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                             26 results found
no title author magazine year volume issue page(s) type
1 Ab initio study on the resonance effect in the hydrogen- and halogen-bonded complexes of hypohalous acids with formamide and its derivatives Liu, Tao
 2011
 974 1-3 p. 1-8
8 p.
 article
2 Analyzing the efficiency in intramolecular amide hydrolysis of Kirby’s N-alkylmaleamic acids – A computational approach Karaman, Rafik
 2011
 974 1-3 p. 133-142
10 p.
 article
3 A theoretical study of the conformation of 2,2′-bifuran, 2,2′-bithiophene, 2,2′-bitellurophene and mixed derivatives: Chalcogen–chalcogen interactions or dipole–dipole effects? Sánchez-Sanz, Goar
 2011
 974 1-3 p. 37-42
6 p.
 article
4 Characterization of O–H⋯O interactions in linear and cyclic clusters of boric acid: An ab initio, DFT, QTAIM and NBO study Esrafili, Mehdi D.
 2011
 974 1-3 p. 66-75
10 p.
 article
5 Comparative structural studies of T-20 analogues using molecular dynamics Singh, Parvesh
 2011
 974 1-3 p. 122-132
11 p.
 article
6 Conformational behaviors of 1,7-dioxa-spiro[5,5]undecane and its dithia and diselena analogs in relation to the anomeric effect: A hybrid-DFT, ab initio MO study and NBO interpretation Nori-Shargh, Davood
 2011
 974 1-3 p. 79-85
7 p.
 article
7 Corrigendum to “Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis” [Comput. Theor. Chem. 964 (2011) 116–120] Richter, Wagner E.
 2011
 974 1-3 p. 180-
1 p.
 article
8 Designing bis(phosphaalkenyl)germylenes and their tungsten complexes – A theoretical study Kocsor, Tibor-Gabor
 2011
 974 1-3 p. 117-121
5 p.
 article
9 Editorial Board 2011
 974 1-3 p. i-
1 p.
 article
10 Evaluation of molecular radial distribution function and solvent-excluded volume with the numerical integration of the union of spheres Vchirawongkwin, Saowapak
 2011
 974 1-3 p. 26-30
5 p.
 article
11 Formation of heavy adducts in esterification of acrylic acid: A DFT study Ostrowski, Sławomir
 2011
 974 1-3 p. 100-108
9 p.
 article
12 How does electron delocalization affect the electronic energy? A survey of neutral poly-nitrogen clusters Najafpour, Jamshid
 2011
 974 1-3 p. 86-91
6 p.
 article
13 Mechanistic insight into the DPPH radical-scavenging activity of hydroxystilbene derivatives Shen, Liang
 2011
 974 1-3 p. 159-162
4 p.
 article
14 Quantum mechanical study of substituted phenoxathiin II: A study of the structure of phenoxathiin diazonium compounds Gad El-karim, Iman A.
 2011
 974 1-3 p. 92-99
8 p.
 article
15 Resolving the mechanistic origins of E/Z-selectivity differences for the ortho-aryl-Claisen [3,3]-sigmatropic rearrangement through DFT calculations Ramadhar, Timothy R.
 2011
 974 1-3 p. 76-78
3 p.
 article
16 Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case Zazza, Costantino
 2011
 974 1-3 p. 109-116
8 p.
 article
17 Structural and electronic properties of a single C chain doped zigzag AlN nanoribbon Qi, Yao-Yao
 2011
 974 1-3 p. 151-158
8 p.
 article
18 Structural properties and the effect of interaction of alkali (Li+, Na+, K+) and alkaline earth (Be2+, Mg2+, Ca2+) metal cations with G and SG-tetrads Deepa, P.
 2011
 974 1-3 p. 57-65
9 p.
 article
19 Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study Wang, Chuan-Ming
 2011
 974 1-3 p. 52-56
5 p.
 article
20 Survey of main group compounds (HBr) at the Gaussian-4 level of theory: Adiabatic ionization energies and enthalpies of formation Rayne, Sierra
 2011
 974 1-3 p. 163-179
17 p.
 article
21 The 1-deazapurine derivatives, tautomerism, substituent effect, and aromaticity: A computational study Jarończyk, Małgorzata
 2011
 974 1-3 p. 9-15
7 p.
 article
22 Theoretical investigation of the XHgXeX and HHgXeX (X=F, Cl, Br) compounds Liu, Guoqun
 2011
 974 1-3 p. 31-36
6 p.
 article
23 Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase Wang, Cui-Lan
 2011
 974 1-3 p. 43-51
9 p.
 article
24 Theoretical views on the cycle reaction of N2O (1Σ+)+NH3 (1A1)+O2 1 Σ g + catalyzed by Fe+ and utilizing the energy span model to study its kinetic information Nian, Jing-Yan
 2011
 974 1-3 p. 143-150
8 p.
 article
25 The structural stability of polyhydroxylated C60(OH)24: Density functional theory characterizations He, Hongqing
 2011
 974 1-3 p. 16-20
5 p.
 article
26 Tuning the electronic properties of doped bilayer graphene with small structural changes Denis, Pablo A.
 2011
 974 1-3 p. 21-25
5 p.
 article
                             26 results found
 
 Koninklijke Bibliotheek - National Library of the Netherlands