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Volume 137; Issue 7
Main
Theoretica Chimica Acta
Volume 137; Issue 7
Theoretica Chimica Acta
Volume 137; Issue 7
1
The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
Caputo, María C.
,
Provasi, Patricio F.
,
Sauer, Stephan P. A.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.10 MB
Your tags:
english, 2018
2
Insights into the decarboxylative hydroxylation of salicylate catalyzed by the Flavin-dependent monooxygenase salicylate hydroxylase
Wang, Xiya
,
Hou, Qianqian
,
Liu, Yongjun
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.85 MB
Your tags:
english, 2018
3
Application of Hirshfeld surfaces, semiempirical calculations and molecular dynamics analysis to study the intermolecular interactions, reactivity and dynamics of two polyoxometalate compounds
Harchani, Ali
,
Haddad, Amor
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 2.56 MB
Your tags:
english, 2018
4
Ab initio static and metadynamics investigations of the Wittig reaction
Adda, Abdelghani
,
Hadjadj-Aoul, Ratiba
,
Lebsir, Fouad
,
Krallafa, Abdelghani Mohamed
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 5.13 MB
Your tags:
english, 2018
5
Remarkable aromaticity of cobalt bis(dicarbollide) derivatives: a NICS study
Junqueira, Geórgia M. A.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 3.19 MB
Your tags:
english, 2018
6
A computational study of the effect of ionic liquid anions on Reichardt’s dye solvatochromism
Pomelli, Christian Silvio
,
Chiappe, Cinzia
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.29 MB
Your tags:
english, 2018
7
A new equation of state for real gases developed into the framework of Bader’s Theory
Tantardini, Christian
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 953 KB
Your tags:
english, 2018
8
Intramolecular magnesium bonds in malonaldehyde-like systems: a critical view of the resonance-assisted phenomena
Sanz, Pablo
,
Montero-Campillo, M. Merced
,
Mó, Otilia
,
Yáñez, Manuel
,
Alkorta, Ibon
,
Elguero, José
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 3.08 MB
Your tags:
english, 2018
9
An improved model to calculate equilibrium constants for formation of peroxy radical–water complexes
Shirts, Randall B.
,
Kumbhani, Sambhav R.
,
Burrell, Emily
,
Hansen, Jaron C.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.26 MB
Your tags:
english, 2018
10
Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes
Drideh, Samia
,
Zouchoune, Bachir
,
Zendaoui, Saber-Mustapha
,
Saillard, Jean-Yves
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 2.87 MB
Your tags:
english, 2018
11
A theoretical study of the reaction mechanism and rate constant of C4H ($$ {{\tilde{\text{X}}}}^{2} {\varSigma^{ + }} $$X~2Σ+) + C2H6
Huo, Ruiping
,
Zhang, Xiang
,
Huang, Xuri
,
Zhang, Tao
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.63 MB
Your tags:
english, 2018
12
Mn–graphene single-atom catalyst evaluated for CO oxidation by computational screening
Xu, Lu
,
Yang, Li-Ming
,
Ganz, Eric
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 4.49 MB
Your tags:
english, 2018
13
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
Järvinen, Teemu
,
Lundell, Jan
,
Dopieralski, Przemysław
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.03 MB
Your tags:
english, 2018
14
β-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations
Stoliaroff, Adrien
,
Barreau, Nicolas
,
Jobic, Stéphane
,
Latouche, Camille
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.54 MB
Your tags:
english, 2018
15
Field-independent current strength
Monaco, Guglielmo
,
Zanasi, Riccardo
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.08 MB
Your tags:
english, 2018
16
Theoretical study of boron nitride nanotubes as drug delivery vehicles of some anticancer drugs
Xu, Hong
,
Wang, Qi
,
Fan, Guohong
,
Chu, Xiangfeng
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 9.22 MB
Your tags:
english, 2018
17
Keto–enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study
Casier, Bastien
,
Sisourat, Nicolas
,
Carniato, Stéphane
,
Capron, Nathalie
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.11 MB
Your tags:
english, 2018
18
Guanidinium cation–water clusters
Prakash, M.
,
Vanidasan, T.
,
Subramanian, V.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 2.65 MB
Your tags:
english, 2018
19
Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments
Simon, A.
,
Champeaux, J. P.
,
Rapacioli, M.
,
Moretto Capelle, P.
,
Gadéa, F. X.
,
Sence, M.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 1.69 MB
Your tags:
english, 2018
20
Molecular dynamics simulation of human estrogen receptor free and bound to morpholine ether benzophenone inhibitor
Shtaiwi, Amneh
,
Adnan, Rohana
,
Khairuddean, Melati
,
Al-Qattan, Mohammed
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 5.63 MB
Your tags:
english, 2018
21
Density functional theory investigation of mechanisms of degradation reactions of sulfonated PEEK membranes with H radicals in fuel cells: addition–elimination bond-breaking reactions in a model molecule
Stevens, Jonathan E.
,
Utterbeck, Kimberly D.
,
Piatkowski, Alice
,
Spicer, Malcolm N.
Journal:
Theoretica Chimica Acta
Year:
2018
Language:
english
File:
PDF, 2.02 MB
Your tags:
english, 2018
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