| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals
|
Hajipour, Abdol Reza
|
|
2014
|
1045 |
C |
p. 10-21
12 p.
|
artikel
|
| 2 |
A computational study of pnicogen−hydride interaction in complexes XH2P⋯HBeY
|
Ma, Feiyan
|
|
2014
|
1045 |
C |
p. 78-85
8 p.
|
artikel
|
| 3 |
A density functional theory study on formation mechanism of CO, CO2 and CH4 in pyrolysis of lignin
|
Huang, Jinbao
|
|
2014
|
1045 |
C |
p. 1-9
9 p.
|
artikel
|
| 4 |
Bridging Xe atom as electron-donor: The potential bond type of M–Ng–M in organometallic noble gas complexes
|
Liu, Nan-nan
|
|
2014
|
1045 |
C |
p. 29-34
6 p.
|
artikel
|
| 5 |
Counting nodal surfaces in molecular orbitals: Elimination of artificial nodes
|
Takeda, Naoya
|
|
2014
|
1045 |
C |
p. 99-112
14 p.
|
artikel
|
| 6 |
Critical assessment of the intramolecular hydrogen bonding (IMHB) interaction in two isomeric hydroxynicotinic acids: A computational approach
|
Ganguly, Aniruddha
|
|
2014
|
1045 |
C |
p. 41-46
6 p.
|
artikel
|
| 7 |
DFT cluster model study of MoVO-type mixed-metal oxides
|
Zhao, Lili
|
|
2014
|
1045 |
C |
p. 57-65
9 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2014
|
1045 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Effect of heteroatoms substitution on electronic, photophysical and charge transfer properties of naphtha [2,1-b:6,5-b′] difuran analogues by density functional theory
|
Chaudhry, Aijaz Rasool
|
|
2014
|
1045 |
C |
p. 123-134
12 p.
|
artikel
|
| 10 |
Full-quantum chemical calculations of the absorption maxima of oxyluciferin in the catalytic center of firefly luciferase containing adenosine monophosphate
|
Sakai, Hironori
|
|
2014
|
1045 |
C |
p. 93-98
6 p.
|
artikel
|
| 11 |
Insight into the interaction mechanism of inhibitors P4 and WK23 with MDM2 based on molecular dynamics simulation and different free energy methods
|
Shi, Shuhua
|
|
2014
|
1045 |
C |
p. 66-72
7 p.
|
artikel
|
| 12 |
Inverted thermochemistry of “norbornadiene–quadricyclane” molecular system inside fullerene nanocages
|
Sabirov, Denis Sh.
|
|
2014
|
1045 |
C |
p. 86-92
7 p.
|
artikel
|
| 13 |
On the viability of ruthenium (II) N-heterocyclic carbene complexes as dye-sensitized solar cell (DSSCs): A theoretical study
|
Srivastava, Ruby
|
|
2014
|
1045 |
C |
p. 47-56
10 p.
|
artikel
|
| 14 |
Performance of exchange–correlation functionals on describing ground state geometries and excitations of Alizarin Red S: Effect of complexation and degree of deprotonation
|
Fehér, Péter Pál
|
|
2014
|
1045 |
C |
p. 113-122
10 p.
|
artikel
|
| 15 |
Role of ligand type on the geometric and electronic properties of Ag–Au bimetallic clusters
|
Chang, Le
|
|
2014
|
1045 |
C |
p. 35-40
6 p.
|
artikel
|
| 16 |
The exceptions to the Walsh rules: Linear and cyclic structures of EX2 (E=C, Si, Ge, Sn, Pb and X=O, S, Se)
|
Zhao, Jie
|
|
2014
|
1045 |
C |
p. 22-28
7 p.
|
artikel
|
| 17 |
Theoretical investigation of novel phenothiazine-based D–π–A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells
|
Fu, Jing-Jing
|
|
2014
|
1045 |
C |
p. 145-153
9 p.
|
artikel
|
| 18 |
Water effect on the formation of 3O2 from the self-reaction of two HO2 radicals in tropospheric conditions
|
Zhang, Tianlei
|
|
2014
|
1045 |
C |
p. 135-144
10 p.
|
artikel
|
| 19 |
Weighted orthogonalization of atomic orbitals: A stable alternative to the Carlson–Keller method
|
West, Aaron C.
|
|
2014
|
1045 |
C |
p. 73-77
5 p.
|
artikel
|
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