Digital Library
Close Browse articles from a journal
 
Search for with title:
ABCDEFGHIJKLMNOPQRSTUVWXYZ

     Journal description
       All volumes of the corresponding journal
         All issues of the corresponding volume
                                       All articles of the corresponding issues
 
                             33 results found
no title author magazine year volume issue page(s) type
1 A computational investigation of twelve phenylurea herbicides including photoexcitation and structural relaxation Vang, Feiling
1233 C p.
 article
2 A computational mechanistic study of gold-catalyzed intermolecular alkene difunctionalization/cross-coupling reactions Xing, Yang-Yang
1233 C p.
 article
3 A quantum chemical investigation of the interaction of perfluoropropionic acid with monoethanolamine and sulfuric acid in the atmosphere Medeiros, Flávio Soares
1233 C p.
 article
4 A state-of-the-art theoretical method for estimating ultrasonic velocity in ionic liquid mixtures: An extension of McAllister's interaction model Sirohi, Archana
1233 C p.
 article
5 A theoretical prediction of 2D covalent organic frameworks constructed by B-heterocyclic carbenes Li, Huijuan
1233 C p.
 article
6 Boron and oxygen decorated Zn-doped aluminum/boron nitride and graphene/boron nitride heterostructures for the adsorption of phosgene gas: Density functional theory outlook Adalikwu, Stephen A.
1233 C p.
 article
7 Chemical reactivity and regioselectivity investigation for the formation of 3,5-disubstituted isoxazole via cycloaddition [2 + 3] and antitrypanosomal activity prediction Abdessadak, Oumayma
1233 C p.
 article
8 Decoding dominant interaction patterns in halogenated dimers: A journey from halogen bonding to Van der Waals interactions Liu, Fang
1233 C p.
 article
9 DFT calculations, molecular docking, binding free energy analysis and cytotoxicity assay of 7,7-dimethylaporphine alkaloids with methylenedioxy ring in positions 1 and 2 Branches, Adjane Dalvana S.
1233 C p.
 article
10 Discovery of biomimetic iron-catalyzed mechanism for CH amination of alkylamine compounds and mechanism-guided design Dong, Lu
1233 C p.
 article
11 Dopamine adsorption on OH-functionalized metal phthalocyanines [MPc] (M = Mg, Co) in gas and solvent (water, ethanol) medium: A DFT study Sangeetha, Thekkayil
1233 C p.
 article
12 Editorial Board
1233 C p.
 article
13 Exploring elastic anisotropies, mechanical, thermodynamic, optical properties and structural stability of the new possible 312 MAX phases Hf 3 Ge X 2 ( X = C, N and B). Ab-initio study Rougab, Mourad
1233 C p.
 article
14 Exploring High-Performance All-Inorganic perovskite materials for Next-Generation photovoltaic Applications: A theoretical study on Cs2TlBiX6 (X = Cl, Br, I) Qi, Fangfang
1233 C p.
 article
15 Haeckelite mediated reduction of CO2 by molecular hydrogen. A DFT study Narváez, Wilmer Esteban Vallejo
1233 C p.
 article
16 Inhibitory effect of saffron components on hIAPP fibrils formation; a molecular dynamics simulation study Kordzadeh, Azadeh
1233 C p.
 article
17 Novel nanotubes based on methylene-bridged cycloparaphenyleneas as highly efficient catalysts for oxygen evolution reaction Abdelsalam, Hazem
1233 C p.
 article
18 Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: A DFT study Immanuel, Selvaraj
1233 C p.
 article
19 Photoinduced conductance and carrier switching in homoannulene ester derivatives: A theoretical exploration Ghosh, Samidh
1233 C p.
 article
20 Pressure-induced DFT evaluation of MSnI3 (M = K, Rb) perovskites for electronic phase transition and enhanced optoelectronic utilization Rony, Jahid Kabir
1233 C p.
 article
21 Proton affinity Revisited: Benchmarking computational approaches for accurate predictions Mathew, Manjesh
1233 C p.
 article
22 Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics Kacimi, R.
1233 C p.
 article
23 Quantum dynamics studies on reactive scattering of Cl with rotationally excited H 2 Zhang, Xingyu
1233 C p.
 article
24 Structure-property relationship of N-substituted triazolonitroindazoles: A comprehensive study on linear and non-linear optics, as a function of quantum parameters employing density function theory Moumad, Aziz
1233 C p.
 article
25 Study of the mechanical properties of OsS2 and its enhanced optoelectronic performance under Fe/Ru doping Thapa, B.
1233 C p.
 article
26 Study on ORR reaction of B-doped graphene supported Co atoms with different defects Ju, Zeliang
1233 C p.
 article
27 The CuTe Molecule: Theoretical investigation of the electronic structure and dipole moments of the ground and lowest excited states with rovibrational calculations Abdul Al, Saleh N.
1233 C p.
 article
28 Theoretical approach to the protonation of Anderson type polyoxometalate [XM6O24] n - (X = I, Te, and Sb, M = Mo and W, and n = 5,6,7) Guermi, Ikram Nour El Hoda
1233 C p.
 article
29 Theoretical exploration on the aromaticity regulation of prophyrazine by (de)protonation and (de)hydrogenation Li, jinpeng
1233 C p.
 article
30 Theoretical insights on the interaction between p-synephrine and Metformin: A DFT, QTAIM and Drug-Likeness investigation Prince Makarios Paul, S.
1233 C p.
 article
31 Tuning photovoltaic performance of co-doped graphene quantum dots Cui, Peng
1233 C p.
 article
32 Unveiling the potential of graphene and graphyne electrodes in lithium-ion batteries: A DFT modeling approach Dias, Raul E.
1233 C p.
 article
33 Y decorated B40 fullerene as a promising candidate for CO2 efficient storage and Separation: A DFT study Kabiri, Mahsa
1233 C p.
 article
                             33 results found
 
 Koninklijke Bibliotheek - National Library of the Netherlands