Results 121 to 130 of about 3,648 (206)

Drug-Design QSARs based on QTAIM Electron Localization/Delocalization Indices [PDF]

, 2014
Ismat Sumar, Chérif F. Matta
openalex   +1 more source

Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking. [PDF]

RSC Adv
Calvo U, Matxain JM, Egurrola JJ, Burgoa A, Ruipérez F.   +4 more
europepmc   +1 more source

Polarizabilities of Atoms in Molecules: Choice of the Partitioning Scheme and Applications for Secondary Interactions. [PDF]

Molecules
Macchi P.
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

Ebewox - Orca Pbe/Def2-Svp +Diffuse Rb (Ri) Sp + Qtaim Cps

, 2015
Brian Skinn
openalex   +1 more source

Design of 9H-fluoren-9-imine based organic superbases stabilized by proton-π interactions. [PDF]

Sci Rep
Saeidian H, Mirjafary Z.
europepmc   +1 more source

Computational Insight into the Non‐Covalent Binding of Amiloride with Sumanene: A DFT and QTAIM Perspective

Jamelah S. Al‐Otaibi, Y. Sheena Mary, Asmita Mondal, Nivedita Acharjee, Maria Cristina Gamberini   +4 more
openalex   +2 more sources

Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study [PDF]

, 2014
Tamara Papp, László Kollár, Tamás Kégl   +2 more
openalex   +1 more source

Rational design of cisplatin and carboplatin complexes for enhanced anticancer efficacy based on DFT QTAIM and docking analyses. [PDF]

Sci Rep
Ghazwani M, Hani U.
europepmc   +1 more source

DPT tautomerisation of the wobble guanine·thymine DNA base mispair is not mutagenic: QM and QTAIM arguments

, 2014
Ol’ha O. Brovarets’, Roman O. Zhurakivsky, Dmytro М. Hovorun   +2 more
openalex   +2 more sources