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                             57 results found
no title author magazine year volume issue page(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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
8 Are extended structures based on C 5 2 - building block viable? Hashjin, Shahin Sowlati
 2011
 966 1-3 p. 91-96
6 p.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
16 DFT studies on Meisenheimer rearrangement Zhang, Xiang
 2011
 966 1-3 p. 383-390
8 p.
 article
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.
 article
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.
 article
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.
 article
20 Editorial Board 2011
 966 1-3 p. i-
1 p.
 article
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.
 article
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.
 article
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.
 article
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.
 article
25 Genetic algorithm density functional theory study of crown ether–dibenzylammonium [2]pseudorotaxanes Klipfel, Marco
 2011
 966 1-3 p. 186-193
8 p.
 article
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.
 article
27 High-efficiency storage of lithium with single-walled carbon nanotubes Tian, Li-Xia
 2011
 966 1-3 p. 105-112
8 p.
 article
28 Hydrogen bond interactions in hydrated acetylsalicylic acid Karthika, M.
 2011
 966 1-3 p. 167-179
13 p.
 article
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.
 article
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.
 article
31 Molecular electrostatic potentials in Cucurbit[n]uril (n =13–16) hosts Peerannawar, Swarada R.
 2011
 966 1-3 p. 154-158
5 p.
 article
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.
 article
33 Optical and magneto-optical properties of SWCNT crystal Yaghobi, M.
 2011
 966 1-3 p. 306-310
5 p.
 article
34 Pesticide interaction with environmentally important cations: A theoretical study of atrazine Bessac, Fabienne
 2011
 966 1-3 p. 284-298
15 p.
 article
35 Predicting organic thin-film transistor carrier type from single molecule calculations Subhas, Adam V.
 2011
 966 1-3 p. 70-74
5 p.
 article
36 Prediction of a stable free standing nitrogen oligomer Owens, Frank J.
 2011
 966 1-3 p. 137-139
3 p.
 article
37 Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges Cukrowski, Ignacy
 2011
 966 1-3 p. 213-219
7 p.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
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.
 article
47 Study of aggregate formation of caffeine in water by molecular dynamics simulation Sanjeewa, Rangana
 2011
 966 1-3 p. 140-148
9 p.
 article
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.
 article
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.
 article
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.
 article
51 Theoretical study of beryllium structures analogous to crown ethers Sanchez-Castro, Maria Esther
 2011
 966 1-3 p. 127-132
6 p.
 article
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.
 article
53 Theoretical study on the reaction of PH+ with H2O Xu, Hongbo
 2011
 966 1-3 p. 328-333
6 p.
 article
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.
 article
55 The role of proximity orientation in intramolecular proton transfer reactions Karaman, Rafik
 2011
 966 1-3 p. 311-321
11 p.
 article
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.
 article
57 Water clustering in the presence of a CO2 molecule Ramachandran, C.N.
 2011
 966 1-3 p. 84-90
7 p.
 article
                             57 results found
 
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