Dongxia Ma

发表

Efficient excitation of Raman coherence by a gradient force

Y. Rostovtsev, Dongxia Ma, 2013 .

Multiconfiguration Pair-Density Functional Theory.

Rebecca K. Carlson, J. Olsen, D. Truhlar, 2014, Journal of chemical theory and computation.

Diabatization based on the dipole and quadrupole: the DQ method.

Chad E. Hoyer, D. Truhlar, Xuefei Xu, 2014, The Journal of chemical physics.

NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods.

George H. Booth, N. S. Blunt, Robert J. Anderson, 2020, The Journal of chemical physics.

Foundation of Multi‐Configurational Quantum Chemistry

Dongxia Ma, G. Li Manni, Werner Dobrautz, 2020 .

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

J. Olsen, W. D. de Jong, K. Vogiatzis, 2017, The Journal of chemical physics.

Approximate MCSCF optimization for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H2CO, and O3

D. Yeager, Dongxia Ma, 2008 .

Equivalent orbitals for multiconfigurational spin‐tensor electron propagator method (MCSTEP): The vertical ionization potentials of B, NO, CF, and OF

D. Yeager, Dongxia Ma, 2008 .

Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials

D. Yeager, Dongxia Ma, R. Saha, 2007 .

Theoretical calculations of transition probabilities and oscillator strengths for Ti III and Ti IV

Dongxia Ma, Tian-yi Zhang, N. Zheng, 2009 .

Calculations for Spin-allowed Transitions Between Energy Levels Above the 3s3p State in Si III

Dongxia Ma, Tian-yi Zhang, N. Zheng, 2007 .

Theoretical Study of Energy Levels and Transition Probabilities of Singly Ionized Aluminum (Al II)

Dongxia Ma, N. Zheng, Tao Wang, 2003 .

Theoretical Study of Transition Probability for Oxygen Atom and Ions.

Dongxia Ma, N. Zheng, Tao Wang, 2002 .

Calculation of the transition probability for C (i–iv)

Dongxia Ma, N. Zheng, Tao Wang, 2001 .

Transition probability of lithium atom and lithiumlike ions with weakest bound electron wave functions and coupled equations

Yi Zhang, Dongxia Ma, N. Zheng, 2000 .

Calculation of the Energy Levels to High States in Atomic Oxygen

Dongxia Ma, N. Zheng, Tao Wang, 2004 .

Weakest bound electron potential model theory

Dongxia Ma, N. Zheng, Tao Wang, 2004 .

Correction to Multiconfiguration Pair-Density Functional Theory.

Rebecca K. Carlson, J. Olsen, D. Truhlar, 2016, Journal of chemical theory and computation.

Activation of BH bonds in Ir(I) complexes supported by phosphine with carba-closo-dodecaborate and o-carborane ligand substituents: A DFT investigation

Dongxia Ma, Congjie Zhang, 2016 .

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

Giovanni Li Manni, Laura Gagliardi, Dongxia Ma, 2015, Journal of chemical theory and computation.

Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2.

A. P. Gonçalves, C. Godart, L. Gagliardi, 2011, The Journal of chemical physics.

Bohr model and dimensional scaling analysis of atoms and molecules

Moochan B. Kim, M. Scully, Goong Chen, 2008 .

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

Theoretical calculation of energy levels of Sr I

Dongxia Ma, Tian-yi Zhang, N. Zheng, 2007 .

Study on energy levels of atom neon

Dongxia Ma, Xin Lin, N. Zheng, 2003 .

Calculation of High Rydberg Levels of Atom Zn with the WBEPM Theory

Dongxia Ma, N. Zheng, Tao Zhou, 2002 .

Simple method for the precise calculation of atomic energy levels of IB elements in the periodic table

Dongxia Ma, N. Zheng, Tao Wang, 2002 .

An efficient calculation of the energy levels of the carbon group

Dongxia Ma, N. Zheng, Ruyi Yang, 2000 .

Theoretical Investigation of Promising Molecules for Obtaining Complexes with Planar Tetracoordinate Carbon

Jinxia Liang, Dongxia Ma, Congjie Zhang, 2016, ACS omega.

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

The generalized active space concept in multiconfigurational self-consistent field methods.

Giovanni Li Manni, Laura Gagliardi, Dongxia Ma, 2011, The Journal of chemical physics.

Theoretical investigation on the structures and thermodynamic properties of mixed boron-, nitrogen- and oxygen-containing three- and four-membered rings BnNmOHp (n = 0–3, m = 0–3, p = 0–3)☆

Tuoping Hu, Dongxia Ma, Jun Ren, 2010 .

Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods.

K. Merz, L. Gagliardi, Dongxia Ma, 2013, Journal of chemical theory and computation.

Analysis of the bound odd-parity spectrum of krypton by weakest bound electron potential model theory

Dongxia Ma, N. Zheng, Ruyi Yang, 2000 .

Stretch effects induced by molecular strain on weakening σ-bonds: molecular design of long-lived diradicals (biradicals).

L. Gagliardi, Dongxia Ma, G. Bodwell, 2012, The Journal of organic chemistry.

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2.

Francesco Aquilante, Giovanni Li Manni, Jeppe Olsen, 2013, Journal of chemical theory and computation.

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

Giovanni Li Manni, Jeppe Olsen, Laura Gagliardi, 2016, Journal of chemical theory and computation.

Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions.

C. Cramer, P. Miró, Bess Vlaisavljevich, 2013, Chemistry.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Hopping Transport and Rectifying Behavior in Long Donor–Acceptor Molecular Wires

C. Frisbie, Bess Vlaisavljevich, Liang Luo, 2014 .

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

K. Vogiatzis, L. Gagliardi, Dongxia Ma, 2015, Journal of chemical theory and computation.

Variational treatment on the energy of the He-sequence ground state with weakest bound electron potential model theory

Dongxia Ma, N. Zheng, Jing Fan, 2005 .

Propane CH activation by palladium complexes bearing ligands with Charge-shift bonding characteristics: A DFT study

Dongxia Ma, Congjie Zhang, 2017 .

Rational design of model Pd(ii)-catalysts for C-H activation involving ligands with charge-shift bonding characteristics.

Dongxia Ma, Xin Xu, Zhe-ning Chen, 2017, Physical chemistry chemical physics : PCCP.