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                             17 results found
no title author magazine year volume issue page(s) type
1 A theoretical study of intramolecular H–bonding and metal–ligand interactions in some complexes with bicyclic guanidine ligands Chahkandi, Mohammad
 2016
 1095 C p. 36-43
8 p.
 article
2 Comparison of p-type sensitizers with different electron-induced effects in dye-sensitized solar cells: A theoretical investigation Zhang, Fengying
 2016
 1095 C p. 118-124
7 p.
 article
3 Density functional theory study of α-cyanoacrylic acid adsorbed on rutile TiO2(110) surface Zhang, Yang
 2016
 1095 C p. 125-133
9 p.
 article
4 Density functional theory study of linear and non-linear optical properties of dihydroazulene-vinylheptafulvene photoswitches Nisa, Riffat Un
 2016
 1095 C p. 1-8
8 p.
 article
5 Density functional theory study on geometries, stability and electronic structures of CamMgn-mOn (m=1–2, n=2–10) clusters Zhao, Zhen
 2016
 1095 C p. 9-14
6 p.
 article
6 DFT and ab initio composite methods: Investigation of oxygen fluoride species Alsunaidi, Zainab H.A.
 2016
 1095 C p. 71-82
12 p.
 article
7 Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi’s catalyst Sheng, Xiao-Lan
 2016
 1095 C p. 134-141
8 p.
 article
8 Editorial Board 2016
 1095 C p. IFC-
1 p.
 article
9 Electronic properties of SrFeO2 doped by Ca and Ba: A first-principles study Jiang, Miao
 2016
 1095 C p. 112-117
6 p.
 article
10 Formation of thiophene sandwiches through cation–π interaction: A DFT study Deka, Bhabesh Chandra
 2016
 1095 C p. 83-92
10 p.
 article
11 Interaction between arginine conformers and Hofmeister halide anions Umadevi, P.
 2016
 1095 C p. 93-103
11 p.
 article
12 Ionization dynamics of orbitals and high-harmonic generation of N2 and CO molecules at the various XC potentials by TD-DFT Koushki, A.M.
 2016
 1095 C p. 104-111
8 p.
 article
13 Mechanism of formation of ketones by palladium-catalysed desulfitative reaction: A density functional theory study Wang, Qingqing
 2016
 1095 C p. 29-35
7 p.
 article
14 Methanol-mediated excited-state double proton transfer in 1H-pyrrolo[3,2-h]quinoline: Concerted or Sequential Mechanism? Ganguly, Aniruddha
 2016
 1095 C p. 65-70
6 p.
 article
15 Modified N-doped TiO2 anatase nanoparticle as an ideal O3 gas sensor: Insights from density functional theory calculations Abbasi, Amirali
 2016
 1095 C p. 15-28
14 p.
 article
16 The mechanisms of Large Stokes Shift and Fluorescence Quantum Yields in anilino substituted Rhodamine analogue: TICT and PICT Zhang, Zhiyong
 2016
 1095 C p. 44-53
10 p.
 article
17 Theoretical design of bicyclo[2.2.1]heptane derivatives for high-energy density compounds with low impact sensitivity Du, Mingran
 2016
 1095 C p. 54-64
11 p.
 article
                             17 results found
 
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