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                             34 results found
no title author magazine year volume issue page(s) type
1 Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs) Lu, Liang
28 4 article
2 A comparison of water–gas shift reaction on ZnO 101¯0 surface and 6Cu cluster deposited over ZnO 101¯0 surface using density functional theory studies Cong, Vo Thanh
28 4 article
3 A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure Liu, Xiaoshuo
28 4 article
4 A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections Fonseca, Sávio
28 4 article
5 A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes Fosu, Emmanuel Adu
28 4 article
6 Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study Neupane, Hari Krishna
28 4 article
7 An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation Dastan, Dara
28 4 article
8 Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation Gao, Jian
28 4 article
9 Correction to: In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer Rasul, Hezha O.
28 4 article
10 Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications Khan, Saira
28 4 article
11 Correction to: Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe‑nicotianamine complexes in graminaceous plants Gopika, S.
28 4 article
12 Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies Abchir, Oussama
28 4 article
13 DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects Al-Otaibi, Jamelah S.
28 4 article
14 Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study Shahbazi, Behzad
28 4 article
15 Dissociation mechanism of methane hydrate by CaCl2: an experimental and molecular dynamics study Ding, Tingji
28 4 article
16 Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach Nicksonsebastin, D.
28 4 article
17 Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study Chouit, Hanifa
28 4 article
18 6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery Kumar, Nandan
28 4 article
19 Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms Kostjukov, Victor V.
28 4 article
20 First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field Bajjou, Omar
28 4 article
21 Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study Zanane, F. Z.
28 4 article
22 Improving coarse-grained models of protein folding through weighting of polar-polar/hydrophobic-hydrophobic interactions into crowded spaces Beltrán, Hiram Isaac
28 4 article
23 In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment Mahdian, Soodeh
28 4 article
24 Investigation of oxygen influence to the optical properties of tirapazamine Sarlauskas, Jonas
28 4 article
25 Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics Silva, José Cícero Alves
28 4 article
26 Modeling of mutant superoxide dismutase 1 octamers with cross-linked disulfide bonds Zhang, Aidan
28 4 article
27 Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia Maurya, Shashank Kumar
28 4 article
28 Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis Bystrov, Vladimir S.
28 4 article
29 Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films Sistla, Yamini Sudha
28 4 article
30 Partial radial distribution functions for a two-component glassy solid, GeSe3, from scattering experimental data using an artificial intelligence framework Carvalho, Felipe Silva
28 4 article
31 Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer Mukherjee, Sourav
28 4 article
32 The first-principles study on Mo-doped monolayer ReS2 Li, He
28 4 article
33 Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine Hao, Lina
28 4 article
34 Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728 Saral Sariyer, Ayşegül
28 4 article
                             34 results found
 
 Koninklijke Bibliotheek - National Library of the Netherlands