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Volume 138; Issue 5
Main
Theoretica Chimica Acta
Volume 138; Issue 5
Theoretica Chimica Acta
Volume 138; Issue 5
1
Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives
Montero-Campillo, M. Merced
,
Brea, Oriana
,
Mó, Otilia
,
Alkorta, Ibon
,
Elguero, José
,
Yáñez, Manuel
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.88 MB
Your tags:
english, 2019
2
The study of nitroxide radical redox-couple and anatase surface interaction: a guide to choose the best sensitizer
Kusumawati, Yuly
,
Puteri, Zahra R.
,
Ivansyah, Athar L.
,
Fansuri, Hamzah
,
Martoprawiro, Muhamad A.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.14 MB
Your tags:
english, 2019
3
Unravelling the reaction mechanism for the Claisen–Tishchenko condensation catalysed by Mn(I)-PNN complexes: a DFT study
Azofra, Luis Miguel
,
Cavallo, Luigi
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.05 MB
Your tags:
english, 2019
4
Theoretical determination of the OH-initiated oxidation rate constants of $${\alpha ,\omega }$$ α , ω -dialkoxyfluoropolyethers
Viegas, Luís P.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 798 KB
Your tags:
english, 2019
5
The study of nitroxide radical redox-couple and anatase surface interaction: a guide to choose the best sensitizer
Kusumawati, Yuly
,
Puteri, Zahra R.
,
Ivansyah, Athar L.
,
Fansuri, Hamzah
,
Martoprawiro, Muhamad A.
Journal:
Theoretica Chimica Acta
Year:
2019
File:
PDF, 2.14 MB
Your tags:
2019
6
Theoretical assessment of donor–acceptor complexes [X(PPh3)2 → AlH2]+ (X = C–Pb): structures and bonding
Nhung, Nguyen Thi Ai
,
Loan, Huynh Thi Phuong
,
Son, Phung Tan
,
Van Duc, Hoang
,
Quang, Duong Tuan
,
Van Tat, Pham
,
Hiep, Dang Tan
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 3.56 MB
Your tags:
english, 2019
7
Structural behavior of phenylalanine–tryptophan peptide nanotubes at anhydrous conditions: a theoretical investigation
Freitas, H. A. S.
,
Saraiva, A. L. J.
,
Silva, T. A.
,
Coutinho-Filho, C. C.
,
Fagury, R. L. R. P.
,
Chaves-Neto, A. M. J.
,
Gester, R. M.
,
Andrade-Filho, T.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.50 MB
Your tags:
english, 2019
8
Unravelling the reaction mechanism for the Claisen–Tishchenko condensation catalysed by Mn(I)-PNN complexes: a DFT study
Azofra, Luis Miguel
,
Cavallo, Luigi
Journal:
Theoretica Chimica Acta
Year:
2019
File:
PDF, 1.05 MB
Your tags:
2019
9
Nature of interlayer carbon–carbon covalent bonding in graphene-based materials
Nguyen, Hoai T.
,
Truong, Thanh N.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.15 MB
Your tags:
english, 2019
10
Structures, binding energies and temperature effects in $$ \left[ {{\text{Mg}}\left( {{\text{NH}}_{3} } \right)_{n = 1 - 10} } \right]^{2 + } $$ Mg NH 3 n = 1 -
Hattab, Awatef
,
Dhaouadi, Zoubeida
,
Malloum, Alhadji
,
Fifen, Jean Jules
,
Lahmar, Souad
,
Russo, Nino
,
Sicilia, Emilia
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 761 KB
Your tags:
english, 2019
11
Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene
Sheng, Qi
,
Weng, Hui
,
Feng, Wei
,
Zhou, Zhongjun
,
Huang, Xuri
,
Qu, Zexing
,
Zhang, Tao
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.69 MB
Your tags:
english, 2019
12
Electrophilic additions of nitrated fatty acids with biological thiols: comparison with type-2 alkenes
Chen, Jie-Hong
,
Hu, Ching-Han
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.17 MB
Your tags:
english, 2019
13
Gold(I)-catalyzed intermolecular dioxolane addition to alkynes: the role of water
Fernández-Pulido, Yoana
,
López, Ramón
,
Menéndez, M. Isabel
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.11 MB
Your tags:
english, 2019
14
Effect of the alkyl substituent in NONOates derivatives on the reaction mechanism of NO liberation
Rangel-Galván, Violeta
,
Castro, María Eugenia
,
Perez-Aguilar, Jose Manuel
,
Caballero, Norma A.
,
Meléndez, Francisco Javier
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 975 KB
Your tags:
english, 2019
15
Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene
Sheng, Qi
,
Weng, Hui
,
Feng, Wei
,
Zhou, Zhongjun
,
Huang, Xuri
,
Qu, Zexing
,
Zhang, Tao
Journal:
Theoretica Chimica Acta
Year:
2019
File:
PDF, 1.69 MB
Your tags:
2019
16
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
Alavi, Fatemeh Sadat
,
Zahedi, Mansour
,
Safari, Nasser
,
Ryde, Ulf
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.66 MB
Your tags:
english, 2019
17
Effect of the alkyl substituent in NONOates derivatives on the reaction mechanism of NO liberation
Rangel-Galván, Violeta
,
Castro, María Eugenia
,
Perez-Aguilar, Jose Manuel
,
Caballero, Norma A.
,
Meléndez, Francisco Javier
Journal:
Theoretica Chimica Acta
Year:
2019
File:
PDF, 975 KB
Your tags:
2019
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