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                             30 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio study of breakdown of the Condon approximation in the F2Σ+–A2Π electronic transition of AlO Honjou, Nobumitsu
 2014
 1027 C p. 186-190
5 p.
 artikel
2 A computational investigation of product channels in the CH3O2 +F reaction Xiang, Tiancheng
 2014
 1027 C p. 112-115
4 p.
 artikel
3 Alkylation of guanine by formononetin nitrogen mustard derivatives: A DFT study Sinha, Sourab
 2014
 1027 C p. 135-141
7 p.
 artikel
4 Ammonia and hydrazine synthesis from [N2-W{(NHCH2CH2)3N}] and [AH]+[BH]− using Sivasankar catalytic cycle: DFT studies Baskaran, Sambath
 2014
 1027 C p. 73-78
6 p.
 artikel
5 An application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of hydrogen with methyl esters at the methoxy group Wang, Quan-De
 2014
 1027 C p. 103-111
9 p.
 artikel
6 An ONIOM study on the distribution, local structure and strength of Brönsted acid sites in FER zeolite Liu, Rui
 2014
 1027 C p. 5-10
6 p.
 artikel
7 Comparative computational investigation of the reaction mechanism for the hydrolytic deamination of cytosine, cytosine butane dimer and 5,6-saturated cytosine analogues Uddin, Kabir M.
 2014
 1027 C p. 91-102
12 p.
 artikel
8 Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin Liu, Chun-Guang
 2014
 1027 C p. 26-32
7 p.
 artikel
9 Density functional theory investigation on the structure and stability of Sc2B n (n =1–10) clusters Jia, Jianfeng
 2014
 1027 C p. 128-134
7 p.
 artikel
10 DFT study on structure and stability of MgB n ± m clusters Wu, Yang-Yang
 2014
 1027 C p. 151-159
9 p.
 artikel
11 DFT study on the organocatalytic carbonyl–olefin metathesis Zhang, Xiang
 2014
 1027 C p. 179-185
7 p.
 artikel
12 D3H →D3D transformation in monolayered TIS2: A theoretical study Ryzhikov, M.R.
 2014
 1027 C p. 125-127
3 p.
 artikel
13 Editorial Board 2014
 1027 C p. IFC-
1 p.
 artikel
14 Excellent response of the DFT study to the calculations of accurate relative pK a value of different benzo-substituted quinuclidines Kheirjou, Somayyeh
 2014
 1027 C p. 191-196
6 p.
 artikel
15 Exploration on structure and stability of polypropylene during heating and cooling processes in terms of molecular dynamics simulations Guan, Wenwen
 2014
 1027 C p. 142-150
9 p.
 artikel
16 Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y=H, CN, NC and X=H, CN, NC, OH, NH2, CH3): A theoretical study Esrafili, Mehdi D.
 2014
 1027 C p. 84-90
7 p.
 artikel
17 First principles studies on one-, two-, and three-photon absorption properties of a symmetric carbazole derivative both in gas phase and solution Liu, Yanli
 2014
 1027 C p. 53-61
9 p.
 artikel
18 First principles study on the influence of electronic configuration of M on Cu3NM: M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni Chen, Huangyu
 2014
 1027 C p. 33-38
6 p.
 artikel
19 Free energies of proton transfer by polar amino acid sidechain analogues anchored to the outer wall of single walled carbon nanotubes Abi, T.G.
 2014
 1027 C p. 19-25
7 p.
 artikel
20 Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study Latelli, Nadjia
 2014
 1027 C p. 39-45
7 p.
 artikel
21 Molecular dynamics simulations on inclusion complexes for chiral enantiomers with heterocyclic cyclodecapeptide Zhu, Yanyan
 2014
 1027 C p. 46-52
7 p.
 artikel
22 Reactivity and regioselectivity in the ring opening of 2-substituted non-activated aziridines: A density functional theory based analysis Baruah, Bhupen
 2014
 1027 C p. 197-202
6 p.
 artikel
23 Reactivity of the interior surface of (5,5) single-walled carbon nanotubes with and without a Stone–Wales defect Wang, Xin
 2014
 1027 C p. 160-164
5 p.
 artikel
24 Square- and hexa-cross sectional carbon and boron-nitride nanoneedles – A theoretical study Salehfar, S.
 2014
 1027 C p. 1-4
4 p.
 artikel
25 Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study Shi, Qiaocui
 2014
 1027 C p. 79-83
5 p.
 artikel
26 Structure and potential energy surface of Na+/0·(O2) n (n =1–3) complexes Dawoud, Jamal N.
 2014
 1027 C p. 62-72
11 p.
 artikel
27 The influence of substituent effect on noncovalent interactions in ternary complexes stabilized by hydrogen-bonding and halogen-bonding Domagała, Małgorzata
 2014
 1027 C p. 173-178
6 p.
 artikel
28 Theoretical calculations on the gas-phase thermal decomposition kinetics of selected thiomethyl chloroalkanes: A new insight of the mechanism Luiggi, Marniev
 2014
 1027 C p. 165-172
8 p.
 artikel
29 Theoretical study on mechanism of reactions of triarylphosphines with S-nitrosated proteins Wang, Chen
 2014
 1027 C p. 11-18
8 p.
 artikel
30 The theoretical assessment and prediction of CBr bond dissociation enthalpies Zheng, Wenrui
 2014
 1027 C p. 116-124
9 p.
 artikel
                             30 gevonden resultaten
 
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