Computational and Theoretical Chemistry

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Push–pull effect on the electronic, optical and charge transport properties of the benzo[2,3-b]thiophene derivatives as efficient multifunctional materials
Computational and Theoretical Chemistry - Tập 1031 - Trang 76-82 - 2014
Ahmad Irfan, Abdullah G. Al-Sehemi, Mohammad Sultan Al-Assiri
Singlet–triplet excitation energies of naphthyl cations: High level composite method calculations suggest a singlet ground state
Computational and Theoretical Chemistry - Tập 983 - Trang 69-75 - 2012
Sierra Rayne, Kaya Forest
Hydrolytic deamination mechanisms of guanosine monophosphate: A computational study
Computational and Theoretical Chemistry - Tập 1175 - Trang 112732 - 2020
Mansour H. Almatarneh, Reema A. Omeir, Saddam AL Demour, Ismael A. Elayan, Shahidul Islam, Raymond A. Poirier
The effect of twisted light on the ring-shaped molecules: The manipulation of the photoinduced current and the magnetic moment by transferring spin and orbital angular momentum of high frequency light
Computational and Theoretical Chemistry - Tập 1099 - Trang 203-208 - 2017
Koray Köksal, Fatih Koç
Multiple approach to model unpaired spin density effects in H-ZSM5 zeolite with extra-framework O atom: H-abstraction reaction from methane
Computational and Theoretical Chemistry - Tập 1074 - Trang 9-18 - 2015
Maria Rutigliano, Nico Sanna, Amedeo Palma
Isotopic effect on the dynamics of the H/D + LiH/LiD reactions
Computational and Theoretical Chemistry - Tập 1084 - Trang 188-195 - 2016
Xiaohu He, Peiyu Zhang, Zhi-Xin Duan
Crystal structures, infrared spectra, thermal stabilities and burning properties of RDX derivatives: A computational study
Computational and Theoretical Chemistry - Tập 1018 - Trang 13-18 - 2013
Guozheng Zhao, Ming Lu
A theoretical study of H- and I-abstraction reactions from CH3I molecule by I (2P3/2) atom and IO radical
Computational and Theoretical Chemistry - Tập 1012 - Trang 72-83 - 2013
Thibaud Cours, Sébastien Canneaux, Catherine Hammaecher, Marc Ribaucour
Monoheteroatom substituted six-membered carbenes: A computational survey of stability and reactivity
Computational and Theoretical Chemistry - Tập 965 - Trang 101-106 - 2011
M.R. Momeni, F.A. Shakib
MR-ccCA: A route for accurate ground and excited state potential energy curves and spectroscopic properties for third-row diatomic molecules
Computational and Theoretical Chemistry - Tập 1040 - Trang 72-83 - 2014
Christopher South, George Schoendorff, Angela K. Wilson
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