Results 71 to 80 of about 2,411 (145)

Synthesis, Crystal Structure, and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5-yl)benzenes

Molecules, 2017
Understanding the supramolecular environment of crystal structures is necessary to facilitate designing molecules with desirable properties. A series of 12 novel 1,3,5-tris(1-phenyl-1H-pyrazol-5-yl)benzenes was used to assess the existence of planar ...
Marcos A. P. Martins, Alexandre R. Meyer, Paulo R. S. Salbego, Daniel M. dos Santos, Guilherme A. de Moraes, Helio G. Bonacorso, Nilo Zanatta, Clarissa P. Frizzo, Manfredo Hörner   +8 more
doaj   +1 more source

Computational evaluation of an Ag (I)-N-heterocyclic carbene complex as a novel gas scavanger

Scientific Reports
This research employs density functional theory calculations at the PBE0-D3/def2-TZVP level to explore the interaction properties of the [C11H14N2Ag]+ with a range of gaseous entities: H2, N2, O2, NO, CO, C2H4, and C2H2. A key aspect of the investigation
Shiva Mousavi, Morteza Rouhani, Shahin Ahmadi   +2 more
doaj   +1 more source

Special issue: Philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM) [PDF]

Foundations of Chemistry, 2013
openaire   +1 more source

Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots

Scientific Reports
This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes.
Nayera M. El-Sayed, Hanan Elhaes, Asmaa Ibrahim, Medhat A. Ibrahim   +3 more
doaj   +1 more source

Impact of combined acidic and oxidative stress on guanine DNA damage. [PDF]

Sci Rep
Ali IG, Khaled NA, Elhaes H, Ibrahim MA.
europepmc   +1 more source

Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces. [PDF]

Sci Rep
Tiama TM, Ali IG, Samer AE, Gabriel MF, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

The Sulfonation of Acetone: Characterization of Acetonedisulfonic Acid and Its Salts. [PDF]

Chempluschem
Langwald J, Chrubasik J, Frontera A, Wickleder MS.   +3 more
europepmc   +1 more source

Molecular Dynamics and Electron Density Topology Reveal Ligand-Specific Interaction Patterns at the Dopamine D₂ Receptor. [PDF]

Int J Mol Sci
Padilla-Bernal G, Herrera-Zúñiga LD, Vargas R.   +2 more
europepmc   +1 more source

Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis. [PDF]

J Comput Chem
Baikété J, Tcheombe CG, Malloum A, Conradie J.   +3 more
europepmc   +1 more source

Assessing Zn₁₂O₁₂ nanocage for the elimination of ciprofloxacin from drinking water using DFT simulations. [PDF]

Sci Rep
Ali Q, Khan H, Khan S, Alam M, Shah A, AlAsmari AF, Alasmari F, Khan M.   +7 more
europepmc   +1 more source