| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Activation of propane C–H and C–C bonds by a diplatinum cluster: potential energy surfaces and reaction mechanisms
|
Ju, Ting-Yong
|
|
2013
|
25 |
2 |
p. 471-481
|
article
|
| 2 |
A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface
|
Zhou, Su-Qin
|
|
2013
|
25 |
2 |
p. 409-417
|
article
|
| 3 |
Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-doped single-wall carbon nanotubes: an ab initio study
|
Saikia, Nabanita
|
|
2013
|
25 |
2 |
p. 593-605
|
article
|
| 4 |
A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)2–7 and (FNC)2–7 clusters
|
Esrafili, Mehdi D.
|
|
2013
|
25 |
2 |
p. 403-408
|
article
|
| 5 |
A theoretical investigation on the kinetics and reactivity of the gas-phase reactions of ethyl chlorodifluoroacetate with OH radical and Cl atom at 298 K
|
Mishra, Bhupesh Kumar
|
|
2013
|
25 |
2 |
p. 463-470
|
article
|
| 6 |
Capture of carbon dioxide by a nanosized tube of BeO: a DFT study
|
Peyghan, Ali Ahmadi
|
|
2013
|
25 |
2 |
p. 419-426
|
article
|
| 7 |
CnH2nCl+ ion formation in electron impact MS conditions: a theoretical study
|
Benkő, Zoltán
|
|
2013
|
25 |
2 |
p. 659-665
|
article
|
| 8 |
DFT study on the adsorption and dissociation of hydrogen sulfide on MgO nanotube
|
Bagheri, Zargham
|
|
2013
|
25 |
2 |
p. 495-501
|
article
|
| 9 |
Fully and partially exohydrogenated Si80 fullerene cage: a DFT study
|
Ghafouri, Reza
|
|
2013
|
25 |
2 |
p. 575-581
|
article
|
| 10 |
Hydrogen bonding of formo- and thioformohydroxamic acid with methanethiol and methaneselenol as amino acid side chain groups
|
Kohli, Ruchi
|
|
2013
|
25 |
2 |
p. 427-435
|
article
|
| 11 |
Impacts of medium, substituents, and specific interactions with water on hydration of carbonyl compounds
|
Kaur, Damanjit
|
|
2013
|
25 |
2 |
p. 437-450
|
article
|
| 12 |
Influence of fluorine substitution on the properties of CdO nanocluster : a DFT approach
|
Sriram, S.
|
|
2013
|
25 |
2 |
p. 389-401
|
article
|
| 13 |
Model calculations for the base-pairing specificity of mutagenic exocyclic DNA adduct 1,N6-ethenoadenine
|
Sahu, Prabhat K.
|
|
2013
|
25 |
2 |
p. 561-573
|
article
|
| 14 |
Molecular orbital closed loops analysis of the third-order NLO response of polyanion [M8O26]4− (M = Cr, Mo, W): a TDDFT study
|
Li, Fujun
|
|
2013
|
25 |
2 |
p. 539-549
|
article
|
| 15 |
Multiscale study on hydrogen storage based on covalent organic frameworks
|
Gao, Teng-Fei
|
|
2013
|
25 |
2 |
p. 503-513
|
article
|
| 16 |
NMR chemical shielding and spin–spin coupling constants across hydrogen bonds in uracil–α-hydroxy-N-nitrosamine complexes
|
Roohi, Hossein
|
|
2013
|
25 |
2 |
p. 483-493
|
article
|
| 17 |
Periodic DFT study of structural, electronic, absorption, and thermodynamic properties of crystalline α-RDX under hydrostatic compression
|
Wu, Qiong
|
|
2013
|
25 |
2 |
p. 451-461
|
article
|
| 18 |
Redox interactions between structurally different alkylresorcinols and iron(III) in aqueous media: frozen-solution 57Fe Mössbauer spectroscopic studies, redox kinetics and quantum chemical evaluation of the alkylresorcinol reactivities
|
Kamnev, Alexander A.
|
|
2013
|
25 |
2 |
p. 649-657
|
article
|
| 19 |
Spin-dependent transport characteristics of Fe met-cars
|
Ganji, Masoud Darvish
|
|
2013
|
25 |
2 |
p. 551-559
|
article
|
| 20 |
Synthesis, redox properties, and basicity of substituted 1-aminoanthraquinones: spectroscopic, electrochemical, and computational studies in acetonitrile solutions
|
Zarzeczańska, D.
|
|
2013
|
25 |
2 |
p. 625-634
|
article
|
| 21 |
Tautomerism, structure in solution and in the solid state of 1:9,5:10-anthradipyrazole
|
Alkorta, Ibon
|
|
2014
|
25 |
2 |
p. 683-690
|
article
|
| 22 |
The analysis of structural and electronic properties for assessment of intramolecular hydrogen bond (IMHB) interaction: a comprehensive study into the effect of substitution on intramolecular hydrogen bond of 4-nitropyridine-3-thiol in ground and electronic excited state
|
Raissi, Heidar
|
|
2013
|
25 |
2 |
p. 515-538
|
article
|
| 23 |
Theoretical identification of the lowest energy structure of C70−nSin, n = 1, 2, 6, 10, and 20 heterofullerenes
|
Anafcheh, Maryam
|
|
2013
|
25 |
2 |
p. 617-623
|
article
|
| 24 |
Theoretical studies on the reactivity of mono-substituted imidazole ligands
|
Chermahini, Alireza Najafi
|
|
2013
|
25 |
2 |
p. 583-592
|
article
|
| 25 |
Theoretical study for the CH3C(O)(CH2)2OH + OH reaction
|
Yu, Ang-yang
|
|
2013
|
25 |
2 |
p. 607-615
|
article
|
| 26 |
The potential energy surface of singlet cyclobutadiene and substituted analogs: a coupled-cluster study
|
Xu, Hanying
|
|
2013
|
25 |
2 |
p. 635-648
|
article
|
| 27 |
Thermal racemization of spiropyrans: implication of substituent and solvent effects revealed by computational study
|
Sheng, Yinghong
|
|
2013
|
25 |
2 |
p. 667-677
|
article
|
| 28 |
Topology of the electron density of multicenter bonding in the anion TCNE22−
|
Huang, Lulu
|
|
2013
|
25 |
2 |
p. 679-682
|
article
|
| 29 |
Transmission of electronic substituent effects through cage polycyclic alkanes: a computational study of diamantane derivatives based on structural variation
|
Campanelli, Anna Rita
|
|
2014
|
25 |
2 |
p. 691-698
|
article
|
Journal description