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                             35 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio study on the low-lying potential energy curves of the diatomic cesium iodide cation (CsI+) Kurosaki, Yuzuru
 2012
 999 C p. 239-245
7 p.
 artikel
2 Accurate pK a calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods Abul Kashem Liton, M.
 2012
 999 C p. 1-6
6 p.
 artikel
3 A computational study on the competing intramolecular amidation and aziridination reactions catalyzed by dirhodium tetracarboxylate Lin, Xufeng
 2012
 999 C p. 74-82
9 p.
 artikel
4 AH⋯π hydrogen bonding to acetylene and benzene: The role of intramolecular coupling Jantimapornkij, Patcharawee
 2012
 999 C p. 231-238
8 p.
 artikel
5 A Hirshfeld-I interpretation of the local moment composition of the quadrupole moments of the halogenated acetylenes FCCF, ClCCCl, BrCCBr, and ICCI Harrison, James F.
 2012
 999 C p. 83-88
6 p.
 artikel
6 A natural bond orbital analysis of carbanions Sauers, Ronald R.
 2012
 999 C p. 43-47
5 p.
 artikel
7 Atmospheric reaction of OH radicals with 2-methyl-3-buten-2-ol (MBO): Quantum chemical investigation on the reaction mechanism Du, Benni
 2012
 999 C p. 109-120
12 p.
 artikel
8 Bonding properties and isomeric conversion pathways from exohedral to endohedral BeGe8 clusters Hung, Yu-Ming
 2012
 999 C p. 154-161
8 p.
 artikel
9 Building blocks and formation thermodynamics of α-Keggin-type [PW12O40]3− anion Lang, Zhong-Ling
 2012
 999 C p. 66-73
8 p.
 artikel
10 Carbonyl versus butadiene dissociation in binuclear butadiene cobalt carbonyls Fan, Qunchao
 2012
 999 C p. 129-137
9 p.
 artikel
11 CASPT2 study on HAlN and HNAl radicals Pei, Yu-Wei
 2012
 999 C p. 126-128
3 p.
 artikel
12 Comment on ‘Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods’ [Comput. Theoret. Chem. 983 (2012) 83–87] Ehrlich, S.
 2012
 999 C p. 152-153
2 p.
 artikel
13 COSMO-DFTr study of cellulose fragments: Structural features, relative energy, and hydration energies Schnupf, Udo
 2012
 999 C p. 138-151
14 p.
 artikel
14 Density functional dependence of molecular geometries in lanthanide(III) complexes relevant to bioanalytical and biomedical applications Roca-Sabio, Adrián
 2012
 999 C p. 93-104
12 p.
 artikel
15 Density-functional study of Li x MoS2 intercalates (0⩽ x ⩽1) Enyashin, Andrey N.
 2012
 999 C p. 13-20
8 p.
 artikel
16 Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis da Costa, Leonardo M.
 2012
 999 C p. 7-12
6 p.
 artikel
17 DFT/B3LYP study of the substituent effects on the reaction enthalpies of the antioxidant mechanisms of Indole-3-Carbinol derivatives in the gas-phase and water Najafi, Meysam
 2012
 999 C p. 34-42
9 p.
 artikel
18 DFT study of CO 4 2 - and CO 5 2 - relevant to oxygen reduction with the presence of molten carbonate in solid oxide fuel cells Qin, Changyong
 2012
 999 C p. 179-183
5 p.
 artikel
19 DFT study on stability and structure of bimetallic Au m Pd n (N =38, 55, 79, N = m + n, m/n ≈2:1 and 5:1) clusters Liu, Xuejing
 2012
 999 C p. 246-250
5 p.
 artikel
20 Editorial Board 2012
 999 C p. IFC-
1 p.
 artikel
21 Energetic and vibrational assignment of tautomerizm of (Hydroxyphosphino)silanethione: A theoretical study Ahmed, Abdulhakim A.
 2012
 999 C p. 251-258
8 p.
 artikel
22 Interaction of second-row dicarbides with molecular oxygen: A theoretical study Sahu, Sridhar
 2012
 999 C p. 184-189
6 p.
 artikel
23 Investigation of origin of stereo-selectivity of BF3·Et2O-promoted allylboration of aldehydes in the presence of (R)-pinanediol by computational method Ghadari, Rahim
 2012
 999 C p. 28-33
6 p.
 artikel
24 Molecular interactions between pillar[5]arene and bis(pyridinium) derivatives Peerannawar, Swarada R.
 2012
 999 C p. 169-178
10 p.
 artikel
25 Nature of the Te⋯N intramolecular interaction in organotellurium compounds. A theoretical investigation by NBO and AIM methods Behera, Raghu Nath
 2012
 999 C p. 215-224
10 p.
 artikel
26 Nonclassical fullerene C22H22 doped with transition metal atoms (ScNi): Density functional calculations Tang, Chunmei
 2012
 999 C p. 225-230
6 p.
 artikel
27 On the applicability of the molecular dynamics SCC-DFTB treatment on optical spectra simulations for thiophene and phenyl containing oligomers Lukeš, Vladimír
 2012
 999 C p. 55-65
11 p.
 artikel
28 On the structures, stabilities, and potential energy surfaces of planar B n N (n =1–6) clusters Cui, Wenwen
 2012
 999 C p. 190-202
13 p.
 artikel
29 Possible dimers of hypochlorous acid (HOCl) arising from hydrogen- and halogen-bond interactions Zhang, Zhifei
 2012
 999 C p. 48-54
7 p.
 artikel
30 Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(100) with temperature evolution Wang, Houyuan
 2012
 999 C p. 162-168
7 p.
 artikel
31 Study on structure, sensitivity and mechanical properties of HMX and HMX-based PBXs with molecular dynamics simulation Xiao, Ji Jun
 2012
 999 C p. 21-27
7 p.
 artikel
32 Theoretical calculations on rhodium(III)-Cp* catalyzed asymmetric transfer hydrogenation of acetophenone using monosulfonamide ligands derived from (1R,2R)-diaminocyclohexane Madrigal, Domingo
 2012
 999 C p. 105-108
4 p.
 artikel
33 Theoretical investigation of the substituent effects in the conformational isomerism of bromoalkoxycyclohexanes Silla, Josué M.
 2012
 999 C p. 89-92
4 p.
 artikel
34 Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect Zhang, Ai-Dong
 2012
 999 C p. 121-125
5 p.
 artikel
35 Theoretical study of electric current in DNA base molecules trapped between nanogap electrodes Doi, Kentaro
 2012
 999 C p. 203-214
12 p.
 artikel
                             35 gevonden resultaten
 
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