【期刊论文】Static Polarizabilities of Copper Cluster Monocarbonyls CunCO (n=2-13) and Selectivity of CO Adsorption on Copper Clusters
曹泽星,Zexing Cao,* Yanjin Wang, Jun Zhu, Wei Wu, and Qianer Zhang
【期刊论文】Density functional characterization of N2 dissociation on the step of ruthenium clusters
曹泽星,Zexing Cao,a) Huilin Wan, and Qianer Zhang
【期刊论文】Density Functional Calculations on the Binding of Dinitrogen to the FeFe Cofactor in Fe-Only Nitrogenase: FeFeco(í6-N2) as Intermediate in Nitrogen Fixation
曹泽星
【期刊论文】MRD-CI Characterization of Electronic Spectra of Isoelectronic Species C6-, NC4N+, and CNC3N+
曹泽星,Zexing Cao† and Sigrid D. Peyerimhoff*,‡
【期刊论文】Study of possible photodissociation channels in linear carbon clusters Cn (n=4-6)
曹泽星,Zexing Cao a,b, Max M
【期刊论文】Density Functional Calculations on the Binding of Dinitrogen to the FeFe Cofactor in Fe-Only Nitrogenase: FeFeco(μ6-N2) as Intermediate in Nitrogen Fixation
曹泽星,Zexing Cao,*,† Zhaohui Zhou,† Huilin Wan,† Qianer Zhang,† and Walter Thiel‡
【期刊论文】Effects of Chain Length and Au Spin-Orbit Coupling on 3(pp*) Emission from Bridging Cn 2 Units: Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-Capped One-Dimensional Carbon Chains [H3PAu(C C)nAuPH3]
曹泽星,Zexing Cao* and Qianer Zhang[a]
【期刊论文】Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces
曹泽星,Zexing Cao,*[a] Qianer Zhang,[a] and Sigrid D. Peyerimhoff[b]
【期刊论文】Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations on Models for [Fe]-Hydrogenase: Structures and Vibrational Frequencies of the Observed Redox Forms and the Reaction Mechanism at the Diiron Active Center
曹泽星,Zexing Cao† and Michael B. Hall*
【期刊论文】Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 17. Unprecedented C-C Bond
Activation at Rhodium(I) and Iridium(I)