| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption and diffusion of O atoms on metallic (100) surfaces. Cluster and periodic slab approaches
|
Gómez, Elizabeth del V.
|
|
|
1208 |
C |
p.
|
artikel
|
| 2 |
Adsorption of toxic gases on metal doped C3N monolayer: A theoretical study
|
Xu, Chan
|
|
|
1208 |
C |
p.
|
artikel
|
| 3 |
Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study
|
Jyothi, M.S.
|
|
|
1208 |
C |
p.
|
artikel
|
| 4 |
A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer
|
Yuan, Lihua
|
|
|
1208 |
C |
p.
|
artikel
|
| 5 |
A universal dielectric constant calculation method for copolymers
|
Zhang, Zhanxi
|
|
|
1208 |
C |
p.
|
artikel
|
| 6 |
Benchmarking study on calculation of specific optical rotation of rigid chiral molecules in solution: 1:1 solute-solvent complex with PCM solvation model
|
Heo, Jiyoung
|
|
|
1208 |
C |
p.
|
artikel
|
| 7 |
Charge transfer in the benzo-[1,2-b:3,4-b′:6,5-b″]-trithiophene–C70 donor-acceptor system
|
Crăciun, Cora
|
|
|
1208 |
C |
p.
|
artikel
|
| 8 |
Comparative investigation of the reactivity of the ignored radical HO2* with that of HO* in the case of guanine/cytosine complex
|
Ounissi, Ali
|
|
|
1208 |
C |
p.
|
artikel
|
| 9 |
Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study
|
Udagawa, Taro
|
|
|
1208 |
C |
p.
|
artikel
|
| 10 |
Computational insight into the quantum chemistry, interaction and adsorption energy of aminopolycarboxylic acid chelating agents towards metal cations
|
Ridzwan, Muhammad Haziq
|
|
|
1208 |
C |
p.
|
artikel
|
| 11 |
Computational study of interactions of the uracil molecule with the F- and O 2 - hard anions
|
Ren, Sijin
|
|
|
1208 |
C |
p.
|
artikel
|
| 12 |
Computational study of the boraformylation of allenes catalyzed by copper complexes
|
Domingos, Ivanna Gisele Rosenda
|
|
|
1208 |
C |
p.
|
artikel
|
| 13 |
Density functional theory assessment of transannular N⋯Y interactions in some medium-sized heterocycles
|
Bremner, John B.
|
|
|
1208 |
C |
p.
|
artikel
|
| 14 |
Density functional theory on ionic liquid as carbonate scale dissolver in petroleum pipelines
|
Kee Soon, Ngu
|
|
|
1208 |
C |
p.
|
artikel
|
| 15 |
Dynamic study of the D + DAu reaction based on a new ground potential energy surface
|
Zhang, Ai Jie
|
|
|
1208 |
C |
p.
|
artikel
|
| 16 |
Editorial Board
|
|
|
|
1208 |
C |
p.
|
artikel
|
| 17 |
Efficient tuning of benzocarbazole based small donor molecules with D-π-A-π-D configuration for high-efficiency solar cells via π-bridge manipulation: A DFT/ TD-DFT study
|
Etabti, Hanane
|
|
|
1208 |
C |
p.
|
artikel
|
| 18 |
Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x = 4,5, y = 2/1 and M = Au/Ni/Cu) using DFT/SERS analysis
|
Al-Otaibi, Jamelah S.
|
|
|
1208 |
C |
p.
|
artikel
|
| 19 |
First-principle investigation of boron nitride nanobelt
|
Barbosa, Leonardo S.
|
|
|
1208 |
C |
p.
|
artikel
|
| 20 |
First-principles screening upon Pd-doped HfSe2 monolayer as an outstanding gas sensor for DGA in transformers
|
Wu, Hailong
|
|
|
1208 |
C |
p.
|
artikel
|
| 21 |
Hydrogen bonding in liquid water at 1 GPa : Molecular dynamics simulation study of TIP4P/2005 water model
|
Prasad, Mahabir
|
|
|
1208 |
C |
p.
