Results 111 to 120 of about 5,423 (180)

Dynamical Information Content of the Molecular Structures: A Quantum Theory of Atoms in Molecules (QTAIM) Approach

, 2013
M. Rahimi, Payam Nasertayoob
openalex   +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

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm [PDF]

, 2010
Fernández Solano, Carlos José, Francisco Miguélez, Evelio, Martín Pendás, Ángel, Popelier, Paul L. A., Álvarez Blanco, Miguel   +4 more
core   +1 more source

Decoding Polyether-Cation Interactions: Computational Strategies for Agricultural Applications. [PDF]

Polymers (Basel)
Damante JVJ, da Silva EE, Alves FB, Fico BA, Parreira RLT, Molina EF, Orenha RP.   +6 more
europepmc   +1 more source

Design and implementation of Cs/GO/TiO₂ nanocomposite for controlling sulfamethoxazole. [PDF]

Sci Rep
Amin KS, Ghanem MS, Mahmoud MM, El-Srougy AG, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

Unusually Strong Cooperative Noncovalent Binding of Elemental Mercury by Protonated Melamine: A Density Functional and Coupled-Cluster Study. [PDF]

J Phys Chem A
Tsipis AC.
europepmc   +1 more source

Modeling and experimental analyses for Chitosan/Zinc oxide nanocomposite. [PDF]

Sci Rep
Elhaes H, Amin KS, El Desouky FG, Ibrahim MA.   +3 more
europepmc   +1 more source