DongXia Ma
DongXia Ma
Max-Planck-Institute FKF
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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
Multiconfiguration pair-density functional theory
G Li Manni, RK Carlson, S Luo, D Ma, J Olsen, DG Truhlar, L Gagliardi
Journal of chemical theory and computation 10 (9), 3669-3680, 2014
The generalized active space concept in multiconfigurational self-consistent field methods
D Ma, G Li Manni, L Gagliardi
The Journal of chemical physics 135 (4), 044128, 2011
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
G Li Manni, D Ma, F Aquilante, J Olsen, L Gagliardi
Journal of chemical theory and computation 9 (8), 3375-3384, 2013
An efficient calculation of the energy levels of the carbon group
N Zheng, D Ma, R Yang, T Zhou, T Wang, S Han
The Journal of Chemical Physics 113 (5), 1681-1687, 2000
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
KD Vogiatzis, D Ma, J Olsen, L Gagliardi, WA De Jong
The Journal of chemical physics 147 (18), 184111, 2017
Weakest bound electron potential model theory
NW Zheng, T Wang, DX Ma, T Zhou, J Fan
International journal of quantum chemistry 98 (3), 281-290, 2004
Diabatization based on the dipole and quadrupole: The DQ method
CE Hoyer, X Xu, D Ma, L Gagliardi, DG Truhlar
The Journal of chemical physics 141 (11), 114104, 2014
Bohr model and dimensional scaling analysis of atoms and molecules
A Svidzinsky, G Chen, S Chin, M Kim, D Ma, R Murawski, A Sergeev, ...
International Reviews in Physical Chemistry 27 (4), 665-723, 2008
Transition probabilities for Be I, Be II, Mg I, and Mg II
NW Zheng, T Wang, RY Yang, T Zhou, DX Ma, YG Wu, HT Xu
Atomic Data and Nuclear Data Tables 79 (1), 109-141, 2001
Analysis of the bound odd-parity spectrum of krypton by weakest bound electron potential model theory
NW Zheng, T Zhou, R Yang, T Wang, D Ma
Chemical Physics 258 (1), 37-46, 2000
Transition probability of lithium atom and lithiumlike ions with weakest bound electron wave functions and coupled equations
NW Zheng, YJ Sun, T Wang, DX Ma, Y Zhang, W Su
International Journal of Quantum Chemistry 76 (1), 51-61, 2000
Second-order perturbation theory for generalized active space self-consistent-field wave functions
D Ma, G Li Manni, J Olsen, L Gagliardi
Journal of chemical theory and computation 12 (7), 3208-3213, 2016
Systematic expansion of active spaces beyond the CASSCF limit: A GASSCF/SplitGAS benchmark study
KD Vogiatzis, G Li Manni, SJ Stoneburner, D Ma, L Gagliardi
Journal of chemical theory and computation 11 (7), 3010-3021, 2015
Hopping transport and rectifying behavior in long donor–acceptor molecular wires
L Luo, L Balhorn, B Vlaisavljevich, D Ma, L Gagliardi, CD Frisbie
The Journal of Physical Chemistry C 118 (46), 26485-26497, 2014
Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2
X Wang, L Andrews, D Ma, L Gagliardi, AP Gonçalves, CCL Pereira, ...
The Journal of chemical physics 134 (24), 244313, 2011
Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals)
M Abe, H Furunaga, D Ma, L Gagliardi, GJ Bodwell
The Journal of organic chemistry 77 (17), 7612-7619, 2012
Calculation of the transition probability for C (I–IV)
N Zheng, T Wang, D Ma, T Zhou
JOSA B 18 (10), 1395-1409, 2001
Calculation of heats of formation for Zn complexes: comparison of density functional theory, second order perturbation theory, coupled-cluster and complete active space methods
MN Weaver, KM Merz Jr, D Ma, HJ Kim, L Gagliardi
Journal of chemical theory and computation 9 (12), 5277-5285, 2013
Theoretical study of transition probability for oxygen atom and ions
NW Zheng, T Wang, T Zhou, DX Ma
Journal of the Physical Society of Japan 71 (7), 1672-1675, 2002
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