Results 31 to 40 of about 6,498 (218)

Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

Crystals, 2023
This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure.
Ahmed H. Bakheit, Hatem A. Abuelizz, Rashad Al-Salahi   +2 more
doaj   +1 more source

Effect of pressure on the crystal structure of alpha-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure [PDF]

, 2006
The crystal structure of alpha-glycylglycine (alpha-GLYGLY) has been determined at room temperature at pressures between 1.4 and 4.7 GPa. The structure can be considered to consist of layers.
Allan, D R, Moggach, S A, Parsons, S, Sawyer, L   +3 more
core   +1 more source

The Use of Hirshfeld Surface Analysis Tools to Study the Intermolecular Interactions in Single Molecule Magnets

Crystals, 2021
Intermolecular interactions have proved to play an important role in properties of SMMs such as quantum tunneling of magnetization (QTM), and they also reduce the rate of magnetic relaxation, as through the influence they have on QTM, they quicken the ...
Vassilis Psycharis, Despina Dermitzaki, Catherine P. Raptopoulou   +2 more
doaj   +1 more source

Adsorption and Sensing Behavior of Pristine, P-Doped, and Al-Doped Boron Nitride Nanosheets Toward Toxic Hydrogen Fluoride Gas: Insights from Density Functional Theory Analysis. [PDF]

ChemistryOpen
This study reveals how pristine, P‐doped, and Al‐doped boron nitride nanosheets interact with toxic hydrogen fluoride (HF) gas using density functional theory (DFT) simulation. Enhanced adsorption and charge transfer in doped systems highlight their potential as sensitive and selective gas sensors, providing molecular‐level insights for nanoscale ...
Siddique N, Daymond RD, Fahim MHS, Golder UJ, Roy D, Roman AA, Ahmed MT.   +6 more
europepmc   +2 more sources

Quantum crystallographic charge density of urea [PDF]

, 2016
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models.
Wall, Michael E.
core   +3 more sources

Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications. [PDF]

ChemistryOpen
Bifenthrin is a pyrethroid insecticide with two stereogenic centers, generating four stereoisomers with distinct physicochemical and electronic properties. A combined crystallographic and density functional theory study, supported by Hirshfeld surface, quantum theory of atoms in molecules, natural bond orbital, and reactivity descriptor analyses ...
Santos NCM, Coutinho ND, Duarte VS, Catao A, Aguiar ASN, Dias LD, Fajemiroye JO, Napolitano HB.   +7 more
europepmc   +2 more sources

Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]

, 2015
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki, Meyer, Jörg, Reuter, Karsten, Rittmeyer, Simon P.   +3 more
core   +4 more sources

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-3,3′-(1,4-phenylene)bis[1-(2,4-difluorophenyl)prop-2-en-1-one]

Acta Crystallographica Section E: Crystallographic Communications, 2017
The asymmetric unit of the title compound, C24H14F4O2, comprises of one and a half molecules; the half-molecule is completed by crystallographic inversion symmetry. In the crystal, molecules are linked into a three-dimensional network by C—H...F and C—H..
Huey Chong Kwong, Aijia Sim, C. S. Chidan Kumar, Li Yee Then, Yip-Foo Win, Ching Kheng Quah, S. Naveen, Ismail Warad   +7 more
doaj   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2021
The title compound, (C6H8N)2[CuCl4], crystallizes in the monoclinic space group I2/c. The coordination around the copper atom is a distorted tetrahedron. The 2-methylpyridinium ion (C6H8N+) interacts with the tetrachlorocuprate anion through N—H...Cl and C—H(phenyl)...Cl contacts, forming a hydrogen-bonded layer-like structure.
Tahir Mehmood, Rajesh S. Bhosale, J. Prakasha Reddy   +2 more
openaire   +3 more sources