Results 91 to 100 of about 17,394 (151)

Origin of the insulating phase and metal-insulator transition in the organic molecular solid <i>κ</i>-(BEDT-TTF)₂Cu₂(CN)₃. [PDF]

NPJ Comput Mater
Shin D, Pavošević F, Tancogne-Dejean N, Buzzi M, Boström EV, Rubio A.   +5 more
europepmc   +1 more source

Crystallographic and computational investigation of a bent-core Schiff base Ni(ii) complex with DNA and protein binding studies. [PDF]

RSC Adv
Alia KN, Debbarma BK, Nath S, Roy S, Kennedy AR, Adhikari S, Kumar MS, Das AK, Begum S, Mohiuddin G.   +9 more
europepmc   +1 more source

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers

, 2020
Sharmili Silvarajoo, Uwaisulqarni M. Osman, Khadijah Hilmun Kamarudin, Mohd Hasmizam Razali, Hanis Mohd Yusoff, Irshad Ul Haq Bhat, Mohd Zul Helmi Rozaini, Yusnita Juahir   +7 more
openalex   +1 more source

How topology governs cation affinity: protonation and metal coordination in 1- and 9-azahomocubane. [PDF]

RSC Adv
Adeli Z, Rouhani M, Sadeghi B.
europepmc   +1 more source

Advanced polymer-based humidity sensor for aerospace applications implementing ZnO-G: theoretical and experimental study. [PDF]

Sci Rep
Hegazy MA, Nada N, Elhaes H, Ibrahim MA, Ezzat HA.   +4 more
europepmc   +1 more source

Low Band Gap Fused Bicyclic Polymers with Heteroatoms Se and Te: A DFT-PBC Study. [PDF]

ACS Omega
Büyükmumcu Z, Selampinar F.
europepmc   +1 more source

Novel 1,2,3-Triazole–Piperazine Compounds: Synthesis, HOMO–LUMO Gap Insights, And Antioxidant Potential Via Pharmacophore Modeling

C. Geethapriya Loganathan, Karthickeyan Krishnan   +1 more
openalex   +2 more sources

Spin Coupling in Symmetric and Asymmetric Allyl and Phenalenyl Diradicals Bridged by an Inverted Singlet-Triplet System. [PDF]

J Phys Chem A
Barreca MT, Di Maiolo F.
europepmc   +1 more source

Transition Metal Complex Based On Phenoliccarboxylic Ligand: Spectroscopic Inspection, DFT/TDDFT Computations, Cytotoxicity and Molecular Docking Investigation. [PDF]

ACS Omega
Ahmed AH, Soliman KA, Alrashdi S, Alenezy EK, Ghalab S, Gad ES.   +5 more
europepmc   +1 more source

Electronic Structure of the Au Nanoparticle-TiO₂ Heterojunction: Influence of Nanoparticle Size, Shape, Oxygen Vacancies, and Temperature. [PDF]

J Phys Chem C Nanomater Interfaces
Mora Perez C, Glenna DM, Hermosillo E, Donnellan Z, Ghosh S, Gessner O, Qian J.   +6 more
europepmc   +1 more source