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                             34 results found
no title author magazine year volume issue page(s) type
1 A comparative examination of density functional performance against the ISOL24/11 isomerization energy benchmark Rayne, Sierra
 2016
 1090 C p. 147-152
6 p.
 article
2 A density functional theory study on the interaction of dipicolinic acid with hydrated Fe2+ cation Arabieh, Masoud
 2016
 1090 C p. 134-146
13 p.
 article
3 Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface Yadav, Manoj Kumar
 2016
 1090 C p. 165-170
6 p.
 article
4 Calculations of shear viscosity, electric conductivity and diffusion coefficients of aqueous sodium perchlorate solutions from molecular dynamics simulations Nieszporek, Krzysztof
 2016
 1090 C p. 52-57
6 p.
 article
5 Chemical adsorption of phenacyl-1,2,3-benzotriazole over AMoO4 (010) scheelite surfaces. Structure and electronic properties Lener, German
 2016
 1090 C p. 120-128
9 p.
 article
6 Computational study on mechanisms and pathways of the atmospheric C2H5O2 +IO reaction Wang, Juan
 2016
 1090 C p. 153-156
4 p.
 article
7 Corrigendum to “Formation of reactive oxygen species by vanadium complexes [Comput. Theor. Chem. 1077 (2016) 99–105]” Soriano-Agueda, Luis
 2016
 1090 C p. 80-81
2 p.
 article
8 DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs Mirzaei, Mahmoud
 2016
 1090 C p. 67-73
7 p.
 article
9 Editorial Board 2016
 1090 C p. IFC-
1 p.
 article
10 Electronic structure of the ZnCl molecule with rovibrational and ionicity studies of the ZnX (X=F, Cl, Br, I) compounds Elmoussaoui, Soumaya
 2016
 1090 C p. 94-104
11 p.
 article
11 Electrostatic surface potential analysis of the I 3 - ion in the gas phase, the condensed phase and a novel extrapolation to the solid state Groenewald, Ferdinand
 2016
 1090 C p. 225-233
9 p.
 article
12 Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT Jahanbin Sardroodi, Jaber
 2016
 1090 C p. 34-40
7 p.
 article
13 Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates Oliveira, Fabricio M.
 2016
 1090 C p. 218-224
7 p.
 article
14 Geometric, electronic and magnetic properties of Au n , Au n−1Pt and Au n−2Pt2 (n =2–9) clusters: A first-principles study Lu, Jun
 2016
 1090 C p. 157-164
8 p.
 article
15 How does the presence of another isotopic species affect the ratio of the forward to backward emission fluxes in a slab geometry Manassah, Jamal T.
 2016
 1090 C p. 82-87
6 p.
 article
16 Intermolecular charge transfer as evidence for unusual O–H⋯C(sp3) hydrogen bond Isaev, Alexander N.
 2016
 1090 C p. 180-192
13 p.
 article
17 Molecular modelling of tantalum penta-halides during hydrolysis and oxidation reactions Ungerer, M.J.
 2016
 1090 C p. 112-119
8 p.
 article
18 MP2 study on the selectivity of gold catalysis with alkene and furan activation Feng, Yan
 2016
 1090 C p. 245-252
8 p.
 article
19 Nature of beryllium bonds in view of interacting quantum atoms and natural energy decomposition analysis Eskandari, K.
 2016
 1090 C p. 74-79
6 p.
 article
20 Ozonolysis mechanism of heterocyclic organic sulfides: A computational study Wang, Hanlu
 2016
 1090 C p. 88-93
6 p.
 article
21 Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes Chen, Zhenzhen
 2016
 1090 C p. 129-133
5 p.
 article
22 Properties of neutral and charged cobalt-doped arsenic CoAs n (0±1) (n =1–15) clusters by density functional theory Safer, S.
 2016
 1090 C p. 23-33
11 p.
 article
23 Spherical conformational landscape shed new lights on fluxional nature of cyclopentane and its derivatives, confirmed by their Raman spectra Sakhaee, N.
 2016
 1090 C p. 193-202
10 p.
 article
24 Structural, electronic and mechanical properties of (Nb x Ti1 − x )2SC and (Nb x Zr1 − x )2SC (0⩽ x ⩽1) from first-principles investigations Liu, Guoquan
 2016
 1090 C p. 58-66
9 p.
 article
25 Structure, binding energy and chiral discrimination in oxathiirane homodimers Sánchez-Sanz, Goar
 2016
 1090 C p. 171-179
9 p.
 article
26 Study of mechanism of cyclohexane dehydrogenation by gas-phase Ti2 + cationic dimer in mixed PESs Liu, Rui-Rui
 2016
 1090 C p. 203-213
11 p.
 article
27 Substitution effects on interaction forces in Na+·C4H4O complexes. Computational study Dawoud, Jamal N.
 2016
 1090 C p. 234-244
11 p.
 article
28 Tautomerism in substituted pyridofuroxans: A theoretical study Vega-Rodríguez, Sarai
 2016
 1090 C p. 105-111
7 p.
 article
29 The non-IRC mechanism of OH anion reaction with CH3OOH revealed by direct dynamics simulations Yang, Li
 2016
 1090 C p. 47-51
5 p.
 article
30 Theoretical calculations on the mechanism of the elimination kinetics of allyl cyclohexyl-, -amine, -sulfide, -ether, and allyl ethyl ether in the gas phase Espinoza, Solanged
 2016
 1090 C p. 6-16
11 p.
 article
31 Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5 Buendía-Atencio, Cristian
 2016
 1090 C p. 41-46
6 p.
 article
32 Theoretical studies on ammonia borane dehydrogenation catalyzed by iron pincer complexes Kuroki, Ayaka
 2016
 1090 C p. 214-217
4 p.
 article
33 Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone Silawanich, Atichart
 2016
 1090 C p. 17-22
6 p.
 article
34 Theoretical study of the corrosion protection mechanism by carbon nanotubes Butyrskaya, E.V.
 2016
 1090 C p. 1-5
5 p.
 article
                             34 results found
 
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