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                             25 results found
no title author magazine year volume issue page(s) type
1 Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga4As4 cluster Tang, Mei
 2016
 1084 C p. 109-118
10 p.
 article
2 A comparative theoretical study of methane adsorption on the nitrogen, boron and lithium doped graphene sheets including density functional dispersion correction Hassani, Atieh
 2016
 1084 C p. 43-50
8 p.
 article
3 A computational study of beryllium-bonded H2Be⋯FNgH/FKrCl (Ng=Ar, Kr) dyads and their intermolecular interactions with the model nucleophiles F−, NH3 and NCH McDowell, Sean A.C.
 2016
 1084 C p. 150-156
7 p.
 article
4 A density functional theory study of electronic properties of substitutional alloying of monolayer MoS2 and CeS2 surface models Majid, Abdul
 2016
 1084 C p. 98-102
5 p.
 article
5 A DFT approach for simple and solvent assisted-proton movement: Biurea as a case of study Hajipour, Abdol Reza
 2016
 1084 C p. 67-74
8 p.
 article
6 Adsorption of TCNQ and F4-TCNQ molecules on hydrogen-terminated Si(111) surface: van der Waals interactions included DFT study of the molecular orientations Shanigaram, Balaiah
 2016
 1084 C p. 179-187
9 p.
 article
7 Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters Kreutzer, Johannes
 2016
 1084 C p. 162-168
7 p.
 article
8 Astro-organometallics of Fe, Co, Ni: Stability, IR fingerprints and possible locations Fioroni, Marco
 2016
 1084 C p. 196-212
17 p.
 article
9 Atomic carbon growth on yttrium clusters: Relativistic density functional theory investigations Jia, Hui-Lin
 2016
 1084 C p. 59-66
8 p.
 article
10 Chemoselective intermolecular hydrogen bonding in peptides: An electronic and topological study on the H-bonding selectivities in peptidomimetic HCV protease inhibitor telaprevir Tanoury, Gerald J.
 2016
 1084 C p. 140-149
10 p.
 article
11 Editorial Board 2016
 1084 C p. IFC-
1 p.
 article
12 Effect of hydrogen bonding on the spectroscopic properties of molecular complexes with aromatic rings as acceptors Zhao, Hailiang
 2016
 1084 C p. 126-132
7 p.
 article
13 Effects of spin–orbit coupling on the electronic states and spectroscopic properties of tellurium monoxide molecule – A theoretical study Chattopadhyaya, Surya
 2016
 1084 C p. 75-87
13 p.
 article
14 Expensive tripodal rotation in η6-chromium tricarbonyl complexes of phosphabenzenes-Insights from DFT study Kalpana, A.
 2016
 1084 C p. 103-108
6 p.
 article
15 First principles investigation on the electronic, magnetic and optical properties of Bi0.8M0.2Fe0.9Co0.1O3 (M=La, Gd, Er, Lu) Gao , Ning
 2016
 1084 C p. 36-42
7 p.
 article
16 Geometry and electronic structure of ultrafine/nanoparticle chromium clusters (Cr n , n =2–5) and their interaction with oxygen (triplet) and ethylene molecules: A DFT–NBO study Pakiari, Ali H.
 2016
 1084 C p. 169-178
10 p.
 article
17 How will the benzyne group –C6H4 affect the structure, electronic and optical properties of M3N@C80 (M=Sc, Y)? Li, Shengbin
 2016
 1084 C p. 17-24
8 p.
 article
18 Isotopic effect on the dynamics of the H/D+LiH/LiD reactions He, Xiaohu
 2016
 1084 C p. 188-195
8 p.
 article
19 Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides Uddin, Kabir M.
 2016
 1084 C p. 88-97
10 p.
 article
20 Møller–Plesset 2 and density functional theory studies of the interaction between aromatic compounds and Zn-porphyrins Añez, Rafael
 2016
 1084 C p. 133-139
7 p.
 article
21 Pseudospectral method of solution of the Schrödinger equation with non classical polynomials; the Morse and Pöschl–Teller (SUSY) potentials Shizgal, Bernie D.
 2016
 1084 C p. 51-58
8 p.
 article
22 Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os Demovič, Lukáš
 2016
 1084 C p. 157-161
5 p.
 article
23 Structure of water adsorbed in slit-shaped pores of silver iodide crystal Shevkunov, S.V.
 2016
 1084 C p. 1-16
16 p.
 article
24 The impact of increasing number of nitrogens and their sequences on the aromaticity of azacarbazole derivatives: A theoretical study Hamadi, Hosein
 2016
 1084 C p. 119-125
7 p.
 article
25 The mechanisms for triple gold(I)-catalyzed (4+1) cycloaddition of methylenecyclopropane with 7-naphthyl-1,3,5-cycloheptatriene: Insight into from density functional calculations Song, Zhijun
 2016
 1084 C p. 25-35
11 p.
 article
                             25 results found
 
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