| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio intermolecular potential energy surfaces of the Kr–CS2 and Xe–CS2 complexes
|
Yuan, Ting
|
|
2015
|
1070 |
C |
p. 88-93
6 p.
|
artikel
|
| 2 |
Ab initio potential energy curves and transition dipole moments for the low-lying electronic states of NeH+
|
Gerivani, Bentolhoda
|
|
2015
|
1070 |
C |
p. 82-87
6 p.
|
artikel
|
| 3 |
Adducts of manganese diketonates with redox-active ligands: Computational modeling of valence tautomeric systems
|
Starikova, Alyona A.
|
|
2015
|
1070 |
C |
p. 132-142
11 p.
|
artikel
|
| 4 |
AIMLDM: A program to generate and analyze electron localization–delocalization matrices (LDMs)
|
Sumar, Ismat
|
|
2015
|
1070 |
C |
p. 55-67
13 p.
|
artikel
|
| 5 |
A model study of hydrothermal reactions of trigonal dipyramidal Zn5 cluster with two water molecules
|
Ogata, Koji
|
|
2015
|
1070 |
C |
p. 126-131
6 p.
|
artikel
|
| 6 |
Application of reactivity descriptors to the catalytic decomposition of hydrogen peroxide at oxide surfaces
|
Lousada, Cláudio M.
|
|
2015
|
1070 |
C |
p. 108-116
9 p.
|
artikel
|
| 7 |
Competing nitrile hydratase catalytic mechanisms: Is cysteine-sulfenic acid acting as a nucleophile?
|
MacDonald, Corey A.
|
|
2015
|
1070 |
C |
p. 48-54
7 p.
|
artikel
|
| 8 |
Computational study of the dimer–trimer and trimer–trimer reactions on the supported catalysts
|
Skakauskas, Vladas
|
|
2015
|
1070 |
C |
p. 102-107
6 p.
|
artikel
|
| 9 |
Computational study of the gas phase reaction of hydrogen azide and corannulene: A DFT study
|
Reisi-Vanani, Adel
|
|
2015
|
1070 |
C |
p. 94-101
8 p.
|
artikel
|
| 10 |
DFT predictions of the oxidation potential of organic dyes for opto-electronic devices
|
Capobianco, Amedeo
|
|
2015
|
1070 |
C |
p. 68-75
8 p.
|
artikel
|
| 11 |
Editorial Board
|
|
|
2015
|
1070 |
C |
p. IFC-
1 p.
|
artikel
|
| 12 |
Effect of long-range electronic correlation on exciton in the conjugated polymers
|
Zhao, Hua
|
|
2015
|
1070 |
C |
p. 33-39
7 p.
|
artikel
|
| 13 |
Functional interpretation of the role of cyclic carotenoids in photosynthetic antennas via quantum chemical calculations
|
Yaroshevich, I.A.
|
|
2015
|
1070 |
C |
p. 27-32
6 p.
|
artikel
|
| 14 |
Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study
|
Mendizabal, Fernando
|
|
2015
|
1070 |
C |
p. 117-125
9 p.
|
artikel
|
| 15 |
Intermolecular hydrogen bonds in urea–water complexes: DFT, NBO, and AIM analysis
|
Hammami, Ferid
|
|
2015
|
1070 |
C |
p. 40-47
8 p.
|
artikel
|
| 16 |
Mechanisms of water-promoted aryl azide conversion into N-alkylated aniline: Two competitive pathways
|
Zhou, Da-Gang
|
|
2015
|
1070 |
C |
p. 76-81
6 p.
|
artikel
|
| 17 |
Mechanistic investigation of halopentaaquachromium(III) complexes: Comparison of computational and experimental results
|
Uddin, Kabir M.
|
|
2015
|
1070 |
C |
p. 152-161
10 p.
|
artikel
|
| 18 |
Non-additivity of F substituent in enhancing the halogen bond in C6H5I⋯NCH
|
Tang, Qingjie
|
|
2015
|
1070 |
C |
p. 21-26
6 p.
|
artikel
|
| 19 |
Relative stability, electronic and structural properties in the family of NH4V3O7 polymorphs from first principles calculations
|
Popov, I.S.
|
|
2015
|
1070 |
C |
p. 9-13
5 p.
|
artikel
|
| 20 |
Stable structures of LnSi6 − and LnSi6 clusters (Ln=Pr, Eu, Gd, Tb, Yb), C2v or C5v? Explanation of photoelectron spectra
|
Xu, Wei
|
|
2015
|
1070 |
C |
p. 1-8
8 p.
|
artikel
|
| 21 |
The hydrolysis of (OSi)-chelate [N-(acetamido)methyl]dimethylchlorosilanes. DFT and MP2 study, QTAIM and NBO analysis
|
Chipanina, Nina N.
|
|
2015
|
1070 |
C |
p. 162-173
12 p.
|
artikel
|
| 22 |
Three-dimensional reference interaction site model solvent combined with a quantum mechanical treatment of the solute
|
Li, Bo
|
|
2015
|
1070 |
C |
p. 143-151
9 p.
|
artikel
|
| 23 |
Tuning range-separated DFT functionals for accurate orbital energy modeling of conjugated molecules
|
Bhatta, Ram S.
|
|
2015
|
1070 |
C |
p. 14-20
7 p.
|
artikel
|
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