COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and DynamicsCOLUMBUS─一个用于计算基态和激发态（包括自旋-轨道耦合和动力学）的高效通用程序包The Journal of Physical Chemistry AIF02025-07-080OA
A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational StudyJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82025-03-300PRE
Infrared Spectrum and UV-Triggered Transformations of Matrix-Isolated Meta-Fluorothiophenol Supported by Ground and Excited State Theoretical CalculationsJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82025-03-050OA
Photodissociation and formation of an ion-pair in CH2FCl (HCFC-31)JOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82023-11-112PRE
Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited statesJOURNAL OF CHEMICAL PHYSICSIF3.12022-10-1922OA
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistryJOURNAL OF CHEMICAL PHYSICSIF3.12020-04-0662OAAI
Photochemistry of CF3CI: Quenching of Charged Fragments Is Caused by Nonadiabatic EffectsJOURNAL OF CHEMICAL THEORY AND COMPUTATIONIF5.52018-08-0611OAAI
Challenges encountered during development of Mn porphyrin-based, potent redox-active drug and superoxide dismutase mimic, MnTnBuOE-2-PyP5+, and its alkoxyalkyl analoguesJOURNAL OF INORGANIC BIOCHEMISTRYIF3.22017-04-0119OAAI
Photochemistry of CH3Cl: Dissociation and CH•••Cl Hydrogen Bond FormationJOURNAL OF THE AMERICAN CHEMICAL SOCIETYIF15.62015-12-2429OAAI
UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl)JOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82015-11-267OAAI
Revisiting the Concept of the (a)Synchronicity of Diels-Alder Reactions Based on the Dynamics of Quasiclassical TrajectoriesJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82015-11-1717PREAI
Effect of Methylation on Relative Energies of Tautomers and on the Intramolecular Proton Transfer Barriers of Protonated Nitrosamine: A MR-CISD StudyJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82015-07-141PREAI
Dynamic Effects Dictate the Mechanism and Selectivity of Dehydration-Rearrangement Reactions of Protonated Alcohols [Me2(R)CCH(OH2)Me]+ (R = Me, Et, iPr) in the Gas PhaseCHEMISTRY-A EUROPEAN JOURNALIF3.72014-09-018PREAI
Matrix isolation infrared spectroscopic and theoretical study of 1,1,1-trifluoro-2-chloroethane (HCFC-133a)JOURNAL OF CHEMICAL PHYSICSIF3.12013-11-227PREAI
Experimental and Computational Studies on Mn Porphyrin-Based Therapeutics: Unforeseen Intramolecular Rearrangements on Methoxyalkyl Analogues of MnTE-2-PyP5+ and MnTnHex-2-PyP5+FREE RADICAL BIOLOGY AND MEDICINEIF8.22011-11-011PREAI
CASSCF and Multireference CI with Singles and Doubles Study of Low-Lying Valence and Rydberg States of 2H-TetrazoleJOURNAL OF COMPUTATIONAL CHEMISTRYIF4.82008-10-225PREAI
Dissociation of ground and nσ* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity correctionsJOURNAL OF CHEMICAL PHYSICSIF3.12007-10-3019OAAI
A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X = F and Cl)SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYIF4.62006-05-0113PREAI
A theoretical study of hydrogen complexes of the X-H-π type between propyne and HF, HCL or HCNSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYIF4.62006-05-016OAAI
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