Results 121 to 130 of about 3,461 (198)

Next-generation quantum theory of atoms in molecules for the photochemical ring-opening reactions of oxirane

, 2019
The conical intersections corresponding to the C???O and C???C ring opening were optimized and the reaction paths traversing these intersections were obtained.
Xu, Tianlv, Filatov, Michael, Azizi, Alireza, Steven R. Kirk, Kirk, Steven R., Tianlv Xu, Michael Filatov, Xin Bin, Alireza Azizi, Jenkins, Samantha, Bin, Xin, Samantha Jenkins   +11 more
core   +1 more source

Quantum Theory of Atoms In Molecules Analysis of NH/O Hydrogen Bonds of Glycine Complexes with a Water Molecule

Quantum Theory of Atoms In Molecules (QTAIM) analysis was performed for NH/O hydrogen bonds of various glycine transition metal complexes. The dependencies of the CCSD(T)/CBS interaction energy values and hydrogen bond distances on QTAIM parameters at ...
Zarić, Snežana D., Zrilić, Sonja S., Živković, Jelena M.   +2 more
core   +1 more source

Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors. [PDF]

J Phys Chem B
Gutiérrez-Flores J, Padilla-Bernal G, Sánchez-Juárez C, Méndez-Orduña DM, Serrano Medina J, García-Gutiérrez P, Zubillaga RA, Vargas R.   +7 more
europepmc   +1 more source

Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F^- along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries. [PDF]

ACS Omega
Bahena-Méndez CE, Saint-Martin H, McCabe C, Guevara-Vela JM, Rocha-Rinza T.   +4 more
europepmc   +1 more source

Functionalized Fullerene Nanomaterials: Evaluating Heteroatom Identity for Enhanced Charge-Transfer and Reactivity. [PDF]

Molecules
Alhuthali AMS, Amin KS, Elhaes H, Ibrahim MA.   +3 more
europepmc   +1 more source

A Survey of Contemporary Applications of Quantum Chemical Topology

This chapter explores contemporary applications of quantum chemical topology, a theoretical framework that enables the real-space analysis of electronic structures from a chemically meaningful perspective.
Munárriz Tabuenca, Julen, Martín Pendás, Ángel [0000-0002-4471-4000], Jiménez-Grávalos, Fernando [0000-0002-9181-5234], Munárriz, Julen [0000-0001-6089-6126], Martín Pendás, Ángel, Jiménez Grávalos, Fernando, Barrena-Espés, Daniel [0000-0001-6326-9611], Barrena Espés, Daniel   +7 more
core   +1 more source

DFT study on tunable electronic and adsorption properties of poly(vinyl alcohol)/copper oxide/graphene oxide hybrid nanostructures. [PDF]

Sci Rep
Ibrahim A, El Aal MA, El-Zahed H, Mabied AF.   +3 more
europepmc   +1 more source

Interplay of Semicoordination and π-Hole Bonding: The Case of Cocrystals of Group 10 (Ni, Pd, Pt) Dithiocarbonate Complexes with 1,4-Diiodotetrafluorobenzene. [PDF]

Int J Mol Sci
Stozharova MA, Suslonov VV, Gomila RM, Frontera A, Eliseeva AA.   +4 more
europepmc   +1 more source

A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CH₂Cl₂ Dilute Solution. [PDF]

ChemistryOpen
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +1 more source

Modeling and experimental insight into the electronic and structural properties of Sodium alginate/Polypyrrole/Titanium dioxide nanocomposites. [PDF]

Sci Rep
Salem AM, Hassan RA, El-Rahman NMSA, Elhaes H, Ibrahim MA.   +4 more
europepmc   +1 more source