Results 21 to 30 of about 17,005 (204)

Estudio computacional de compuestos anticancerígenos heterocíclicos mediante el método nbo [PDF]

, 2022
En el presente estudio, el método NBO contiene las energías HOMO y LUMO calculadas para 10 fármacos anticancerígenos heterocíclicos diferentes utilizando B3LYP/6-31G(d,p).
Monajjemi, Majid, Tazikeh-Lemeski, Elham, Shekarkhand, Marzieh, Zaré, Karim, Sayadian, Masoumeh, Majid Monajjemi, Masoumeh Sayadian, Elham Tazikeh-Lemeski, Marzieh Shekarkhand, Karim Zare   +9 more
core   +1 more source

Novel 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene ligand: Synthesis, X-ray crystallographic studies, spectroscopic characterization and DFT calculations [PDF]

Chemical Review and Letters, 2019
In the present work, a combined theoretical and experimental investigation on the properties of 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene is reported.
Fatemeh Valinia, Nasrin Shojaei, Parisa Ojaghloo   +2 more
doaj   +1 more source

Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2020
Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set.
Anoop Kumar Pandey, Vijay Narayan Mishra, Vijay Singh   +2 more
doaj   +1 more source

Protein-Sized Chiral Fe₁₆₈ Cages with NbO-Type Topology

, 2016
Protein-Sized Chiral Fe168 Cages with NbO-Type ...
Rodolphe Clérac (1366005), En-Bo Wang (1578373), Yang-Guang Li (1387173), Shuang Yao (792825), Zhi-Ming Zhang (33286), Zhong-Min Su (1362675), Ying Lu (66401)   +6 more
core   +3 more sources

A velocity map imaging study of multiphoton photodissociation and photoionisation dynamics in niobium oxide, NbO [PDF]

, 2020
Velocity map imaging has transformed our capabilities in terms of determining photofragmentation and photoionisation thresholds. Here, we present an investigation into the multi-photon dissociation and photoionisation dynamics of niobium monoxide (NbO ...

core   +1 more source

مطالعه کوانتومی، ترمودینامیکی،AIMو NBO برهم کنش مولکول نیترامید با AlNNTs خالص و جایگزین شده با B,As,B&As [PDF]

International Journal of New Chemistry, 2019
چکیدهدر این کار با استفاده از نظریه تابع چگالی جذب مولکول نیترامید بر روی سطح نانو لوله آرمچیر (4و4) آلومینیم نیترید خالص و جایگزین شده با B، As و B&As مورد بررسی قرار گرفته است.
Mahdi Rezaei Sameti, Sedigheh Azadi doureh   +1 more
doaj   +1 more source

A hybrid Pt/NbO/CNTs catalyst with high activity and durability for oxygen reduction reaction in PEMFC [PDF]

, 2020
To improve the kinetics and durability of Pt-based electrodes toward the oxygen reduction reaction (ORR), high electroactive and stable catalysts were synthesized by depositing Pt over niobium oxide (NbO) supported on commercial multi-wall carbon ...
Easton, E. B., Ebralidze, I. I., Alipour Moghadam Esfahani, R., Specchia, S., Vankova, S. K.   +4 more
core   +1 more source

Theoretical Study on the Conformational Equilibrium of 1’, 2' and 3'-Nitro-4-hydroxy-3-methoxy Chalcone Isomers

Orbital: The Electronic Journal of Chemistry, 2021
This paper presents the conformational analysis of three chalcone compounds, 1'-nitro-4-hydroxy-3-metoxychalcoea (o-CHAL), 2'-nitro-4-hydroxy-3-metoxychalcone (m-CHAL) and 3'-nitro-4-hydroxiy3-metoxychalcone (p-CHAL).
Hualace Vinicius Emiliano, Thiago de Castro Rozada, Raphaela Pereira Guaringue, Barbara Celânia Fiorin   +3 more
doaj   +1 more source

Structure of Imidazolium-N-phthalolylglycinate Salt Hydrate: Combined Experimental and Quantum Chemical Calculations Studies

Crystals, 2020
An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+−NPG−−HYD has been characterized thoroughly using various
Mohammad Usman, Rais Ahmad Khan, Mohammad H. Jaafar, Ali Alsalme, Sartaj Tabassum   +4 more
doaj   +1 more source

The Effect of Substitution and Polymerization of 2,7-Divinylcarbazole-benzo-bis-thiadiazole on Optoelectronic Properties: A DFT Study

Orbital: The Electronic Journal of Chemistry, 2021
In this work, we present the study of the conjugated copolymers 2,7-divinylcabazole and benzo-bis-thiadiazole, by the DFT method using the base B3LYP/6-31G (d, p).
Mohamed Jabha, Abdellah El Alaoui, Abdellah Jarid, El Houssine Mabrouk   +3 more
doaj   +1 more source