| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio chemical kinetics for the N2H4 +NO x (x =1–3) reactions and related reverse processes
|
Raghunath, P.
|
|
2014
|
1046 |
C |
p. 73-80
8 p.
|
artikel
|
| 2 |
A computational (DFT) study on aza-Claisen rearrangement: Effect of temperature, solvent and substitution on activation barrier
|
Debnath, Sudarshan
|
|
2014
|
1046 |
C |
p. 42-48
7 p.
|
artikel
|
| 3 |
A computational study of pyrazinamide: Tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism
|
Kabanda, Mwadham M.
|
|
2014
|
1046 |
C |
p. 30-41
12 p.
|
artikel
|
| 4 |
Application of long-range corrected density-functional theory to excess electron attachment to biomolecules
|
Yokoi, Yuki
|
|
2014
|
1046 |
C |
p. 99-106
8 p.
|
artikel
|
| 5 |
A quantum Monte Carlo study of zinc-porphyrin: Vertical excitation between the singlet ground state and the lowest-lying singlet excited state
|
Kulahlioglu, A.H.
|
|
2014
|
1046 |
C |
p. 6-9
4 p.
|
artikel
|
| 6 |
Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria
|
Hou, Bo
|
|
2014
|
1046 |
C |
p. 20-24
5 p.
|
artikel
|
| 7 |
Computational study on the mechanism of uncatalyzed and selenium-based catalyzed bromolactonization
|
Sun, Chuanzhi
|
|
2014
|
1046 |
C |
p. 49-56
8 p.
|
artikel
|
| 8 |
DFT study on IR spectral and structural changes caused by the conversion of substituted benzophenones into ketyl radicals
|
Stoyanov, Simeon S.
|
|
2014
|
1046 |
C |
p. 57-63
7 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2014
|
1046 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Effects of collision energy on stereodynamics of N(2D)+D2(X1Σg +)→ND(X3Σ−)+D(2S) reaction
|
Du, Zhi-Xiang
|
|
2014
|
1046 |
C |
p. 25-29
5 p.
|
artikel
|
| 11 |
Nucleus independent chemical shifts and side dependent aromaticity of phospholes and their anionic silicon counterparts
|
Shee, Nirmal K.
|
|
2014
|
1046 |
C |
p. 70-72
3 p.
|
artikel
|
| 12 |
Quantum chemical study of the adsorption of water molecules on kaolinite surfaces
|
Zhang, Chao
|
|
2014
|
1046 |
C |
p. 10-19
10 p.
|
artikel
|
| 13 |
Quantum-chemical study on stacking interactions between bioactive polyphenols (trans-resveratrol, trans-piceatannol) and ribonucleosides. Insight into minimum energy geometries of π–π stacked systems
|
Mikulski, Damian
|
|
2014
|
1046 |
C |
p. 118-125
8 p.
|
artikel
|
| 14 |
Searching for zwitterionic intermediates in Hetero Diels–Alder reactions between methyl α,p-dinitrocinnamate and vinyl-alkyl ethers
|
Jasiński, Radomir
|
|
2014
|
1046 |
C |
p. 93-98
6 p.
|
artikel
|
| 15 |
Substituent effects in the π⋯π interaction between graphene and benzene: An indication for the noncovalent functionalization of graphene
|
Wang, Weizhou
|
|
2014
|
1046 |
C |
p. 64-69
6 p.
|
artikel
|
| 16 |
Theoretical investigations on electronic and charge transport properties of novel organic semiconductors – Triisopropylsilylethynyl(TIPS)-functionalized anthradifuran and anthradithiophene derivatives
|
Wu, Ren-Ming
|
|
2014
|
1046 |
C |
p. 107-117
11 p.
|
artikel
|
| 17 |
Thermodynamic stability of PFOS: M06-2X and B3LYP comparison
|
Giroday, Thomas
|
|
2014
|
1046 |
C |
p. 81-92
12 p.
|
artikel
|
| 18 |
The stability of B15N15H x nano-rings is affected by electron delocalization
|
Najafpour, Jamshid
|
|
2014
|
1046 |
C |
p. 1-5
5 p.
|
artikel
|
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