| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water
|
Zheng, Yan-Zhen
|
|
2019
|
25 |
3 |
p. 1-10
|
artikel
|
| 2 |
Analysis of two novel 1–4 quinolinone structures with bromine and nitrobenzyl ligands
|
Michelini, Lidiane J.
|
|
2019
|
25 |
3 |
p. 1-12
|
artikel
|
| 3 |
An in silico design of bioavailability for kinase inhibitors evaluating the mechanistic rationale in the CYP metabolism of erlotinib
|
Chelli, Sai Manohar
|
|
2019
|
25 |
3 |
p. 1-10
|
artikel
|
| 4 |
Argo: a data analysis program for quantum chemical calculations
|
Semidalas, Emmanouil C.
|
|
2019
|
25 |
3 |
p. 1-6
|
artikel
|
| 5 |
A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis
|
Suvitha, A.
|
|
2019
|
25 |
3 |
p. 1-11
|
artikel
|
| 6 |
Atomistic analysis of the thermomechanical properties of Sn–Ag–Cu solder materials at the nanoscale with the MEAM potential
|
Motalab, M.
|
|
2019
|
25 |
3 |
p. 1-10
|
artikel
|
| 7 |
CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation
|
Oliveira Neto, Pedro H. de
|
|
2019
|
25 |
3 |
p. 1-5
|
artikel
|
| 8 |
Co-doped triel–pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency
|
Sadeghi, Sadegh
|
|
2019
|
25 |
3 |
p. 1-7
|
artikel
|
| 9 |
Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds
|
Adeniyi, Adebayo A.
|
|
2019
|
25 |
3 |
p. 1-20
|
artikel
|
| 10 |
Density functional theory study of selective aerobic oxidation of cyclohexane: the roles of acetic acid and cobalt ion
|
Yuan, Enxian
|
|
2019
|
25 |
3 |
p. 1-10
|
artikel
|
| 11 |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation
|
Santos, Giovanny Carvalho dos
|
|
2019
|
25 |
3 |
p. 1-13
|
artikel
|
| 12 |
Donor–acceptor symmetric and antisymmetric tunneling matrix elements: a pathway model investigation of protein electron transfer
|
Andrade, P. C. P. de
|
|
2019
|
25 |
3 |
p. 1-9
|
artikel
|
| 13 |
Effect of aluminum content on detonation velocity and density of emulsion explosives
|
Mishra, Arvind Kumar
|
|
2019
|
25 |
3 |
p. 1-5
|
artikel
|
| 14 |
Effect of external electric field on C–X ··· π halogen bonds
|
Tokatlı, Ahmet
|
|
2019
|
25 |
3 |
p. 1-17
|
artikel
|
| 15 |
Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation
|
Guo, Cai-Hong
|
|
2019
|
25 |
3 |
p. 1-11
|
artikel
|
| 16 |
Improving the theoretical description of charge transport in organic crystals
|
Cunha, Wiliam F. da
|
|
2019
|
25 |
3 |
p. 1-7
|
artikel
|
| 17 |
Influence of nanotube section on carboplatin confinement
|
Bentin, Jérémy
|
|
2019
|
25 |
3 |
p. 1-9
|
artikel
|
| 18 |
Influences of pressure on structural and electronic properties of four types of HMX
|
Qin, Han
|
|
2019
|
25 |
3 |
p. 1-9
|
artikel
|
| 19 |
Insights into DNA polymerase δ’s mechanism for accurate DNA replication
|
Foley, M. C.
|
|
2019
|
25 |
3 |
p. 1-20
|
artikel
|
| 20 |
Molecular modeling and experimental study of a new peptide-based microextraction fiber for preconcentrating morphine in urine samples
|
Riahi-Zanjani, Bamdad
|
|
2019
|
25 |
3 |
p. 1-12
|
artikel
|
| 21 |
Motion in a crowded environment: the influence of obstacles’ size and shape and model of transport
|
Polanowski, Piotr
|
|
2019
|
25 |
3 |
p. 1-11
|
artikel
|
| 22 |
Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation
|
Caldeira, Mariana Toretti
|
|
2019
|
25 |
3 |
p. 1-12
|
artikel
|
| 23 |
Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations
|
Shahane, Ganesh
|
|
2019
|
25 |
3 |
p. 1-13
|
artikel
|
| 24 |
Predicting protein tertiary structure and its uncertainty analysis via particle swarm sampling
|
Álvarez, Óscar
|
|
2019
|
25 |
3 |
p. 1-26
|
artikel
|
| 25 |
Relationship between photo-physical and electrochemical properties of D-π-A compounds regarding solar cell applications. 1. Substituent type effect in photovoltaic performance
|
Ortega, E.
|
|
2019
|
25 |
3 |
p. 1-11
|
artikel
|
| 26 |
Retraction Note to: Theoretical study of the fragmentation of ionized benzophenone
|
Khemiri, Noura
|
|
2019
|
25 |
3 |
p. 1
|
artikel
|
| 27 |
Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis
|
Groenewald, Wilma
|
|
2019
|
25 |
3 |
p. 1-12
|
artikel
|
| 28 |
Spin polarization in graphene nanoribbons functionalized with nitroxide
|
Morozov, Vitaly
|
|
2019
|
25 |
3 |
p. 1-5
|
artikel
|
| 29 |
State-specific electrostatic potential descriptors for estimating solvatochromic effects
|
Wang, Lulu
|
|
2019
|
25 |
3 |
p. 1-8
|
artikel
|
| 30 |
Structural study to analyze the DNA-binding properties of DsrC protein from the dsr operon of sulfur-oxidizing bacterium Allochromatium vinosum
|
Ghosh, Semanti
|
|
2019
|
25 |
3 |
p. 1-12
|
artikel
|
| 31 |
Study of the Wilcox torsion balance in solution for a Tröger’s base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach
|
Heßelmann, Andreas
|
|
2019
|
25 |
3 |
p. 1-16
|
artikel
|
| 32 |
Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces
|
Qin, Qiaoqiao
|
|
2019
|
25 |
3 |
p. 1-10
|
artikel
|
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