Results 101 to 110 of about 19,829 (269)

Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study

Advanced Physics Research, EarlyView.
P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali, Adnan Ali Khan, Iqtidar Ahmad, Yu‐Jia Zeng   +3 more
wiley   +1 more source

2-[(4-Chlorophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic).
Ignez Caracelli, Julio Zukerman-Schpector, Henrique J. Traesel, Paulo R. Olivato, Mukesh M. Jotani, Edward R. T. Tiekink   +5 more
doaj   +1 more source

DFT Insight Into Physical Properties of Halide Ions Replacements in Oxo‐Selenate Halide Compounds for Photovoltaic Application

Energy Science &Engineering, EarlyView.
Using density functional theory (CASTEP, GGA–PBE), the structural, electronic, optical, and mechanical properties of YSeO₃X (X = F, Cl, Br, and I) compounds are systematically investigated. The materials have exhibited structural stability, tunable band gaps, strong optical absorption, anisotropic ductile behavior, and promising potential for ...
Nawishta Jabeen, Ahmad Hussain, Ali Yaqoob, Omer Musa, Aseel Smerat, Joy Djuansjah   +5 more
wiley   +1 more source

Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2018
The crystal structures of 6-methoxy-1,3-benzoxathiol-2-one, C9H8O3S, (I), and 2-oxo-1,3-benzoxathiol-6-yl acetate, C9H6O4S, (II), are described. Compound (I) is almost planar (r.m.s. deviation for the non-H atoms = 0.011 Å), whereas (II) shows a substantial twist between the fused-ring system and the acetate substituent [dihedral angle = 74.42 (3 ...
Chazin, Eliza de L., Sanches, Paola de S., Vasconcelos, Thatyana R. A., Gomes, Claudia R. B., Wardell, James, Harrison, William T. A.   +5 more
openaire   +4 more sources

Crystal structure and Hirshfeld surface analysis of dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-κN4)pyridine-κN]palladium(II) dimethylformamide monosolvate

Acta Crystallographica Section E: Crystallographic Communications
This study presents the synthesis, characterization and Hirshfeld surface analysis of the title mononuclear complex, [PdCl2(C12H14N4)]·C3H7NO. The compound crystalizes in the P21/c space group of the monoclinic system.
Viktoriya V. Dyakonenko, Dmytro M. Khomenko, Roman O. Doroshchuk, Ganna V. Ivanova, Rostyslav D. Lampeka   +4 more
doaj   +1 more source

Crystal structures and Hirshfeld surface analyses of tetrakis(4,5-dihydrofuran-2-yl)silane and tetrakis(4,5-dihydrofuran-2-yl)germane [PDF]

, 2023
Arnold Ressel, Anna Krupp, Carsten Strohmann   +2 more
openalex   +1 more source

Boosting the Photoluminescence of Au@Cu12 Nanoclusters via Strategic Fluorine‐Atom Ligand‐Shell Engineering

Journal of the Chinese Chemical Society, EarlyView.
The photophysical performance of gold‐doped copper‐rich nanoclusters can be tuned by surface functionalization. Subtle ligand modification enhances intermolecular interactions, thereby reducing nonradiative decay and markedly improving photoluminescence. Comparative photographs and quantum yield values (Φ = 55% vs.
Navya Indla, Wei‐Jung Yen, Yu‐Rong Ni, Jian‐Hong Liao, Xiaoping Wang, Michael N. Pillay, C. W. Liu   +6 more
wiley   +1 more source

Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide

Acta Crystallographica Section E Crystallographic Communications
Carboxyhydrazides are widely used in medicinal chemistry because of their medicinal properties and many drugs have been developed containing this functional group. A suitable intermediate to obtain potential hydrazide drug candidates is the title compound 5-hydroxypentanehydrazide, C5H12N2O2 (1).
Guilherme Augusto Justen, José Severiano Carneiro Neto, Francielli Sousa Santana, Maria Leiriane Batistel Ribas, Felipe Gomes da Silva de Paula, Priscila Paola Dario, Marcelo Gonçalves Montes D'Oca   +6 more
openaire   +3 more sources

N-(6-Methoxypyridin-2-yl)-1-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C16H15N5O2, adopts the shape of the letter L with the dihedral angle between the outer pyridyl rings being 78.37 (5)°; the dihedral angles between the central pyrazolyl ring (r.m.s.
Vivek C. Ramani, Rina D. Shah, Mukesh M. Jotani, Edward R. T. Tiekink   +3 more
doaj   +1 more source

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

, 2009
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.
Blumberger, J., Oberhofer, H.
core   +1 more source