| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of 4-substituted biphenyls in their minimum energy conformation: twist angles, structural variation, and substituent effects
|
Campanelli, Anna Rita
|
|
2013
|
24 |
3 |
p. 867-876
|
artikel
|
| 2 |
Aldo Domenicano and the structural chemistry of substituent effects: a personal tribute
|
Hargittai, Istvan
|
|
2012
|
24 |
3 |
p. 735-738
|
artikel
|
| 3 |
Conformational analysis of azepane, oxepane, silepane, phosphepane, thiepane and the azepanium cation by high level quantum mechanics
|
Dillen, Jan
|
|
2013
|
24 |
3 |
p. 751-762
|
artikel
|
| 4 |
Conformational composition of meta- and ortho-fluoro(trifluoromethoxy)benzene as studied by vibrational spectroscopy
|
Khristenko, L. V.
|
|
2013
|
24 |
3 |
p. 775-787
|
artikel
|
| 5 |
Conformational preferences of fluorocyclohexane and 1-fluoro-1-silacyclohexane molecules: ab initio study and NBO analysis
|
Belyakov, Alexander V.
|
|
2013
|
24 |
3 |
p. 763-768
|
artikel
|
| 6 |
Conformational properties of 1-methyl-1-germacyclohexane: low-temperature NMR and quantum chemical calculations
|
Jonsdottir, Nanna Rut
|
|
2013
|
24 |
3 |
p. 769-774
|
artikel
|
| 7 |
Do halogen and methyl substituents have electronic effects on the structures of simple disilanes? An experimental and theoretical study of the molecular structures of the series X3SiSiMe3 (X = H, F, Cl and Br)
|
Atkinson, Sandra J.
|
|
2013
|
24 |
3 |
p. 851-857
|
artikel
|
| 8 |
Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12−: its monoiodo derivatives with and without C5v symmetry
|
Hnyk, Drahomír
|
|
2013
|
24 |
3 |
p. 927-932
|
artikel
|
| 9 |
Experimental and in silico characterization of a biologically active inosose
|
Pistarà, Venerando
|
|
2013
|
24 |
3 |
p. 955-965
|
artikel
|
| 10 |
Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide
|
Wann, Derek A.
|
|
2012
|
24 |
3 |
p. 827-835
|
artikel
|
| 11 |
Group 14 structural variations: perhalo derivatives of the “dimetallenes”: dicarbenes, disilenes, digermenes, distannenes, and diplumbenes
|
Varga, Zoltán
|
|
2013
|
24 |
3 |
p. 837-850
|
artikel
|
| 12 |
Introduction: a tribute to Professor Aldo Domenicano
|
Campanelli, Anna Rita
|
|
2013
|
24 |
3 |
p. 739-740
|
artikel
|
| 13 |
Molecular conformational structures of 2-fluorobenzoyl chloride, 2-chlorobenzoyl chloride, and 2-bromobenzoyl chloride by gas electron diffraction and normal coordinate analysis aided by quantum chemical calculations
|
Johansen, Tore H.
|
|
2013
|
24 |
3 |
p. 789-805
|
artikel
|
| 14 |
Molecular structure and barriers to internal rotation of α-naphthalenesulfonyl chloride: a study by gas-phase electron diffraction and quantum chemical calculations
|
Giricheva, Nina I.
|
|
2013
|
24 |
3 |
p. 819-826
|
artikel
|
| 15 |
Structural variation, π-charge transfer, and transmission of electronic substituent effects in (E)-β-substituted styrenes: a quantum chemical study
|
Campanelli, Anna Rita
|
|
2013
|
24 |
3 |
p. 859-866
|
artikel
|
| 16 |
Structure–activity relationships of the antiviral D4T and seven 4′-substituted derivatives using MP2 and DFT methods
|
Palafox, M. Alcolea
|
|
2013
|
24 |
3 |
p. 967-980
|
artikel
|
| 17 |
Structure and energetic properties of 1,5-dinitrobiuret
|
Suntsova, Marina A.
|
|
2012
|
24 |
3 |
p. 745-750
|
artikel
|
| 18 |
Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study
|
Giampaolo, Alessia Di
|
|
2013
|
24 |
3 |
p. 945-953
|
artikel
|
| 19 |
Substituent effect on geometric and electronic structure of benzenesulfonic acid: gas-phase electron diffraction and quantum chemical studies of 4-CH3C6H4SO3H and 3-NO2C6H4SO3H molecules
|
Giricheva, Nina I.
|
|
2013
|
24 |
3 |
p. 807-818
|
artikel
|
| 20 |
Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study
|
Bellagamba, Marco
|
|
2013
|
24 |
3 |
p. 933-943
|
artikel
|
| 21 |
The behavior of silicalite-1 under high pressure conditions studied by computational simulation
|
Torres, Carlos
|
|
2013
|
24 |
3 |
p. 909-915
|
artikel
|
| 22 |
The molecular structure, bonding, and energetics of oxovanadium phthalocyanine: an experimental and computational study
|
Tverdova, Natalya V.
|
|
2013
|
24 |
3 |
p. 883-890
|
artikel
|
| 23 |
The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione indium: gas-phase electron diffraction and quantum chemical calculations
|
Belova, N. V.
|
|
2013
|
24 |
3 |
p. 901-908
|
artikel
|
| 24 |
The molecular structures of tris(dipivaloylmethanato)chromium and tris(dipivaloylmethanato)cobalt determined by gas electron diffraction and density functional theory calculations
|
Tverdova, Natalya V.
|
|
2013
|
24 |
3 |
p. 891-900
|
artikel
|
| 25 |
Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2
|
Kovács, Attila
|
|
2013
|
24 |
3 |
p. 917-925
|
artikel
|
| 26 |
The structure of μ-oxo dimer of aluminium(III) porphyrin: a theoretical study
|
Zakharov, Alexander V.
|
|
2013
|
24 |
3 |
p. 877-881
|
artikel
|
| 27 |
What are the enthalpy of formation and the stabilization energy of acrolein?
|
Lewars, Errol
|
|
2012
|
24 |
3 |
p. 741-744
|
artikel
|
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