| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes
|
Savasci, Gökcen
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 2 |
A DFT-based analysis of adsorption of Cd2+, Cr3+, Cu2+, Hg2+, Pb2+, and Zn2+, on vanillin monomer: a study of the removal of metal ions from effluents
|
Ribeiro, Igor Hernandes Santos
|
|
2019
|
25 |
9 |
p. 1-9
|
artikel
|
| 3 |
Antimicrobial peptide ROAD–1 triggers phase change in local membrane environment to execute its activity
|
Vasudevan, Sheeja V.
|
|
2019
|
25 |
9 |
p. 1-15
|
artikel
|
| 4 |
Comparison of catalytic performance of metal-modified SAPO-34: a molecular simulation study
|
Dong, Xiuqin
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 5 |
Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I
|
Kriebel, Maximilian
|
|
2019
|
25 |
9 |
p. 1-4
|
artikel
|
| 6 |
Defect-driven rotating system based on a double-walled carbon nanotube and graphene
|
Lin, Xiaotian
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 7 |
DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine–based high–energy density compounds
|
Khan, Raza Ullah
|
|
2019
|
25 |
9 |
p. 1-14
|
artikel
|
| 8 |
Dielectric and optical properties of porous graphenes with uniform pore structures
|
Wang, Xian
|
|
2019
|
25 |
9 |
p. 1-9
|
artikel
|
| 9 |
Discovery of novel natural compound inhibitors targeting estrogen receptor α by an integrated virtual screening strategy
|
Yu, Enguang
|
|
2019
|
25 |
9 |
p. 1-11
|
artikel
|
| 10 |
Effect of CO2 and H2O on the behavior of shale gas confined inside calcite [104] slit-like nanopore: a molecular dynamics simulation study
|
Berghe, Gabriel
|
|
2019
|
25 |
9 |
p. 1-11
|
artikel
|
| 11 |
Electronic structure properties of transition metal dichalcogenide nanotubes: a DFT benchmark
|
Alencar Rocha, Rafael de
|
|
2019
|
25 |
9 |
p. 1-7
|
artikel
|
| 12 |
Electrostatic/entropic macromolecule manipulation in nanochannel. Swapping of macromolecule locations
|
Nowicki, Waldemar
|
|
2019
|
25 |
9 |
p. 1-12
|
artikel
|
| 13 |
Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study
|
Talib, Shamraiz Hussain
|
|
2019
|
25 |
9 |
p. 1-10
|
artikel
|
| 14 |
H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series
|
Xinying, Li
|
|
2019
|
25 |
9 |
p. 1-4
|
artikel
|
| 15 |
Insights into pathological mutations in insulin-like growth factor I through in silico screening and molecular dynamics simulation
|
Liu, Guangjian
|
|
2019
|
25 |
9 |
p. 1-12
|
artikel
|
| 16 |
In silico evaluation of condensed and hydrolysable tannins as inhibitors of pancreatic α-amylase
|
Bueno, Paulo Sérgio Alves
|
|
2019
|
25 |
9 |
p. 1-9
|
artikel
|
| 17 |
In silico investigations on the binding efficacy and allosteric mechanism of six different natural product compounds towards PTP1B inhibition through docking and molecular dynamics simulations
|
SarathKumar, Baskaran
|
|
2019
|
25 |
9 |
p. 1-17
|
artikel
|
| 18 |
Interaction of H2O with (CuS)n, (Cu2S)n, and (ZnS)n small clusters (n = 1–4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions
|
Wrighton-Araneda, Kerry
|
|
2019
|
25 |
9 |
p. 1-11
|
artikel
|
| 19 |
Investigation of reorganization of a nanocrystalline grain boundary network during biaxial creep deformation of nanocrystalline Ni using molecular dynamics simulation
|
Pal, Snehanshu
|
|
2019
|
25 |
9 |
p. 1-12
|
artikel
|
| 20 |
Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation
|
Barfeii, Hamideh
|
|
2019
|
25 |
9 |
p. 1-17
|
artikel
|
| 21 |
Modeling of silicon- and aluminum-doped phosphorene nanoflakes
|
Olmedo, Esaú Martínez
|
|
2019
|
25 |
9 |
p. 1-11
|
artikel
|
| 22 |
Modeling water purification by an aquaporin-inspired graphene-based nano-channel
|
Lohrasebi, A.
