| 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
|
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