| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Aluminum cluster for CO and O2 adsorption
|
Samanta, Bipasa
|
|
2018
|
25 |
1 |
p. 1-15
|
artikel
|
| 2 |
An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry
|
Stewart, James J. P.
|
|
2018
|
25 |
1 |
p. 1-17
|
artikel
|
| 3 |
A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide
|
Kumari, Indu
|
|
2019
|
25 |
1 |
p. 1-9
|
artikel
|
| 4 |
A simulation environment for polymeric nanoparticles based on multi-agent systems
|
Zamberlan, Alexandre de O.
|
|
2018
|
25 |
1 |
p. 1-15
|
artikel
|
| 5 |
Computational estimation of the acidities of purines and indoles
|
Geremia, Kara L.
|
|
2019
|
25 |
1 |
p. 1-7
|
artikel
|
| 6 |
Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment
|
Díaz-Cervantes, Erik
|
|
2019
|
25 |
1 |
p. 1-8
|
artikel
|
| 7 |
Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulations
|
Cao, Ting
|
|
2019
|
25 |
1 |
p. 1-10
|
artikel
|
| 8 |
Does the stability of the stacking motif surpass the planar motif in 2-amino-4-nitrophenol? — a CCSD(T) analysis
|
Deepa, Palanisamy
|
|
2018
|
25 |
1 |
p. 1-9
|
artikel
|
| 9 |
Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy
|
Xu, Zhen
|
|
2019
|
25 |
1 |
p. 1-10
|
artikel
|
| 10 |
Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation
|
Rodríguez Juárez, A.
|
|
2019
|
25 |
1 |
p. 1-14
|
artikel
|
| 11 |
Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3–5 eV
|
Faron, Dawid
|
|
2019
|
25 |
1 |
p. 1-11
|
artikel
|
| 12 |
Geometries, stabilities, and magnetic properties of Co2Bn (n = 1–10) clusters
|
Hao, Aiqin
|
|
2019
|
25 |
1 |
p. 1-7
|
artikel
|
| 13 |
Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses
|
Guzmán-Angel, Daniela
|
|
2019
|
25 |
1 |
p. 1-10
|
artikel
|
| 14 |
Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes
|
Zhang, XingHui
|
|
2019
|
25 |
1 |
p. 1-6
|
artikel
|
| 15 |
Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes
|
Arvayo-Zatarain, Jorge Alfonso
|
|
2018
|
25 |
1 |
p. 1-10
|
artikel
|
| 16 |
Perfluorinated compounds binding to estrogen receptor of different species: a molecular dynamic modeling
|
Qu, Kaili
|
|
2018
|
25 |
1 |
p. 1-10
|
artikel
|
| 17 |
Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight
|
Orenha, Renato P.
|
|
2018
|
25 |
1 |
p. 1-11
|
artikel
|
| 18 |
Structure and function prediction of arsenate reductase from Deinococcus indicus DR1
|
Chauhan, Deepika
|
|
2019
|
25 |
1 |
p. 1-9
|
artikel
|
| 19 |
The chalcogen bond in F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2) complexes
|
Yan, Nan
|
|
2019
|
25 |
1 |
p. 1-8
|
artikel
|
| 20 |
Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl
|
Wu, Junyong
|
|
2019
|
25 |
1 |
p. 1-7
|
artikel
|
| 21 |
Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs)
|
Li, Butong
|
|
2019
|
25 |
1 |
p. 1-6
|
artikel
|
| 22 |
Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation
|
Hang, Gui-Yun
|
|
2019
|
25 |
1 |
p. 1-15
|
artikel
|
| 23 |
Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers
|
ElKhattabi, S.
|
|
2019
|
25 |
1 |
p. 1-9
|
artikel
|
| 24 |
Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds
|
Lian, Peng
|
|
2019
|
25 |
1 |
p. 1-9
|
artikel
|
| 25 |
Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products
|
Pino, Natalia
|
|
2019
|
25 |
1 |
p. 1-10
|
artikel
|
| 26 |
Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent
|
Wang, Xiaohui
|
|
2018
|
25 |
1 |
p. 1-18
|
artikel
|
| 27 |
The symmetry breaking phenomenon in heteronine analogues due to the pseudo Jahn-Teller effect
|
Ilkhani, Ali Reza
|
|
2019
|
25 |
1 |
p. 1-11
|
artikel
|
| 28 |
Understanding the nature of bonding interactions in the carbonic acid dimers
|
Zapata–Escobar, Andy D.
|
|
2019
|
25 |
1 |
p. 1-10
|
artikel
|
Tijdschrift beschrijving