nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde
|
Raissi, Heidar |
|
2011 |
966 |
1-3 |
p. 299-305 7 p. |
artikel |
2 |
A computational insight into the photophysics of a potent UV absorber Tinuvin P: Critical evaluation of the role of charge transfer interaction and topological properties of the intramolecular hydrogen bonding
|
Paul, Bijan Kumar |
|
2011 |
966 |
1-3 |
p. 250-258 9 p. |
artikel |
3 |
Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines
|
Ebrahimi, A. |
|
2011 |
966 |
1-3 |
p. 31-37 7 p. |
artikel |
4 |
A DFT investigation of the effects of doped Pb atoms on Pdn clusters (13⩽ n ⩽116)
|
Wei, Lu |
|
2011 |
966 |
1-3 |
p. 375-382 8 p. |
artikel |
5 |
A DFT study of two-state reactivity on the reaction of N2O with Sc+ in the gas phase
|
Zhang, Jian-Hui |
|
2011 |
966 |
1-3 |
p. 352-356 5 p. |
artikel |
6 |
A DFT study on the mechanisms of tungsten-catalyzed Baeyer–Villiger reaction using hydrogen peroxide as oxidant
|
Jin, Peng |
|
2011 |
966 |
1-3 |
p. 207-212 6 p. |
artikel |
7 |
A QM/MM study on the last two steps of the catalytic cycle of acetohydroxyacid synthase
|
Jaña, Gonzalo |
|
2011 |
966 |
1-3 |
p. 159-166 8 p. |
artikel |
8 |
Are extended structures based on C 5 2 - building block viable?
|
Hashjin, Shahin Sowlati |
|
2011 |
966 |
1-3 |
p. 91-96 6 p. |
artikel |
9 |
Aromaticity of the planar quadrilateral CN2O2− dianion in the MCN2O− (M=Li, Na, K, Rb, and Cs) and MCN2O (M=Be, Mg, Ca, Sr, and Ba) clusters
|
Jin, Biao |
|
2011 |
966 |
1-3 |
p. 9-13 5 p. |
artikel |
10 |
Assessment of dynamic properties of water around a monovalent ion: A classical molecular dynamics simulation study
|
Kurisaki, Ikuo |
|
2011 |
966 |
1-3 |
p. 26-30 5 p. |
artikel |
11 |
A theoretical study of the conformation, basicity and NMR properties of 2,2′-, 3,3′- and 4,4′-bipyridines and their conjugated acids
|
Alkorta, Ibon |
|
2011 |
966 |
1-3 |
p. 334-339 6 p. |
artikel |
12 |
Basis set effects on the prediction accuracy of relative acidity constants of primary and secondary amines
|
Behjatmanesh-Ardakani, R. |
|
2011 |
966 |
1-3 |
p. 54-61 8 p. |
artikel |
13 |
Comparative study of the electrostatic potential of perfect and defective single-walled carbon nanotubes
|
Wang, Dong-Lai |
|
2011 |
966 |
1-3 |
p. 1-8 8 p. |
artikel |
14 |
Comparison between the two different forms of iron(IV)-oxo porphyrin and the effects of neutral axial ligand on their catalysis: A theoretical study
|
Sun, Yong |
|
2011 |
966 |
1-3 |
p. 62-69 8 p. |
artikel |
15 |
Density-functional study of the sign preference of the binding of 1-propanol to tungsten oxide seed particles
|
Ruusuvuori, Kai |
|
2011 |
966 |
1-3 |
p. 322-327 6 p. |
artikel |
16 |
DFT studies on Meisenheimer rearrangement
|
Zhang, Xiang |
|
2011 |
966 |
1-3 |
p. 383-390 8 p. |
artikel |
17 |
DFT study of geometrical and vibrational features of small amino acids with polar side chains in hydrated media: L-Threonine and L-Serine
|
Nsangou, M. |
|
2011 |
966 |
1-3 |
p. 364-374 11 p. |
artikel |
18 |
DFT study on the one-electron reduction of CF3X (X=Cl, Br, I) molecules
|
Ignaczak, Anna |
|
2011 |
966 |
1-3 |
p. 340-351 12 p. |
artikel |
19 |
Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs)
|
Bankiewicz, Barbara |
|
2011 |
966 |