|
artikel
|
| 22 |
Hydrogen generation from hydrazine on N4 moieties graphene embedded by vanadium metal, DFT calculation
|
Küçük, H.
|
|
|
1208 |
C |
p.
|
artikel
|
| 23 |
Implementation of gradient gravitational search algorithm towards conformational search
|
Pradhan, Rojalin
|
|
|
1208 |
C |
p.
|
artikel
|
| 24 |
In silico modelling of acceptor materials by End-capped and π-linker modifications for High-Performance organic solar Cells: Estimated PCE > 18%
|
Yasir Mehboob, Muhammad
|
|
|
1208 |
C |
p.
|
artikel
|
| 25 |
Interaction of halomethane CH3Z (Z = F, Cl, Br) with X12Y12 (X = B, Al, Ga & Y = N, P, As) nanocages
|
Doust Mohammadi, Mohsen
|
|
|
1208 |
C |
p.
|
artikel
|
| 26 |
Kinetics and molecular mechanism of the Schonberg rearrangement
|
Karimi, Fereshteh S.
|
|
|
1208 |
C |
p.
|
artikel
|
| 27 |
Lead phosphate glass Nd-doped by first principles calculations
|
dos Santos, Caroline Pereira
|
|
|
1208 |
C |
p.
|
artikel
|
| 28 |
Mechanisms of bromination between thiophenes and NBS: A DFT investigation
|
Hou, Hong-Xia
|
|
|
1208 |
C |
p.
|
artikel
|
| 29 |
Molecular insight into the interaction of fluorometholone and cholesterol molecules with β-cyclodextrin and sulfobutylether-β-cyclodextrin
|
Jafari, Gholamreza
|
|
|
1208 |
C |
p.
|
artikel
|
| 30 |
Oxygen-platinum interaction in alcohol-platinum clusters: Substituent effect and implications to reactivity
|
Dancini-Pontes, Isabela
|
|
|
1208 |
C |
p.
|
artikel
|
| 31 |
RETRACTED: Study the role of MgONTs on adsorption and detection of carbon dioxide: First-principles density calculations
|
Cao, Yan
|
|
|
1208 |
C |
p.
|
artikel
|
| 32 |
Sc functionalized boron-rich C60 fullerene for efficient storage and separation of CO2 molecules: A DFT investigation
|
Esrafili, Mehdi D.
|
|
|
1208 |
C |
p.
|
artikel
|
| 33 |
Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations
|
Mazumdar, Pradyumna
|
|
|
1208 |
C |
p.
|
artikel
|
| 34 |
Targeting renin receptor for the inhibition of renin angiotensin aldosterone system: An alternative approach through in silico drug discovery
|
Loganathan, Lakshmanan
|
|
|
1208 |
C |
p.
|
artikel
|
| 35 |
Temperature dependent kinetics for the reaction between OH radicals and (E)- and (Z)- CHF = CHCl: A dual-level computational study
|
Kuzhanthaivelan, S.
|
|
|
1208 |
C |
p.
|
artikel
|
| 36 |
The effect of Co substitution on the stability and magnetic behavior of FeAg nanoalloys
|
Taran, Songül
|
|
|
1208 |
C |
p.
|
artikel
|
| 37 |
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by quantum computational methods
|
Thirunavukkarasu, M.
|
|
|
1208 |
C |
p.
|
artikel
|
| 38 |
Theoretical investigation on the stability, structural evolution, and low-energy isomer identification of polyicosahedral Cu-Ag-Au nanoalloys: A DFT study
|
Yıldırım, Hüseyin
|
|
|
1208 |
C |
p.
|
artikel
|
| 39 |
Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides
|
Donkor, Benedicta
|
|
|
1208 |
C |
p.
|
artikel
|
| 40 |
Theoretical study of mechanisms and kinetics of reactions of the O(3P) atom with alkyl hydroperoxides (ROOH) where (R = CH3 & C2H5)
|
Guleria, Kanika
|
|
|
1208 |
C |
p.
|
artikel
|
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