| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products
|
Li, Peng
|
|
|
26 |
6 |
|
artikel
|
| 2 |
Ab initio studies of the effect of the fluorination on deprotonation reaction of the benzene sulfonic acid
|
Fukushima, Akinori
|
|
|
26 |
6 |
|
artikel
|
| 3 |
A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives
|
Kurban, Mustafa
|
|
|
26 |
6 |
|
artikel
|
| 4 |
A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex
|
Franklin, Latasha M.
|
|
|
26 |
6 |
|
artikel
|
| 5 |
A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8)
|
Shamim, Siraj Ud Daula
|
|
|
26 |
6 |
|
artikel
|
| 6 |
Adsorption of hazardous atoms on the surface of TON zeolite and bilayer silica: a DFT study
|
Shahmoradi, A.
|
|
|
26 |
6 |
|
artikel
|
| 7 |
A reconnaissance DFT study of the full conformational analysis of N−formyl−L−serine−L−alanine−NH2 dipeptide
|
Chahkandi, Behzad
|
|
|
26 |
6 |
|
artikel
|
| 8 |
A theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone
|
Rajendran, Niranjana Devi
|
|
|
26 |
6 |
|
artikel
|
| 9 |
Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides
|
Kognole, Abhishek A.
|
|
|
26 |
6 |
|
artikel
|
| 10 |
Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies
|
Zhu, Lijuan
|
|
|
26 |
6 |
|
artikel
|
| 11 |
Bound state solutions of the Schrödinger equation and its application to some diatomic molecules
|
Onate, C. A.
|
|
|
26 |
6 |
|
artikel
|
| 12 |
Capacity of C4H8Ti4 cluster for adsorption of CO2 and CO: a computational study
|
Chahal, Ankur
|
|
|
26 |
6 |
|
artikel
|
| 13 |
Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems
|
Vessally, Esmail
|
|
|
26 |
6 |
|
artikel
|
| 14 |
Comparative modelling studies of fruit bromelain using molecular dynamics simulation
|
Pang, Wei Cheng
|
|
|
26 |
6 |
|
artikel
|
| 15 |
Design and properties of N,N’-linked bis-1,2,4-triazoles compounds as promising energetic materials
|
Bao, Fang
|
|
|
26 |
6 |
|
artikel
|
| 16 |
Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells
|
Afzal, Zainab
|
|
|
26 |
6 |
|
artikel
|
| 17 |
DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM
|
da Silva, Victor Hugo Malamace
|
|
|
26 |
6 |
|
artikel
|
| 18 |
Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say?
|
Agoni, Clement
|
|
|
26 |
6 |
|
artikel
|
| 19 |
Effect of potassium on carbon adsorption on the Co(0001) surface
|
Zhang, Zheng
|
|
|
26 |
6 |
|
artikel
|
| 20 |
Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniques
|
Muhammad, Auwal
|
|
|
26 |
6 |
|
artikel
|
| 21 |
Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives
|
Fileti, Eudes Eterno
|
|
|
26 |
6 |
|
artikel
|
| 22 |
High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies
|
Zhang, Xiuxiu
|
|
|
26 |
6 |
|
artikel
|
| 23 |
Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule
|
Gassoumi, Bouzid
|
|
|
26 |
6 |
|
artikel
|
| 24 |
Hydrogen bonds in anoplin peptides aid in identification of a structurally stable therapeutic drug scaffold
|
Ranade, Shruti Sunil
|
|
|
26 |
6 |
|
artikel
|
| 25 |
In silico identification of new inhibitors for βeta-2-glycoprotein I as a major antigen in antiphospholipid antibody syndrome
|
Mahdian, Soodeh
|
|
|
26 |
6 |
|
artikel
|
| 26 |
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses
|
Akman, Feride
|
|
|
26 |
6 |
|
artikel
|
| 27 |
Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained model
|
Li, Bei
|
|
|
26 |
6 |
|
artikel
|
| 28 |
Mechanism of antioxidant properties of quercetin and quercetin-DNA complex
|
Song, Xiaoli
|
|
|
26 |
6 |
|
artikel
|
| 29 |
Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations
|
Behjatmanesh-Ardakani, R.
|
|
|
26 |
6 |
|
artikel
|
| 30 |
Molecular dynamics simulation of coalescence kinetics and neck growth in laser additive manufacturing of aluminum alloy nanoparticles
|
Nandy, Jyotirmoy
|
|
|
26 |
6 |
|
artikel
|
| 31 |
Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study
|
Iyakutti, K.
|
|
|
26 |
6 |
|
artikel
|
| 32 |
Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors
|
Hammad, Sara
|
|
|
26 |
6 |
|
artikel
|
| 33 |
Phase stability and optoelectronic characteristics of Ba1−xBexS: a DFT-based simulation
|
Gagui, S.
|
|
|
26 |
6 |
|
artikel
|
| 34 |
Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory study
|
Ma, Peng
|
|
|
26 |
6 |
|
artikel
|
| 35 |
Reaction mechanism of synthetic thorium sulfides: theoretical calculation study
|
Zhao, Huifeng
|
|
|
26 |
6 |
|
artikel
|
| 36 |
Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory
|
Azam, Sikander
|
|
|
26 |
6 |
|
artikel
|
| 37 |
Selected arylsulphonyl pyrazole derivatives as potential Chk1 kinase ligands—computational investigations
|
Czaja, Kornelia
|
|
|
26 |
6 |
|
artikel
|
| 38 |
Structural analyses and force fields comparison for NACore (68–78) and SubNACore (69–77) fibril segments of Parkinson’s disease
|
Alıcı, Hakan
|
|
|
26 |
6 |
|
artikel
|
| 39 |
Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight
|
Allal, Hamza
|
|
|
26 |
6 |
|
artikel
|
| 40 |
Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations
|
Uğur, Ş.
|
|
|
26 |
6 |
|
artikel
|
| 41 |
Study on phonon spectra and heat capacities of CL-20/MTNP cocrystal and co-formers by density functional theory method
|
Guo, Rong
|
|
|
26 |
6 |
|
artikel
|
| 42 |
The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics
|
Shafiq UrRehman,
|
|
|
26 |
6 |
|
artikel
|
| 43 |
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods
|
Mierzwa, Grzegorz
|
|
|
26 |
6 |
|
artikel
|
| 44 |
Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines
|
Acharjee, Nivedita
|
|
|
26 |
6 |
|
artikel
|
| 45 |
Theoretical exploration about the thermal stability and detonation properties of nitro-substituted hypoxanthine
|
Li, Butong
|
|
|
26 |
6 |
|
artikel
|
| 46 |
Theoretical investigations on mechanisms and kinetics of CH2XO2 (X=F, Cl) with Cl reaction in the atmosphere
|
Zhang, Yunju
|
|
|
26 |
6 |
|
artikel
|
| 47 |
Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes
|
Duverger, E.
|
|
|
26 |
6 |
|
artikel
|
| 48 |
Theoretical study of rhodium(III)-catalyzed synthesis of benzoxepine and coumarin
|
Zhang, Xinghui
|
|
|
26 |
6 |
|
artikel
|
| 49 |
Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts
|
Roznowska, Aleksandra
|
|
|
26 |
6 |
|
artikel
|
| 50 |
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study
|
Rahimi, Rezvan
|
|
|
26 |
6 |
|
artikel
|
| 51 |
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
|
Shu, Chong
|
|
|
26 |
6 |
|
artikel
|
| 52 |
Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments
|
Shehata, Mohamed
|
|
|
26 |
6 |
|
artikel
|
Tijdschrift beschrijving