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Volume 1180
Main
Computational and Theoretical Chemistry
Volume 1180
Computational and Theoretical Chemistry
Volume 1180
1
Quantitative description of bond lengths alternation for caffeineâeffects of ionization, proton-transfer, and noncovalent interaction
RaczyÅska, Ewa D.
,
Kurpiewski, Julian
,
Igielska, MaÅgorzata
,
KamiÅska, Beata
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 969 KB
Your tags:
2020
2
Theoretical investigation on the kinetics of reaction of methoxyflurane (CH3OCF2CHCl2) with OH radical and its atmospheric impact
Hynniewta, Shemphang
,
Baidya, Bidisha
,
Chandra, Asit K.
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 1.40 MB
Your tags:
2020
3
A multireference coupled cluster theory based on quantum electrodynamics: Physical aspects of open-shell treatment
Datta, Sambhu N.
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 470 KB
Your tags:
2020
4
The adsorption of NO onto an Al-doped ZnO monolayer and the effects of applied electric fields: A DFT study
Qiao, Bin
,
Zhao, Pengfei
,
Wang, Zhao
,
Xiong, Juan
,
Hu, Yongming
,
Yang, Shulin
,
Xu, Huoxi
,
Gu, Haoshuang
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 1.29 MB
Your tags:
2020
5
Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol
Gecim, Gozde
,
Ozekmekci, Mehtap
,
Fellah, M.Ferdi
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 2.33 MB
Your tags:
2020
6
The H2S dimer revisited â Insights from wave-function and density functional theory methods. Ab initio molecular dynamics simulations of liquid H2S
Lousada, Cláudio M.
,
Korzhavyi, Pavel A.
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 1.74 MB
Your tags:
2020
7
Complete degradation of glyoxal by NO radicals through two steps: The first at high-temperatures and the second at low-temperatures
Saghafi, Homeira
,
Vahedpour, Morteza
,
Douroudgari, Hamed
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 420 KB
Your tags:
2020
8
C2 CO2Li3+: A superalkali cation with planar pentacoordinate carbon
Guo, Jin-Chang
,
Cheng, Ya-Xuan
,
Wu, Xiao-Feng
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 1.74 MB
Your tags:
2020
9
Quantum-chemical modeling of the fullerene-type (SiC)12 nanocluster for high-performance lithium-ion batteries
Voitko, Kateryna V.
,
Kuts, Volodymyr S.
,
Grebenyuk, Anatoliy G.
,
Bakalinska, Olga M.
,
Bakalinskyi, Oleksandr V.
,
Kartel, Mykola M.
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 769 KB
Your tags:
2020
10
Simple electronic model of enzymatic reactions
Turaeva, N.
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 863 KB
Your tags:
2020
11
Editorial Board
Journal:
Computational and Theoretical Chemistry
Year:
2020
File:
PDF, 32 KB
Your tags:
2020
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