| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of molecular properties of l-tyrosine
|
Boča, Roman
|
|
|
29 |
8 |
|
artikel
|
| 2 |
Adsorption of industry affiliated gases on buckled aluminene for gas sensing applications
|
Khan, Muhammad Isa
|
|
|
29 |
8 |
|
artikel
|
| 3 |
Amorphous cis-1,4-polybutadiene P–V-T properties from atomistic simulations
|
Shamsieva, Aigul
|
|
|
29 |
8 |
|
artikel
|
| 4 |
A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties
|
Karabacak Atay, Çiğdem
|
|
|
29 |
8 |
|
artikel
|
| 5 |
Antioxidant capacity of simplified oxygen heterocycles and proposed derivatives by theoretical calculations
|
Borges, Rosivaldo S.
|
|
|
29 |
8 |
|
artikel
|
| 6 |
Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M = Fe, Co, Ni; n = 0 ~ 3)
|
Song, Jingli
|
|
|
29 |
8 |
|
artikel
|
| 7 |
Aqueous degradation of 6-APA by hydroxyl radical: a theoretical study
|
Aydogdu, Seyda
|
|
|
29 |
8 |
|
artikel
|
| 8 |
Biotransformation of 1-nitro-2-phenylethane ⟶ 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis
|
dos Santos, Neidy S. S.
|
|
|
29 |
8 |
|
artikel
|
| 9 |
Bond dissociation energies of ethyl valerate and tripropionin
|
Mukeba, Christian Tshikala
|
|
|
29 |
8 |
|
artikel
|
| 10 |
Building a new reasonable atomic theory
|
Zadeh, Dariush Habibollah
|
|
|
29 |
8 |
|
artikel
|
| 11 |
Carbon dioxide solubility in choline chloride-based deep eutectic solvents under diverse conditions
|
Biswas, Rima
|
|
|
29 |
8 |
|
artikel
|
| 12 |
Comparative DFT study of methanol decomposition on Mo2C(001) and Mo2C(101) surfaces
|
Shi, Yun
|
|
|
29 |
8 |
|
artikel
|
| 13 |
Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions
|
Al-Otaibi, Jamelah S.
|
|
|
29 |
8 |
|
artikel
|
| 14 |
DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses
|
Hassan, Abrar U.
|
|
|
29 |
8 |
|
artikel
|
| 15 |
Effect of preprocessing and simulation parameters on the performance of molecular docking studies
|
Callil-Soares, Pedro Henrique
|
|
|
29 |
8 |
|
artikel
|
| 16 |
EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations
|
Biswas, Gargi
|
|
|
29 |
8 |
|
artikel
|
| 17 |
Enhancing styrene monomer recovery from polystyrene pyrolysis: insights from density functional theory
|
Karunarathna, Baggya
|
|
|
29 |
8 |
|
artikel
|
| 18 |
Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis
|
dos Santos, André Flores
|
|
|
29 |
8 |
|
artikel
|
| 19 |
Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions
|
Al-Otaibi, Jamelah S.
|
|
|
29 |
8 |
|
artikel
|
| 20 |
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO2 gas sensing efficacies
|
Okon, Gideon A.
|
|
|
29 |
8 |
|
artikel
|
| 21 |
Green synthesis of heterocyclic alkenes using MCM 41 supported perchloric acid catalytic system: characterization and DFT studies
|
K., Snigdha
|
|
|
29 |
8 |
|
artikel
|
| 22 |
Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches
|
Ramasamy, Monica
|
|
|
29 |
8 |
|
artikel
|
| 23 |
Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies
|
Mirmajidi, Seyedeh Habibeh
|
|
|
29 |
8 |
|
artikel
|
| 24 |
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials
|
Doust Mohammadi, Mohsen
|
|
|
29 |
8 |
|
artikel
|
| 25 |
Interaction of glycine with Li+ in the (H2O)n (n = 0–8) clusters
|
Li, Yuan-Yi
|
|
|
29 |
8 |
|
artikel
|
| 26 |
Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties
|
Konrad, Julian
|
|
|
29 |
8 |
|
artikel
|
| 27 |
Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques
|
Afshinpour, Maral
|
|
|
29 |
8 |
|
artikel
|
| 28 |
Kinetic simulation study of femtosecond laser processing of graphene oxide: first-principles
|
Zhai, Jianwei
|
|
|
29 |
8 |
|
artikel
|
| 29 |
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition
|
Aguiar, Antônio S.N.
