Results 191 to 200 of about 51,216 (341)

Population Analysis of Titanocene Dicarboranyl by the Mulliken and NBO Methods: A Comparative Study

G. V. Loukova, А. А. Милов
openalex   +1 more source

The Conformational Electrostatic Potential as Predictor for the Influence of Fluorination on Alcohol Hydrogen Bonding: Identification of a CF2H‐Mediated Cooperative Effect

ChemistryEurope, Volume 4, Issue 1, January 2026.
With a little help… OH•••F intramolecular hydrogen bonding (HB) strongly reduces alcohol HB acidity, resulting in underestimation of predicted HB acidity based on the molecular Kenny electrostatic potential. In contrast, CF2H–OH intramolecular interaction causes a positive cooperative effect leading to HB acidity enhancement, as revealed by ...
Zhong Wang, Guillaume Compain, Mrinal Naskar, Anaïs Goupille, Lewis Mtashobya, Irene Murgia, Jérôme Graton, Jean‐Yves Le Questel, Bruno Linclau   +8 more
wiley   +1 more source

Computational Study of [Al, N, C, S] Isomers: Electronic Structure and Bonding Analysis. [PDF]

ACS Omega
Erdman AC, Russ BT, Sheridan PM.
europepmc   +1 more source

Evolution of Crystallographic Grain Orientation of (K_0.5Na_0.5)NbO₃ Piezoelectric Ceramics

, 2006
Hisaaki Takao, Yasuyoshi Saito, Yoshifumi Aoki, Kayo Horibuchi   +3 more
openalex   +1 more source

Thermo-chemical investigation and NBO analysis of some anxileotic as Nano- drugs [PDF]

, 2010
Majid Monajjemi, B. Honaparvar, B. Khalili Hadad, Ali Reza Ilkhani, Fatemeh Mollaamin   +4 more
openalex   +1 more source

A Masked Low‐Coordinate and Polarized Au(I)/Pt(0) Complex for Cooperative CX and CH Bond Activation of Pyridines

ChemistryEurope, Volume 4, Issue 1, January 2026.
A polarized Au(I)/Pt(0) complex with only two phosphines unlocks cooperative reactivity that is inaccessible for previous Au/Pt saturated systems. Selective CX activation of halopyridines occurs via Pt‐centered oxidative addition, while CH activation of pyridine‐N‐oxide involves a synergistic bimetallic pathway leading to a unique carbene structure ...
Martina Landrini, Jefferson Guzmán, Nereida Hidalgo, Miguel Ángel Gaona, Juan José Moreno, Jesús Campos   +5 more
wiley   +1 more source

DFT and QTAIM insights into C₂₀ fullerene derivatives as advanced sensors for phencyclidine drug detection in clinical settings. [PDF]

Sci Rep
Alamri A, Alafnan A.
europepmc   +1 more source

Halogen Bonding in Halopyridine‐Copper(II) Complexes: A Comprehensive Solid‐State and Interaction Study with Human Serum Albumin

ChemistryEurope, Volume 4, Issue 1, January 2026.
Halopyridine‐Cu(II) complexes with systematically varied halogen substitutions on halopyridines reveal how halogen atom type, size, and substitution position govern coordination structures and noncovalent interactions. Distinct motifs differentiate crystalline from non‐crystalline forms.
Rakesh Puttreddy, Abhishek Pathak, Khai‐Nghi Truong, Sergi Burguera, Antonio Frontera, Antonio Coluccia, Giovanna Poce, Varpu Marjomäki, Kari Rissanen   +8 more
wiley   +1 more source

Selective detection of Cu²⁺ in aqueous medium using an acid hydrazide-based chemosensor: experimental and DFT/TDDFT studies. [PDF]

RSC Adv
Gim J, Kowser Z, Debnath D, Prieety RS, Jahan MT, Waddell PG, Khatun MT, Munni SK, Khan MR, Islam R.   +9 more
europepmc   +1 more source

Frontier molecular orbitals, MEP, NBO, and vibrational spectra of Mesalamine: A first principle study from DFT and molecular docking approaches

Manoj Kumar Chaudhary, Sudip Pandey, Poonam Tandon   +2 more
openalex   +2 more sources