books search
books
articles search
articles
Donate
Log In
Log In
to access more features
personal recommendations
Telegram Bot
download history
send to Email or Kindle
manage booklists
save to favorites
Explore
Journals
Contribution
Donate
Litera Library
Donate paper books
Add paper books
Open LITERA Point
Volume 137; Issue 10
Main
Theoretica Chimica Acta
Volume 137; Issue 10
Theoretica Chimica Acta
Volume 137; Issue 10
1
DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol
Pereira, Igor L. G.
,
Neto, Abel F. G.
,
Moraes, Edmilson S.
,
Sousa, Brunna S. M.
,
Chen, James
,
Costa, José F. S.
,
Neto, Antonio M. J. C.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.42 MB
Your tags:
english, 2018
2
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study
Yadav, Vivek Kumar
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.89 MB
Your tags:
english, 2018
3
Insight into chemical bonding of the transition metal-doped cluster Ge2M (M = Sc–Zn) series using NBO and NRT theory
Minh, Nguyen Duc
,
Cuong, Chau Hung
,
Trung, Nguyen Tien
,
Ngan, Vu Thi
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.08 MB
Your tags:
english, 2018
4
Structures and stability of adsorbed methanol on TiO2(110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation
Sun, Keju
,
Su, Hai-Yan
,
Li, Wei-Xue
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 2.09 MB
Your tags:
english, 2018
5
Unveiling the effects of doping small nickel clusters with a sulfur impurity
Chikhaoui, Abdelaziz
,
Ziane, Mohamed
,
Tazibt, Slimane
,
Bouarab, Said
,
Vega, Andrés
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.39 MB
Your tags:
english, 2018
6
Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p
Xu, Liang
,
Xu, Yuqing
,
Cheung, Nai-Ho
,
Wong, Kin-Yiu
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.14 MB
Your tags:
english, 2018
7
A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material
Kiarii, Ephraim Muriithi
,
Govender, Krishna Kuben
,
Mamo, Messai Adenew
,
Govender, Penny Poomani
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 3.28 MB
Your tags:
english, 2018
8
DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells
Mestiri, Tarek
,
Alimi, Kamel
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.60 MB
Your tags:
english, 2018
9
The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters
Yen, T. W.
,
Lai, S. K.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.43 MB
Your tags:
english, 2018
10
Constructing soft-conjugated materials from small molecules to polymers: a theoretical study
Qi, Yuanyuan
,
Chen, Zhicai
,
Chen, Runfeng
,
Jin, Lu
,
Li, Mingguang
,
Cheng, Yuanfang
,
Zheng, Chao
,
Huang, Wei
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 2.57 MB
Your tags:
english, 2018
1
Follow
this link
or find "@BotFather" bot on Telegram
2
Send /newbot command
3
Specify a name for your chatbot
4
Choose a username for the bot
5
Copy an entire last message from BotFather and paste it here
×
×
