Results 311 to 320 of about 1,061,074 (328)

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

, 2008
Shi‐Lu Chen, W. Fang, F. Himo
semanticscholar   +1 more source

Quantum-chemical modeling of the hydrocarbon transformations in acid zeolite catalysts

, 1999
M. V. Frash, V. Santen
semanticscholar   +1 more source

Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers.

Journal of the American Chemical Society, 2009
S. Svelle, Christian Tuma, X. Rozanska, T. Kerber, J. Sauer   +4 more
semanticscholar   +1 more source

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Chemical Reviews, 2018
Basile F E Curchod, Todd J Martinez
exaly  

Visualizing electronic structures of quantum materials by angle-resolved photoemission spectroscopy

Nature Reviews Materials, 2018
Aiji Liang, Chaofan Zhang, Yu-Lin Chen
exaly  

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase.

Journal of Chemical Theory and Computation, 2008
K. H. Hopmann, F. Himo
semanticscholar   +1 more source

Molecular dynamics modeling in quantum chemical calculations

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2008
E. Koścień, E. Gondek, A.V. Kityk
openaire   +1 more source

Carbon quantum dots and their applications

Chemical Society Reviews, 2015
Wei Shen, Zhiqiang Gao
exaly  

T–O–T skeletal vibration in CuZSM-5 zeolite: IR study and quantum chemical modeling

, 2000
E. Broclawik, J. Datka, B. Gil, P. Kozyra   +3 more
semanticscholar   +1 more source

Quantum chemical modeling of photoadsorption properties of the nitrogen‐vacancy point defect in diamond

Journal of Computational Chemistry, 2009
A. Zyubin, A. Mebel, M. Hayashi, Huan Chang, S. Lin   +4 more
semanticscholar   +1 more source