| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8 and (OCSe)2–8
|
Esrafili, Mehdi D.
|
|
2014
|
26 |
1 |
p. 199-206
|
artikel
|
| 2 |
A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO2(110) surface nano-cluster
|
Housaindokht, Mohammad Reza
|
|
2014
|
26 |
1 |
p. 87-96
|
artikel
|
| 3 |
Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications
|
Tavakol, Hossein
|
|
2014
|
26 |
1 |
p. 151-158
|
artikel
|
| 4 |
A new strategy to tune the BNNT band gap upon adsorption of nitrobenzene and its p-substituted derivatives
|
Singla, Preeti
|
|
2014
|
26 |
1 |
p. 239-246
|
artikel
|
| 5 |
Aromatic amino acids adsorption on graphyne: a density functional theory study
|
Majidi, R.
|
|
2014
|
26 |
1 |
p. 5-10
|
artikel
|
| 6 |
Atmospheric nucleation precursors catalyzed isomerization of CH2SH to CH3S: mechanisms and topological analysis
|
Cao, Jia
|
|
2014
|
26 |
1 |
p. 261-268
|
artikel
|
| 7 |
A topological pattern for understanding the structures of boranes and borane analog compounds
|
Liao, Rongbao
|
|
2014
|
26 |
1 |
p. 353-364
|
artikel
|
| 8 |
Effect of the Stone–Wales (SW) defect on the response of BNNT to axial tension and compression: a quantum chemical study
|
Roohi, Hossein
|
|
2014
|
26 |
1 |
p. 11-22
|
artikel
|
| 9 |
Ethanolamine: conformational diversity
|
Novakovskaya, Yulia V.
|
|
2014
|
26 |
1 |
p. 177-187
|
artikel
|
| 10 |
Even–odd effect in the co-crystals of pyrazine and dicarboxylic acids
|
Dutkiewicz, Grzegorz
|
|
2014
|
26 |
1 |
p. 247-259
|
artikel
|
| 11 |
Gas phase ionization energies of some important unsaturated steroids
|
Abyar, F.
|
|
2014
|
26 |
1 |
p. 71-86
|
artikel
|
| 12 |
Investigation on the inclusion of diclofenac with β-cyclodextrin: a molecular modeling approach
|
Sahra, Khalil
|
|
2014
|
26 |
1 |
p. 61-69
|
artikel
|
| 13 |
Paul von Ragué Schleyer (1930–2014)
|
Hargittai, Istvan
|
|
2015
|
26 |
1 |
p. 1-4
|
artikel
|
| 14 |
Pyrene is not an appropriate model for miniature graphene in edge-functionalization
|
Agranat, Israel
|
|
2014
|
26 |
1 |
p. 121-135
|
artikel
|
| 15 |
Radical-mediated graft modification of polyethylene models with vinyltrimethoxysilane: a theoretical analysis
|
Liotta, Charles. L.
|
|
2014
|
26 |
1 |
p. 97-107
|
artikel
|
| 16 |
Scale of relative Lewis acidities of methyltrioxorhenium and its mono- and bisperoxo derivatives from their equilibria with pyridines; a density functional theory study
|
Sedaghatzadeh, Vahideh
|
|
2014
|
26 |
1 |
p. 35-45
|
artikel
|
| 17 |
Structures and stabilities of asymmetrical dimer radical cation systems (AH3–H2O)+ (A=N, P, As)
|
Ji, Li Fei
|
|
2014
|
26 |
1 |
p. 109-119
|
artikel
|
| 18 |
Supertetrahedral B80H20, C80H20, and Al80H20 analogs of dodecahedrane and their substituted molecules
|
Minyaev, Ruslan M.
|
|
2014
|
26 |
1 |
p. 223-229
|
artikel
|
| 19 |
Synthesis, X-ray diffraction, and density functional studies of tin(IV) compounds containing a pincer-type SNS ligand
|
Mejia-Rivera, Fernando J.
|
|
2014
|
26 |
1 |
p. 189-198
|
artikel
|
| 20 |
Tautomerism and mechanism of intramolecular proton transfer under the gas phase and micro-hydrated solvent conditions: biuret as a case study
|
Hajipour, Abdol Reza
|
|
2014
|
26 |
1 |
p. 159-169
|
artikel
|
| 21 |
The cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes
|
Lang, Ting
|
|
2014
|
26 |
1 |
p. 213-221
|
artikel
|
| 22 |
The influence of the hydroxy and methoxy functional groups on the energetic and structural properties of naphthaldehyde as evaluated by both experimental and computational methods
|
Amaral, Luísa M. P. F.
|
|
2014
|
26 |
1 |
p. 137-149
|
artikel
|
| 23 |
The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process
|
Krámos, Balázs
|
|
2014
|
26 |
1 |
p. 279-300
|
artikel
|
| 24 |
Theoretical investigation of H···F and H···H intermolecular interactions of nido-CB4H8 with HF molecule
|
Derikvand, Zohreh
|
|
2014
|
26 |
1 |
p. 207-211
|
artikel
|
| 25 |
Theoretical investigation of the 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene (exTTF) dimer
|
Denis, Pablo A.
|
|
2014
|
26 |
1 |
p. 171-176
|
artikel
|
| 26 |
Theoretical investigation of the N → Sn coordination in (Me3SnCN)2
|
Matczak, Piotr
|
|
2014
|
26 |
1 |
p. 301-318
|
artikel
|
| 27 |
Theoretical study of molecular interactions of sulfoximine with hypohalous acids HOF, HOCl, and HOBr
|
Kakanejadifard, Ali
|
|
2014
|
26 |
1 |
p. 23-33
|
artikel
|
| 28 |
Theoretical study of the hydrolysis of chlorosilane
|
Szabó, Gergő
|
|
2014
|
26 |
1 |
p. 231-238
|
artikel
|
| 29 |
Theoretical study of the substituent effects on O–H BDE of trans-resveratrol derivatives in water and benzene: NBO analysis of intramolecular hydrogen bonds
|
Nazarparvar, Elyas
|
|
2014
|
26 |
1 |
p. 47-59
|
artikel
|
| 30 |
Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC·HCl·2H2O and its complex [Fe(PLTSC)Cl2(H2O)]Cl
|
Ivković, Sonja A.
|
|
2014
|
26 |
1 |
p. 269-277
|
artikel
|
| 31 |
Variations of bistricyclic aromatic enes: mono-bridged tetraarylethene naphthologs
|
Assadi, Naela
|
|
2014
|
26 |
1 |
p. 319-352
|
artikel
|
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