Volume 137; Issue 12

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Theoretica Chimica Acta
Volume 137; Issue 12

Theoretica Chimica Acta

Volume 137; Issue 12

1

Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism

Kiss, Dóra J., Oláh, Julianna, Tóth, Gergely, Menyhárd, Dóra K., Ferenczy, György G.

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 3.53 MB

english, 2018

2

Transition state optimization of periodic systems using delocalized internal coordinates

Bučko, Tomáš

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.35 MB

english, 2018

3

Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation

Hessou, E. P., Kanhounnon, W. G., Rocca, D., Monnier, H., Vallières, C., Lebègue, S., Badawi, M.

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.16 MB

english, 2018

4

Random phase approximation in projected oscillator orbitals

Mussard, Bastien

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.33 MB

english, 2018

5

Conical intersection properties unraveled by the position spread tensor

Segalina, Alekos, Francés-Monerris, Antonio, Pastore, Mariachiara, Leininger, Thierry, Evangelisti, Stefano, Monari, Antonio

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.36 MB

english, 2018

6

Does the exchange–correlation kernel fxc have a very long-ranged dependence on the groundstate electron density?

Dobson, John F., Ángyán, János G., Gould, Tim

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.21 MB

english, 2018

7

Multiple impurities and combined local density approximations in site-occupation embedding theory

Senjean, Bruno, Nakatani, Naoki, Tsuchiizu, Masahisa, Fromager, Emmanuel

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 2.05 MB

english, 2018

8

Range-separated density-functional theory applied to the beryllium dimer and trimer

Reinhardt, Peter, Toulouse, Julien, Savin, Andreas

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1018 KB

english, 2018

9

Spherical box model for London dispersion interactions

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.01 MB

english, 2018

10

Molecular interactions in electron-groups embedding generalized valence bond picture

Pastorczak, Ewa, Pernal, Katarzyna

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.40 MB

english, 2018

11

Modeling induction phenomena in amino acid cation–$$\pi $$π interactions

Rupakheti, Chetan Raj, Roux, Benoît, Dehez, François, Chipot, Chris

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 799 KB

english, 2018

12

Natural orbitals of the ground state of the two-electron harmonium atom

Cioslowski, Jerzy

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 2.26 MB

english, 2018

13

The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond

Pascale, Fabien, Salustro, Simone, Ferrari, Anna Maria, Rérat, Michel, D’Arco, Philippe, Dovesi, Roberto

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.08 MB

english, 2018

14

Computational explanation for interaction between amino acid and nitrogen-containing graphene

Chen, Jian-Houng, Chen, Hsin-Tsung

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 2.43 MB

english, 2018

15

Editorial: in memoriam János G. Ángyán (1956–2017)

Reinhardt, P., Lebègue, S., Surján, P. R.

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 631 KB

english, 2018

16

Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study

Miranda-Quintana, Ramón Alain, Ayers, Paul W.

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 820 KB

english, 2018

17

A fragment-based approximation of the Pauli kinetic energy

Finzel, Kati, Kohout, Miroslav

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1002 KB

english, 2018

18

Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands

Hadji, Djebar, Brahim, Houari

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.39 MB

english, 2018

19

Computational study on the hydrolysis of halomethanes

Ruan, Min, Hou, Hua, Wang, Baoshan, Li, Wen, Chen, Yue, Deng, Xiangyi, Zuo, Xiaohua

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.43 MB

english, 2018

20

Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes

Kooi, Derk P., Gori-Giorgi, Paola

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 2.00 MB

english, 2018

21

Electronic transport induced by edge modification of graphene electrodes in single molecular device

Yang, Jingjuan, Han, Xiaoxiao, Bian, Baoan

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 3.96 MB

english, 2018

22

Comparison of halide donators based on pi···M (M = Cu, Ag, Au), pi···H and pi···halogen bonds

Zheng, Baishu, Liu, Yi, Wang, Zhaoxu, Zhou, Fengxiang, Jiao, Yinchun, Liu, Yuan, Ding, Xunlei, Li, Qingzhong

Journal:

Theoretica Chimica Acta

Year:

2018

Language:

english

File:

PDF, 1.74 MB

english, 2018

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