Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, Vol 136, Issue 10

Results: 11

Theoretical and experimental investigation of UV-Vis absorption spectrum in a Eu(3+) based complex for luminescent downshifting applications.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2151-6

By:

Cosentino, Ugo;
Greco, Claudio;
Pitea, Demetrio;
Binetti, Simona;
Le Donne, Alessia;
Moro, Giorgio;
Baiardi, Alberto

Publication type:

Article

Calculation of pore diameters in zeolites.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2143-6

By:

Bermúdez, Diego;
Sastre, German

Publication type:

Article

On the opposite trends of correlations between interaction energies and electrostatic potentials of chlorinated and methylated amine complexes stabilized by halogen bond.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2145-4

By:

Zierkiewicz, Wiktor;
Michalczyk, Mariusz

Publication type:

Article

NO oxidation catalyzed by Ir-based nanoclusters: the role of alloying on the catalytic activity.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2152-5

By:

Mohajeri, Afshan;
Hassani, Nasim;
Mousavipour, S.

Publication type:

Article

Assessment of DFT functionals for calculating intermolecular interaction of nitrogen-containing heterocyclic complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2154-3

By:

Guo, Tingting;
Yin, Shiwei;
Wang, Yun

Publication type:

Article

Vibrational distribution and dynamics study of the HCN( v , v , v ) product in the CN + CH hydrogen abstraction reaction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2155-2

By:

Espinosa-Garcia, J.;
Garcia-Bernaldez, J.

Publication type:

Article

Improvement of the self-consistent-charge density-functional-tight-binding theory by a modified Mulliken charge.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2156-1

By:

Wang, Xia;
Yao, Jianzhuang

Publication type:

Article

Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2157-0

By:

Joy, Sherin;
Sureshbabu, Vommina;
Periyasamy, Ganga

Publication type:

Article

Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O-CO system and prediction of second virial coefficients.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2158-z

By:

Tashakor, Saeedeh;
Noorbala, Mohammad;
Namazian, Mansoor

Publication type:

Article

Understanding phase transition in the ZnSiP chalcopyrite, a quantum chemical topology study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2159-y

By:

Tahri, Khadra;
Ouahrani, Tarik;
Pilmé, Julien

Publication type:

Article

Theoretical investigation on the interaction of hypergolic monomethylhydrazine with 1-chloro-1,1-dinitro-2-( N-chloroamidino)ethane using DFT methods.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2139-2

By:

Feng, Wei;
Liu, Huiling;
Huang, Xuri;
Yang, Guanghui;
Wei, Aiwen;
Zhang, Dandan

Publication type:

Article