| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts
|
Lian, Xin
|
|
2015
|
134 |
2 |
p. 1-9
|
article
|
| 2 |
Assessment of density functionals and force field methods on anion–π interaction in heterocyclic calix complexes
|
Wang, Kedong
|
|
2015
|
134 |
2 |
p. 1-6
|
article
|
| 3 |
Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80
|
Deng, Q.
|
|
2015
|
134 |
2 |
p. 1-12
|
article
|
| 4 |
Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)
|
Jin, Peng
|
|
2015
|
134 |
2 |
p. 1-10
|
article
|
| 5 |
Cubane oxides inside middle-size fullerenes: the next endohedrals to be detected?
|
Alegret, Núria
|
|
2015
|
134 |
2 |
p. 1-6
|
article
|
| 6 |
Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study
|
Martínez, Juan Pablo
|
|
2015
|
134 |
2 |
p. 1-7
|
article
|
| 7 |
Is NICS a reliable aromaticity index for transition metal clusters?
|
Foroutan-Nejad, Cina
|
|
2015
|
134 |
2 |
p. 1-9
|
article
|
| 8 |
On the definition of molecular dynamic magnetizability
|
Lazzeretti, Paolo
|
|
2015
|
134 |
2 |
p. 1-11
|
article
|
| 9 |
Preface to the special collection in honor of Gregory S. Ezra
|
Keshavamurthy, Srihari
|
|
2015
|
134 |
2 |
p. 1-9
|
article
|
| 10 |
QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface
|
Espinosa-Garcia, Joaquin
|
|
2015
|
134 |
2 |
p. 1-10
|
article
|
| 11 |
Quantum mechanical and molecular mechanics approach with a multilayered-quantum representation study of solvent effects and potentials of mean force for the CH3CH2Cl + ClO− SN2 reaction in aqueous solution
|
Zhang, Jingxue
|
|
2015
|
134 |
2 |
p. 1-7
|
article
|
| 12 |
Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenols
|
Martins-Costa, Marilia T. C.
|
|
2015
|
134 |
2 |
p. 1-7
|
article
|
| 13 |
Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
|
Ramos-Berdullas, Nicolás
|
|
2015
|
134 |
2 |
p. 1-13
|
article
|
| 14 |
Theoretical analysis of vibrational modes in uranyl aquo chloro complexes
|
Izquierdo-Ruiz, F.
|
|
2015
|
134 |
2 |
p. 1-8
|
article
|
| 15 |
Theoretical investigation on SnCl4-catalyzed tandem dimerization/oxy-2-azonia-Cope rearrangements between β,γ-unsaturated ketones and imines
|
Zhang, Liang
|
|
2015
|
134 |
2 |
p. 1-14
|
article
|
| 16 |
Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions
|
Huang, Xiao
|
|
2014
|
134 |
2 |
p. 1-12
|
article
|
| 17 |
The rich and complex potential energy surface of the ethanol dimer
|
Vargas-Caamal, Alba
|
|
2015
|
134 |
2 |
p. 1-9
|
article
|
| 18 |
Toward (car)borane-based molecular magnets
|
Oliva, Josep M.
|
|
2015
|
134 |
2 |
p. 1-8
|
article
|
| 19 |
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization
|
Reif, Maria M.
|
|
2015
|
134 |
2 |
p. 1-19
|
article
|
| 20 |
Triplet–singlet gap in structurally flexible organic diradicals
|
Reta Mañeru, Daniel
|
|
2015
|
134 |
2 |
p. 1-10
|
article
|
Journal description