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Exploring the interstitial atom in the FeMo cofactor of nitrogenase: Insights from QM and QM/MM calc
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
Novel beltlike and tubular structures of boron and carbon clusters containing the planar tetracoordi
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
Density Functional Characterization of Adsorption and Decomposition of 1-Propanethiol on the Ga-Rich
Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study (vol 131, 144307
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
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
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