| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of acetic acid and benzoic acid on pristine and defect containing graphene: A DFT study
|
Arroyo Escareño, A.
|
|
|
1207 |
C |
p.
|
artikel
|
| 2 |
Adsorption of a thione bioactive derivative over different silver/gold clusters – DFT investigations
|
S.Al-Otaibi, Jamelah
|
|
|
1207 |
C |
p.
|
artikel
|
| 3 |
Adsorption of metformin on graphitic carbon nitride functionalized with metals of group 1–3 (Li, Na, K, Be, Mg, Ca, B, Al, and Ga), DFT calculations
|
Ibarra-Rodríguez, Marisol
|
|
|
1207 |
C |
p.
|
artikel
|
| 4 |
A general analytical expression for evaluation of an arbitrary n-dimensional Franck-Condon overlap integral including the Duschinsky effect
|
Fu, Zixuan
|
|
|
1207 |
C |
p.
|
artikel
|
| 5 |
Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds?
|
Helal, Wissam
|
|
|
1207 |
C |
p.
|
artikel
|
| 6 |
Corroboration and proposal of isomers for M@C2v (9)-C82(Adamantylidene) (M = La, Y, Sc) endohedral metallofullerenes
|
Méndez-Barrientos, C.I.
|
|
|
1207 |
C |
p.
|
artikel
|
| 7 |
Dependence of hydrocarbon sigma CC bond strength on bond angles: The concepts of “inverted”, “direct” and “superdirect” bonds
|
Laplaza, Rubén
|
|
|
1207 |
C |
p.
|
artikel
|
| 8 |
Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study
|
Gao, Yuanyuan
|
|
|
1207 |
C |
p.
|
artikel
|
| 9 |
Different parameter influences of picosecond pulse trains on optical properties of aminophenoxy substituted phthalocyanines and covalent linkage conjugates to cadmium telluride quantum dots
|
Miao, Quan
|
|
|
1207 |
C |
p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
|
1207 |
C |
p.
|
artikel
|
| 11 |
Effect of functional group on dissociation kinetics of ester and acid derivative of bromopropane
|
Gulvi, Nitin R.
|
|
|
1207 |
C |
p.
|
artikel
|
| 12 |
Electronic and photovoltaic properties of triphenylamine-based molecules with D-π-A-A structures
|
Saputra, Reza Medi
|
|
|
1207 |
C |
p.
|
artikel
|
| 13 |
Electronic structure and stability of transition metal acetylacetonates TM(AcAc)n (TM = Cr, Fe, Co, Ni, Cu; n = 1, 2, 3)
|
Fernandes, Gabriel F.S.
|
|
|
1207 |
C |
p.
|
artikel
|
| 14 |
Ethanol adsorption in cation-exchanged linde type L zeolite, studied by molecular simulations
|
Ramezani Shabolaghi, Kianoush
|
|
|
1207 |
C |
p.
|
artikel
|
| 15 |
Exploring the mechanism and kinetics of the reaction of carbon disulfide, CS2, with the Criegee intermediates CH2OO and (CH3)2COO
|
Nazari, Afsaneh
|
|
|
1207 |
C |
p.
|
artikel
|
| 16 |
First-principles calculations of CO and CH3OH adsorption on Pt monolayer modified WC (0001) surface
|
Zhang, Lin
|
|
|
1207 |
C |
p.
|
artikel
|
| 17 |
First-principles calculation to investigate the influence of shear deformation on the electronic structure and optical properties of hydrogenated silicene
|
Yao, Yongde
|
|
|
1207 |
C |
p.
|
artikel
|
| 18 |
Insights into graphdiyne-supported single Ti for water dissociation reaction
|
Zheng, En
|
|
|
1207 |
C |
p.
|
artikel
|
| 19 |
Mass effect on quantum rotational state of molecular D2 on MgO(001) surface
|
Alomari, Mohammad I.
|
|
|
1207 |
C |
p.
|
artikel
|
| 20 |
Mechanisms of asymmetric sulfa-Michael additions between phenylacetylene and thiolacetic acid: A DFT investigation
|
Zheng, Xiu-Fang
|
|
|
1207 |
C |
p.
|
artikel
|
| 21 |
Polyaniline-based gas sensors: DFT study on the effect of side groups
|
Oliveira, Gabriel P.
|
|
|
1207 |
C |
p.
|
artikel
|
| 22 |
Potential of aluminum nitride nanocone as a chemical sensor for anticancer drug detection
|
Cao, Yan
|
|
|
1207 |
C |
p.
|
artikel
|
| 23 |
Probing the non-bonding interaction of small molecules with graphene oxide using DFT based vibrational circular dichroism
|
Omor Faruk Patwary, Muhammad
|
|
|
1207 |
C |
p.
|
artikel
|
| 24 |
Role of Iodo-Substituted Subphthalocyanine (Subpcs) π-conjugated aromatic N-fused di-Iminoisonidole units on the performance of non-fullerene small organic solar cells
|
Abbas, Faheem
|
|
|
1207 |
C |
p.
|
artikel
|
| 25 |
Study on physical properties of ethylbenzene under external electric field
|
Zhou, Zhuoyan
|
|
|
1207 |
C |
p.
|
artikel
|
| 26 |
The molecular mechanism of electroporation: Changes in the hydrogen bonds
|
Ji, Ming-hui
|
|
|
1207 |
C |
p.
|
artikel
|
| 27 |
Theoretical assessment of the influences of aromatic bridges on molecular second order nonlinear optical responses of Donor-Bridge-Acceptor types of molecular organic chromophores
|
Pant, Divya
|
|
|
1207 |
C |
p.
|
artikel
|
| 28 |
Theoretical investigations of the interaction between B9N9 ring and nine adamantane derivatives
|
Hou, Xiufang
|
|
|
1207 |
C |
p.
|
artikel
|
| 29 |
Theoretical predictions of nonlinear optical characteristics of Y-type chromophores with quinoxaline moieties in a bridge
|
Levitskaya, Alina I.
|
|
|
1207 |
C |
p.
|
artikel
|
| 30 |
Theoretical studies of the reactions of methyl radical with dimethyl ether and 1,2-ethanediol
|
Tian, Pengzhen
|
|
|
1207 |
C |
p.
|
artikel
|
| 31 |
Theoretical studies on dicopper(II) complexes of phenoxido-bridged ligands: Magneto-structural correlations
|
Luo, Shuchang
|
|
|
1207 |
C |
p.
|
artikel
|
| 32 |
ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules
|
Centoducatte, R.
|
|
|
1207 |
C |
p.
|
artikel
|
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