|
|
2019
|
25 |
9 |
p. 1-9
|
artikel
|
| 23 |
Molecular dynamics research on effect of doping defects on properties of PETN
|
Qi, Chun-bao
|
|
2019
|
25 |
9 |
p. 1-9
|
artikel
|
| 24 |
Molecular modeling of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli
|
Cuesta, Sebastián
|
|
2019
|
25 |
9 |
p. 1-12
|
artikel
|
| 25 |
Molecular simulation of nanoparticles composed of mono- and bi-dispersed poly(ethylene oxide)
|
Vao-soongnern, Visit
|
|
2019
|
25 |
9 |
p. 1-10
|
artikel
|
| 26 |
New paths of cyanogenesis from enzymatic-promoted cleavage of β-cyanoglucosides are suggested by a mixed DFT/QTAIM approach
|
Díaz-Sobac, Rafael
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 27 |
Photoluminescence spectrum using DFT for double-walled carbon nanotubes with metallic constituents
|
Victoria, A. P. Rodríguez
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 28 |
Position-dependent mass Schrödinger equation for exponential-type potentials
|
Ovando, G.
|
|
2019
|
25 |
9 |
p. 1-11
|
artikel
|
| 29 |
Quantum approach to the mechanism of monothiopyrophosphate isomerization
|
Paneth, Agata
|
|
2019
|
25 |
9 |
p. 1-7
|
artikel
|
| 30 |
Role of electronic kinetic energy and resultant gradient information in chemical reactivity
|
Nalewajski, Roman F.
|
|
2019
|
25 |
9 |
p. 1-19
|
artikel
|
| 31 |
Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study
|
Santosh, R.
|
|
2019
|
25 |
9 |
p. 1-10
|
artikel
|
| 32 |
Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis
|
Rocha, Marcus V. J.
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 33 |
Synergistic long-range effects of mutations underlie aggregation propensities of amylin analogues
|
Alves, Nelson A.
|
|
2019
|
25 |
9 |
p. 1-11
|
artikel
|
| 34 |
Synthesis, spectroscopy, and theoretical calculations of some 2-thiohydantoin derivatives as possible new fungicides
|
Kobyłka, Katarzyna
|
|
2019
|
25 |
9 |
p. 1-10
|
artikel
|
| 35 |
Theoretical calculation into the effect of molar ratio on the structures, stability, mechanical properties and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/ 1,3,5-trinitro-1,3,5-triazacyco-hexane cocrystal
|
Shi, Ye-Bai
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 36 |
Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug
|
Wazzan, Nuha
|
|
2019
|
25 |
9 |
p. 1-19
|
artikel
|
| 37 |
Theoretical study on reaction mechanism of synthesis of iridium complexes having cyclometalated acyclic diaminocarbene ancillary ligands
|
Zhang, Xinghui
|
|
2019
|
25 |
9 |
p. 1-8
|
artikel
|
| 38 |
Theoretical study on the weak interaction and energy performance of nitroformate salts and nitroformate-based propellant formulations
|
Du, Lixiaosong
|
|
2019
|
25 |
9 |
p. 1-10
|
artikel
|
| 39 |
Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties
|
Suarez, Eduardo Diaz
|
|
2019
|
25 |
9 |
p. 1-10
|
artikel
|
| 40 |
Thermal stability and detonation character of nitro-substituted derivatives of imidazole
|
Li, Butong
|
|
2019
|
25 |
9 |
p. 1-7
|
artikel
|
| 41 |
The structural basis for membrane assembly of immunoreceptor signalling complexes
|
Dube, Namita
|
|
2019
|
25 |
9 |
p. 1-14
|
artikel
|
| 42 |
Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations
|
Tohidifar, Leila
|
|
2019
|
25 |
9 |
p. 1-15
|
artikel
|
| 43 |
UV-vis absorption spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins on the basis of axial ligation and pyridine protonation
|
Jayachandran, Pavithra
|
|
2019
|
25 |
9 |
p. 1-13
|
artikel
|
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