位置：成果数据库 > 期刊 > 期刊详情页
Density Functional Characterization of Adsorption and Decomposition of 1-Propanethiol on the Ga-Rich
  • ISSN号：1089-5639
  • 期刊名称：Journal of Physical Chemistry A
  • 时间：0
  • 页码：5685-5690
  • 语言：英文
  • 相关项目：凝聚相固氮酶催化分子氮还原过程的组合QM/MM计算研究
作者： Cao, Zexing|Tang, Shaobin|
同期刊论文项目
凝聚相固氮酶催化分子氮还原过程的组合QM/MM计算研究
期刊论文 28
同项目期刊论文
COMPUTATIONAL CHARACTERIZATION OF THE ELUSIVE C-CLUSTER OF CARBON MONOXIDE DEHYDROGENASE
Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calc
A theoretical study on complexes of transition metals complex with extended-TTF dithiolate ligands
Effects of electron attachment on C-5 '-O-5 ' and C-1 '-N-1 bond cleavages of pyrimidine nucleotides
QM/MM study of catalytic methyl transfer by the N-5-Glutamine SAM-dependent methyltransferase and it
Density functional study of protonation of deoxynucleosides: Electrophilic active sites and proton a
Effect of Intramolecular Structural Environment on Bond Dissociation Energies
Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and
Zigzag boron-carbon nanotubes with quasi-planar tetracoordinate carbons
Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordi
Computational Characterization of Reactive Intermediates of Carbon Monoxide Dehydrogenase
DFT STUDY ON POLYDIACETYLENES AND THEIR DERIVATIVES
Theoretical study on the dual fluorescence of 2-(4-cyanophenyl)-N,N-dimethylaminoethane and its deac
Broad Substrate Specificity and Catalytic Mechanism of Pseudomonas stutzeri L-Rhamnose Isomerase: In
Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights f
Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study (vol 131, 144307
Theoretical Studies on Structures and Electronic Spectra of Linear Carbon Chains C2nH+ (n=1-5)
Reaction mechanisms for C-O bond coupling from Pt4CH2+ and O-2: A relativistic density functional st
Dehydrogenation reactivities of bimetallic species RhMCH2+ (M = Pt, Rh) with different spin multipli
Theoretical study on the singlet excited state of pterin and its deactivation pathway
Deprotonation mechanism of NH4+ in the Escherichia coli ammonium transporter AmtB: Insight from QM a
What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Ins
Most stable structure of fullerene[20] and its novel activity toward addition of alkene: A theoretic
Density functional study toward understanding dehydrogenation of the adenine-thymine base pair and i
Electron attachment to the DNA bases adenine and guanine and dehydrogenation of their anionic deriva
分子内结构环境对解离能的影响
过渡金属-双硫分子配合物的理论研究