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 |