1-3 |
p. 113-119 7 p. |
artikel |
20 |
Editorial Board
|
|
|
2011 |
966 |
1-3 |
p. i- 1 p. |
artikel |
21 |
Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory
|
Oftadeh, M. |
|
2011 |
966 |
1-3 |
p. 20-25 6 p. |
artikel |
22 |
Electronic structure and bonding characters of the two lowest states of copper, silver, and gold monocarbides
|
Li, Zhongjun |
|
2011 |
966 |
1-3 |
p. 97-104 8 p. |
artikel |
23 |
Estimations of activation and enthalpies of reaction for HONO elimination from C2–C4 mononitroalkanes: A theoretical study
|
Khrapkovskii, Grigorii M. |
|
2011 |
966 |
1-3 |
p. 265-271 7 p. |
artikel |
24 |
Evaluation of polarizable continuum model for the prediction of vibrational frequencies of biomimetic molecules in solution
|
Bouteiller, Yves |
|
2011 |
966 |
1-3 |
p. 220-224 5 p. |
artikel |
25 |
Genetic algorithm density functional theory study of crown ether–dibenzylammonium [2]pseudorotaxanes
|
Klipfel, Marco |
|
2011 |
966 |
1-3 |
p. 186-193 8 p. |
artikel |
26 |
Heats of formation and hydrogenation of fused bicyclic benzene isomers: The use of Ring Conserving Isodesmic Reactions
|
Lories, Xavier |
|
2011 |
966 |
1-3 |
p. 244-249 6 p. |
artikel |
27 |
High-efficiency storage of lithium with single-walled carbon nanotubes
|
Tian, Li-Xia |
|
2011 |
966 |
1-3 |
p. 105-112 8 p. |
artikel |
28 |
Hydrogen bond interactions in hydrated acetylsalicylic acid
|
Karthika, M. |
|
2011 |
966 |
1-3 |
p. 167-179 13 p. |
artikel |
29 |
Metal encapsulation mediated planar to three dimensional structural transformation in Au-clusters: The venus flytrap effect
|
Nijamudheen, A. |
|
2011 |
966 |
1-3 |
p. 133-136 4 p. |
artikel |
30 |
Molecular design and theoretical study of one- and two-photon absorption properties for trinaphthylamine-centered pseudo octupolar molecules
|
Yang, Zhao-Di |
|
2011 |
966 |
1-3 |
p. 272-277 6 p. |
artikel |
31 |
Molecular electrostatic potentials in Cucurbit[n]uril (n =13–16) hosts
|
Peerannawar, Swarada R. |
|
2011 |
966 |
1-3 |
p. 154-158 5 p. |
artikel |
32 |
On the stabilization of the sulfate dianion by sulfur dioxide in the gas phase. Theoretical studies on structure and stability of S n O2 n +2 anions, n =1–4
|
Chan, Justin |
|
2011 |
966 |
1-3 |
p. 225-231 7 p. |
artikel |
33 |
Optical and magneto-optical properties of SWCNT crystal
|
Yaghobi, M. |
|
2011 |
966 |
1-3 |
p. 306-310 5 p. |
artikel |
34 |
Pesticide interaction with environmentally important cations: A theoretical study of atrazine
|
Bessac, Fabienne |
|
2011 |
966 |
1-3 |
p. 284-298 15 p. |
artikel |
35 |
Predicting organic thin-film transistor carrier type from single molecule calculations
|
Subhas, Adam V. |
|
2011 |
966 |
1-3 |
p. 70-74 5 p. |
artikel |
36 |
Prediction of a stable free standing nitrogen oligomer
|
Owens, Frank J. |
|
2011 |
966 |
1-3 |
p. 137-139 3 p. |
artikel |
37 |
Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges
|
Cukrowski, Ignacy |
|
2011 |
966 |
1-3 |
p. 213-219 7 p. |
artikel |
38 |
Quantum chemical study of structures, electronic spectrum, and nonlinear optical properties of polynuclear lithium compounds
|
Qin, Chunsheng |
|
2011 |
966 |
1-3 |
p. 14-19 6 p. |
artikel |
39 |
Quantum mechanical modeling of a tripodal [2]rotaxane and its binding to TiO2
|