|
|
|
29 |
8 |
|
artikel
|
| 30 |
Molecular insights of anti-diabetic compounds and its hyaluronic acid conjugates against aldose reductase enzyme through molecular modeling and simulations study—a novel treatment option for inflammatory diabetes
|
Jayabal, D.
|
|
|
29 |
8 |
|
artikel
|
| 31 |
Molecular modeling and simulation of transition metal–doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer
|
Mian, Shabeer Ahmad
|
|
|
29 |
8 |
|
artikel
|
| 32 |
Multi-scale simulations of the mechanical behaviors of the W-Cu joint interface with a diffusion layer
|
Chen, Xin
|
|
|
29 |
8 |
|
artikel
|
| 33 |
Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance
|
Yang, Jing
|
|
|
29 |
8 |
|
artikel
|
| 34 |
Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site
|
Sitha, Sanyasi
|
|
|
29 |
8 |
|
artikel
|
| 35 |
Pd2 and CoPd dimers/N-doped graphene sensors with enhanced sensitivity for CO detection: A first-principles study
|
Sánchez-Rodríguez, E. P.
|
|
|
29 |
8 |
|
artikel
|
| 36 |
Performance prediction of polymer-fullerene organic solar cells and data mining-assisted designing of new polymers
|
Xiao, Fei
|
|
|
29 |
8 |
|
artikel
|
| 37 |
Peroxidase-like oxidative activity of cobalt-based 1D coordination polymer; experimental and theoretical investigations
|
Bashir, Masrat
|
|
|
29 |
8 |
|
artikel
|
| 38 |
Phenomenological description of the acidity of the citric acid and its deprotonated species: informational-theoretical study
|
Vázquez-Hernández, Hazel
|
|
|
29 |
8 |
|
artikel
|
| 39 |
Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications
|
Gara, Rayene
|
|
|
29 |
8 |
|
artikel
|
| 40 |
Prediction of gaseous medium insulation strength based on electrostatic potential on real space function isosurface
|
Zhang, Xingyi
|
|
|
29 |
8 |
|
artikel
|
| 41 |
Prediction of ionic conductivity from adiabatic heating in non-equilibrium molecular dynamics on various test systems
|
Ungerer, Philippe
|
|
|
29 |
8 |
|
artikel
|
| 42 |
Proton transfer between sulfonic acids and various propylamines by density functional theory calculations
|
Fedorova, Irina V.
|
|
|
29 |
8 |
|
artikel
|
| 43 |
RETRACTED ARTICLE: The ability of twisted nanographene for removal of Pb2+, Hg2+ and Cd2+ ions from wastewater: Computational study
|
Feng, Jie
|
|
|
29 |
8 |
|
artikel
|
| 44 |
Stability, electronic and catalytic properties of ConMoP(n = 1 ~ 5) clusters: A DFT study
|
Wu, Tinghui
|
|
|
29 |
8 |
|
artikel
|
| 45 |
Structural, vibrational and electronic properties of nitrogen-rich 2,4,6-triazide-1,3,5-triazine under high pressure
|
Xie, Zhi-ming
|
|
|
29 |
8 |
|
artikel
|
| 46 |
Structures and optical properties of zinc oxide nanoclusters: a combined experimental and theoretical approach
|
Orek, Cahit
|
|
|
29 |
8 |
|
artikel
|
| 47 |
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids
|
Al-Otaibi, Jamelah S.
|
|
|
29 |
8 |
|
artikel
|
| 48 |
Theoretical analysis on D-π-A triphenylamine-based dyes for dye-sensitized solar cells: effect of π-bridges on the optoelectronic, and photovoltaic properties
|
Lazrak, Malak
|
|
|
29 |
8 |
|
artikel
|
| 49 |
Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one
|
Xiao, Tingting
|
|
|
29 |
8 |
|
artikel
|
| 50 |
Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts
|
Pang, Ke
|
|
|
29 |
8 |
|
artikel
|
| 51 |
Theoretical research on the dye molecules with different π-bridge structures
|
Liu, Qun
|
|
|
29 |
8 |
|
artikel
|
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