound states
Q Ma, J Kłos, MH Alexander, A van der Avoird, PJ Dagdigian
The Journal of Chemical Physics 141 (17), 2014
332014
Resonances in rotationally inelastic scattering of OH (X2Π) with helium and neon
KB Gubbels, Q Ma, MH Alexander, PJ Dagdigian, D Tanis, ...
The Journal of Chemical Physics 136 (14), 2012
292012
The interaction of NO (X2Π) with H2: Ab initio potential energy surfaces and bound states
J Kłos, Q Ma, MH Alexander, PJ Dagdigian
The Journal of chemical physics 146 (11), 2017
272017
Scalable electron correlation methods. 8. Explicitly correlated open-shell coupled-cluster with pair natural orbitals PNO-RCCSD (t)-F12 and PNO-UCCSD (t)-F12
Q Ma, HJ Werner
Journal of Chemical Theory and Computation 17 (2), 902-926, 2021
262021
Rotationally inelastic scattering of ND3 with H2 as a probe of the intermolecular potential energy surface
O Tkáč, AK Saha, J Loreau, Q Ma, PJ Dagdigian, DH Parker, ...
Molecular Physics 113 (24), 3925-3933, 2015
262015
Scalable electron correlation methods. 7. Local open-shell coupled-cluster methods using pair natural orbitals: PNO-RCCSD and PNO-UCCSD
Q Ma, HJ Werner
Journal of Chemical Theory and Computation 16 (5), 3135-3151, 2020
252020
Differential and integral cross sections for the rotationally inelastic scattering of methyl radicals with H2 and D2
O Tkáč, Q Ma, CA Rusher, SJ Greaves, AJ Orr-Ewing, PJ Dagdigian
The Journal of Chemical Physics 140 (20), 2014
232014
Rotationally inelastic scattering of CD 3 and CH 3 with He: comparison of velocity map-imaging data with quantum scattering calculations
O Tkáč, AG Sage, SJ Greaves, AJ Orr-Ewing, PJ Dagdigian, Q Ma, ...
Chemical Science 4 (11), 4199-4211, 2013
232013
Rotationally inelastic scattering of methyl radicals with Ar and N2
O Tkáč, Q Ma, M Stei, AJ Orr-Ewing, PJ Dagdigian
The Journal of chemical physics 142 (1), 2015
202015
Theoretical study of the vibrational relaxation of the methyl radical in collisions with helium
Q Ma, PJ Dagdigian, MH Alexander
The Journal of Chemical Physics 138 (10), 2013
192013
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