Lee, Choongkeun |
|
2011 |
966 |
1-3 |
p. 180-185 6 p. |
artikel |
40 |
Regulating function of alkali metal on the strength of OH⋯O hydrogen bond in phenol–water complex: Weak to strong and strong to weak
|
An, Xiulin |
|
2011 |
966 |
1-3 |
p. 278-283 6 p. |
artikel |
41 |
Retraction notice to “Density-functional theory studies on electrode potentials and electronic structure of (E)-3-(4,5-dihydroxy-2-tosylphenyl) acrylic acid as a new caffeic acid derivative: Experimental and theoretical” [J. Mol. Struct. (THEOCHEM) 814 (2007) 131–139]
|
Riahi, Siavash |
|
2011 |
966 |
1-3 |
p. 391- 1 p. |
artikel |
42 |
Retraction notice to “Determination of the theoretical and experimental electrochemical standard potentials of (o)-diphenols” [J. Mol. Struct. (THEOCHEM) 896 (2009) 63–68]
|
Riahi, Siavash |
|
2011 |
966 |
1-3 |
p. 393- 1 p. |
artikel |
43 |
Retraction notice to “Molecular parameterization and determination of the electrode potentials of anticoagulant derivatives: Electrochemical and quantum chemical study” [J. Mol. Struct. (THEOCHEM) 850 (2008) 48–54]
|
Riahi, Siavash |
|
2011 |
966 |
1-3 |
p. 392- 1 p. |
artikel |
44 |
Solvent effects on the antioxidant activity of 3,4-dihydroxyphenylpyruvic acid : DFT and TD-DFT studies
|
Fifen, J.J. |
|
2011 |
966 |
1-3 |
p. 232-243 12 p. |
artikel |
45 |
Spectroscopic constants and molecular properties of X 2 Σ g + , A 2 Πu , B 2 Σ u + and D 2 Πg electronic states of the N 2 + ion
|
Shi, Deheng |
|
2011 |
966 |
1-3 |
p. 44-53 10 p. |
artikel |
46 |
Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core
|
Benassi, Enrico |
|
2011 |
966 |
1-3 |
p. 75-83 9 p. |
artikel |
47 |
Study of aggregate formation of caffeine in water by molecular dynamics simulation
|
Sanjeewa, Rangana |
|
2011 |
966 |
1-3 |
p. 140-148 9 p. |
artikel |
48 |
Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest
|
Silva, Pedro J. |
|
2011 |
966 |
1-3 |
p. 120-126 7 p. |
artikel |
49 |
Theoretical mechanisms of the superoxide radical anion catalyzed by the nickel superoxide dismutase
|
Wang, Qingli |
|
2011 |
966 |
1-3 |
p. 357-363 7 p. |
artikel |
50 |
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
|
Nagy, Peter I. |
|
2011 |
966 |
1-3 |
p. 194-206 13 p. |
artikel |
51 |
Theoretical study of beryllium structures analogous to crown ethers
|
Sanchez-Castro, Maria Esther |
|
2011 |
966 |
1-3 |
p. 127-132 6 p. |
artikel |
52 |
Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2
|
Feng, ShiQuan |
|
2011 |
966 |
1-3 |
p. 149-153 5 p. |
artikel |
53 |
Theoretical study on the reaction of PH+ with H2O
|
Xu, Hongbo |
|
2011 |
966 |
1-3 |
p. 328-333 6 p. |
artikel |
54 |
Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
|
Al-Muhtaseb, Ala’a H. |
|
2011 |
966 |
1-3 |
p. 38-43 6 p. |
artikel |
55 |
The role of proximity orientation in intramolecular proton transfer reactions
|
Karaman, Rafik |
|
2011 |
966 |
1-3 |
p. 311-321 11 p. |
artikel |
56 |
Understanding the NN bond cleavage and the electrostatic properties of isoniazid drug molecule via theoretical charge density study
|
Rajalakshmi, Gnanasekaran |
|
2011 |
966 |
1-3 |
p. 259-264 6 p. |
artikel |
57 |
Water clustering in the presence of a CO2 molecule
|
Ramachandran, C.N. |
|
2011 |
966 |
1-3 |
p. 84-90 7 p. |
artikel |