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Volume 138; Issue 1
Main
Theoretica Chimica Acta
Volume 138; Issue 1
Theoretica Chimica Acta
Volume 138; Issue 1
1
Quantum chemical and theoretical kinetics studies on the reaction of hydroperoxyl radical with chlorine atom
Saheb, Vahid
,
Darijani, Reza
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.10 MB
Your tags:
english, 2019
2
The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products
Jeanvoine, Yannick
,
Spezia, Riccardo
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.42 MB
Your tags:
english, 2019
3
Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX
Chamorro, Eduardo
,
Rincón, Elizabeth
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 8.33 MB
Your tags:
english, 2019
4
Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study
Ibrahim, Mahmoud A. A.
,
Hasb, Abeer A. M.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 6.92 MB
Your tags:
english, 2019
5
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements
Popov, Ilya V.
,
Tchougréeff, Andrei L.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.10 MB
Your tags:
english, 2019
6
Computational assessment on the interaction of amantadine drug with B12N12 and Zn12O12 nanocages and improvement in adsorption behaviors by impurity Al doping
Farmanzadeh, Davood
,
Keyhanian, Masoomeh
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.67 MB
Your tags:
english, 2019
7
Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT
Mandal, Tanmay
,
Ghosal, Abhisek
,
Roy, Amlan K.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.01 MB
Your tags:
english, 2019
8
Density functional studies on structural, electronic and magnetic properties of Rhn (n = 9–20) clusters and O–H bond of methanol activation by pure and ruthenium-doped rhodium clusters
Dutta, Abhijit
,
Mondal, Paritosh
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.28 MB
Your tags:
english, 2019
9
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Popelier, Paul L. A.
,
Maxwell, Peter I.
,
Thacker, Joseph C. R.
,
Alkorta, Ibon
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.54 MB
Your tags:
english, 2019
10
Evaluation of the quantum time-correlation functions employing the Hamilton–Jacobi dynamics framework
Ekanayake, Niranji Thilini
,
Garashchuk, Sophya
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.03 MB
Your tags:
english, 2019
11
Spherical aromaticity and electron delocalization in $${\text{C}}_8$$C8 and $${\text{B}}_4{\text{N}}_4$$B4N4 cubic systems
Chaglayan, Buse
,
Huran, Ahmad W.
,
Ben Amor, Nadia
,
Brumas, Véronique
,
Evangelisti, Stefano
,
Leininger, Thierry
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.51 MB
Your tags:
english, 2019
12
Instability in pyramidal–tetrahedral structure including elements from group 14 induced by pseudo-Jahn–Teller effect
Ilkhani, Ali Reza
,
Wang, Zhibo
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.22 MB
Your tags:
english, 2019
13
Molecular mechanics of caffeic acid in food profilin allergens
Barazorda-Ccahuana, Haruna L.
,
Valencia, Diego E.
,
Gómez, Badhin
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.76 MB
Your tags:
english, 2019
14
Computational evidence for the importance of lysine carboxylation in the reaction catalyzed by carboxyl transferase domain of pyruvate carboxylase: a QM/MM study
Sheng, Xiang
,
Hou, Qianqian
,
Liu, Yongjun
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 4.22 MB
Your tags:
english, 2019
15
Effect of substituents on 3(S)-amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-one: a DFT study
Lira, Jerónimo
,
Valencia, Diego
,
Barazorda, Haruna
,
Cárdenas-Garcia, Jaime
,
Gómez, Badhin
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 2.37 MB
Your tags:
english, 2019
16
Nitric oxide oxidation on warped nanographene (C80H30): a DFT study
Roongcharoen, Thantip
,
Kungwan, Nawee
,
Daengngern, Rathawat
,
Sattayanon, Chanchai
,
Namuangruk, Supawadee
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.86 MB
Your tags:
english, 2019
17
Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations
Phung, Thi Viet Bac
,
Ogawa, Hiroshi
,
Dinh, Van An
,
Nguyen, Oanh Hoang
,
Shibutani, Yoji
,
Asano, Kohta
,
Nakamura, Yumiko
,
Akiba, Etsuo
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.36 MB
Your tags:
english, 2019
18
J.G. Ángyán: a close friend
Silvi, B.
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 305 KB
Your tags:
english, 2019
19
Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu2+ ion: a DFT study
Mammino, Liliana
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 1.39 MB
Your tags:
english, 2019
20
Formation of OH radicals from the simplest Criegee intermediate CH2OO and water
Wei, Wen-mei
,
Hong, Shi
,
Fang, Wei-jun
,
Zheng, Ren-hui
,
Qin, Yi-de
Journal:
Theoretica Chimica Acta
Year:
2019
Language:
english
File:
PDF, 6.44 MB
Your tags:
english, 2019
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