Digitale Bibliotheek
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                             43 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation Li, Qiang
2014
20 9 p. 1-9
artikel
2 Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds Sharma, Ashwani
2014
20 9 p. 1-9
artikel
3 Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a) Rodrigues, Gessenildo Pereira
2014
20 9 p. 1-8
artikel
4 A computational study of hydrogen bonds in intermolecular systems of high complexity: arachno-pentaborane(11)···Y with Y = O2 and N2 Zabardasti, Abedin
2014
20 9 p. 1-9
artikel
5 Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride Olmo, Lourdes del
2014
20 9 p. 1-9
artikel
6 An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors Aboelnga, M. M.
2014
20 9 p. 1-17
artikel
7 B2(BO)60/- and B2(BS) 60/- doubly bridged structures containing BO or BS as ligands Li, Da-Zhi
2014
20 9 p. 1-6
artikel
8 Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction Pascucci, B.
2014
20 9 p. 1-11
artikel
9 Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotube Shukla, Manoj K.
2014
20 9 p. 1-6
artikel
10 Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model Turan, Başak
2014
20 9 p. 1-13
artikel
11 Construction and conformational behavior of peptoids with cis-amide bond geometry: design of a peptoid with alternate φ, ψ values of inverse PP-II/PP-II and PP-I structures Nandel, Fateh Singh
2014
20 9 p. 1-9
artikel
12 Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4−nYn (n = 0–4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds Maldonado, Alejandro F.
2014
20 9 p. 1-15
artikel
13 DFT study of the per-6-amino-β-cyclodextrin as catalyst in synthesis of 2-aryl-2,3-dihydro-4-quinolones Wan, Yali
2014
20 9 p. 1-6
artikel
14 Double coned inverse sandwich complexes [M-(η4-C4H4)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability Hatua, Kaushik
2014
20 9 p. 1-10
artikel
15 Effect of electric field on the microcosmic properties of cation compound containing 2,2,6,6-tetramethyl-1-piperidinyloxy and imidazole unit Mao, Shu-Cai
2014
20 9 p. 1-8
artikel
16 Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses Vidal, Isaac
2014
20 9 p. 1-7
artikel
17 Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach Silva, M. X.
2014
20 9 p. 1-9
artikel
18 Investigations into the nature of halogen- and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide Wu, Junyong
2014
20 9 p. 1-5
artikel
19 Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery Cerón-Carrasco, José P.
2014
20 9 p. 1-8
artikel
20 Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study Zhang, Xing-hui
2014
20 9 p. 1-11
artikel
21 Molecular dynamics comparison of E. coli WrbA apoprotein and holoprotein Reha, David
2014
20 9 p. 1-14
artikel
22 Molecular modeling in dioxane methanol interaction Sharma, Dipti
2014
20 9 p. 1-10
artikel
23 Molecular simulation of Tyr105 phosphorylated pyruvate kinase M2 to understand its structure and dynamics Kalaiarasan, Ponnusamy
2014
20 9 p. 1-12
artikel
24 Polarizability of neutral copper clusters Jaque, Pablo
2014
20 9 p. 1-8
artikel
25 Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives Wu, Qiong
2014
20 9 p. 1-9
artikel
26 Quantum dynamics study of H + DBr and D + HBr reaction Zhang, Ai Jie
2014
20 9 p. 1-8
artikel
27 Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom–metal interaction Rosli, Ahmad Nazmi
2014
20 9 p. 1-13
artikel
28 Retraction Note: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants Pan, Tongyan
2014
20 9 p. 1
artikel
29 Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface Sahu, Pooja
2014
20 9 p. 1-12
artikel
30 Structural basis of valmerins as dual inhibitors of GSK3β/CDK5 Li, Xiaolong
2014
20 9 p. 1-11
artikel
31 Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis Ortega, Pilar Gema Rodríguez
2014
20 9 p. 1-11
artikel
32 Substituent effects on cooperativity of pnicogen bonds Esrafili, Mehdi D.
2014
20 9 p. 1-9
artikel
33 The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers Li, Yong
2014
20 9 p. 1-5
artikel
34 The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux Giri, Santanab
2014
20 9 p. 1-9
artikel
35 Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF2CHFCl+Cl Bai, Fengyang
2014
20 9 p. 1-11
artikel
36 Theoretical investigation on the atmospheric fate of CF3C(O)OCH2O radical: alpha-ester rearrangement vs oxidation at 298 K Mishra, Bhupesh Kumar
2014
20 9 p. 1-7
artikel
37 Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets Rastegar, Somayeh. F.
2014
20 9 p. 1-6
artikel
38 Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents Huang, Pin-Wen
2014
20 9 p. 1-6
artikel
39 Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates Escamilla-Roa, Elizabeth
2014
20 9 p. 1-15
artikel
40 Theoretical study on the chemical mechanism of enoyl-CoA hydratase and the form of inhibitor binding Cui, Xiaobin
2014
20 9 p. 1-12
artikel
41 Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models Hernández-Haro, N.
2014
20 9 p. 1-10
artikel
42 The reaction mechanisms and kinetics of CF3CHFOCH3 and CHF2CHFOCF3 with atomic chlorine: a computational study Liu, Fang-Yu
2014
20 9 p. 1-9
artikel
43 Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions Cardoso, Daniely V. V.
2014
20 9 p. 1-9
artikel
                             43 gevonden resultaten
 
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