| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio studies of adsorption of Haloarenes on Heme group
|
Suresh, Rahul
|
|
|
26 |
1 |
p. 1-25
|
artikel
|
| 2 |
A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives
|
Sahoo, Smruti Ranjan
|
|
|
26 |
1 |
p. 1-11
|
artikel
|
| 3 |
Amyloid beta oligomers: how pH influences over trimer and pentamer structures?
|
Paredes-Rosan, Carla A.
|
|
|
26 |
1 |
p. 1-8
|
artikel
|
| 4 |
A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene
|
Kaur, Jupinder
|
|
|
26 |
1 |
p. 1-13
|
artikel
|
| 5 |
A quantum chemical perspective on the potency of electron donors and acceptors in pnicogen bonds (AS...N, P...N, N...N)
|
Palanisamy, Deepa
|
|
|
26 |
1 |
p. 1-15
|
artikel
|
| 6 |
Correction to: A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative
|
Mao, Xin
|
|
|
26 |
1 |
p. 1-2
|
artikel
|
| 7 |
Correction to: Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol
|
Gomes, João Victor Teixeira
|
|
|
26 |
1 |
p. 1-3
|
artikel
|
| 8 |
Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0
|
Tian, Wen-Juan
|
|
|
26 |
1 |
p. 1-5
|
artikel
|
| 9 |
Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study
|
Miao, Feng
|
|
|
26 |
1 |
p. 1-7
|
artikel
|
| 10 |
Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives
|
Liu, Yi
|
|
|
26 |
1 |
p. 1-9
|
artikel
|
| 11 |
Exploring free energy profile of petroleum thermal cracking mechanisms
|
Wang, Feng
|
|
|
26 |
1 |
p. 1-14
|
artikel
|
| 12 |
First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors
|
Singh, Paramjot
|
|
|
26 |
1 |
p. 1-11
|
artikel
|
| 13 |
Five- and six-member bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study
|
Mammino, Liliana
|
|
|
26 |
1 |
p. 1-9
|
artikel
|
| 14 |
Fullerene C60 containing porphyrin-like metal center as drug delivery system for ibuprofen drug
|
Alipour, Elham
|
|
|
26 |
1 |
p. 1-8
|
artikel
|
| 15 |
How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants
|
Witwicki, Maciej
|
|
|
26 |
1 |
p. 1-12
|
artikel
|
| 16 |
Perethylated pillar[n]arenes versus pillar[n]arenes: theoretical perspectives
|
Athare, Sulakshana V.
|
|
|
26 |
1 |
p. 1-11
|
artikel
|
| 17 |
Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison
|
Lu, Ling
|
|
|
26 |
1 |
p. 1-12
|
artikel
|
| 18 |
Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis
|
Gassoumi, Bouzid
|
|
|
26 |
1 |
p. 1-11
|
artikel
|
| 19 |
Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240
|
Dass, Devi
|
|
|
26 |
1 |
p. 1-6
|
artikel
|
| 20 |
Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials
|
Wang, Xiuyan
|
|
|
26 |
1 |
p. 1-6
|
artikel
|
| 21 |
Water dimer isomers: interaction energies and electronic structure
|
Ghosh, Sourav Ranjan
|
|
|
26 |
1 |
p. 1-9
|
artikel
|
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