Results 81 to 90 of about 6,048 (214)

Uma comprovação químico-quântica sobre a formação de ligações de hidrogênio e interações secundárias em sistemas heterocíclicos intermoleculares [PDF]

Orbital: The Electronic Journal of Chemistry, 2009
Original Abstract (in Portuguese): Realizamos um estudo teórico sobre a topologia da densidade de carga dos complexos C2H4O···C2H2 e C2H4S···C2H2. Através de cálculos da Teoria Quântica de Átomos em Moléculas (QTAIM – Quantum Theory of Atoms in Molecules)
Boaz Galdino de Oliveira, Regiane de Cássia Maritan Ugulino de Araújo, Antonio Bezerra de Carvalho, Mozart Neves Ramos   +3 more
doaj  

Field‐Assisted Substrate Ionization as a Plausible Initiating Step in Enzyme Catalysis

International Journal of Quantum Chemistry, Volume 126, Issue 19, October 5, 2026.
Strong, spatially heterogeneous electrostatic fields within enzyme active sites may facilitate field‐assisted electron tunneling from bound substrates, transiently generating radical‐cation character and opening alternative pathways for catalytic activation.
Marianne Kerleaux, Florian Regnier, Jean‐Nicolas Vigneau, Chérif F. Matta   +3 more
wiley   +1 more source

Nucleophilic Gallyl Anions Enable Ga─Au Bimetallic Ammonia Activation

Angewandte Chemie, Volume 138, Issue 35, 24 August 2026.
Unlocking gallyl nucleophiles: Counterion control enables formation of an unsupported gallyl─gold complex. Gold coordination induces a polarity switch at gallium, enabling cooperative activation of NH3 and related N─H/O─H substrates under mild conditions.
Hellen Videa, Keelan M. Byrne, Tobias Krämer, Antonio J. Martínez‐Martínez   +3 more
wiley   +2 more sources

Breaking the Ceiling of Boron‐Boron Bonds: Understanding and Fine‐Tuning Basicity in Diborane(4) Complexes

Journal of Computational Chemistry, Volume 47, Issue 24, September 15, 2026.
Diborane(4) can form strong complexes with one or two nitrogen bases, and still behave as a boron base. Complexed with two nitrogen bases, diborane(4) may reach very high proton affinities, overcoming that of the typical 1,8‐bis(dimethylamino)naphthalene super sponge. However, understanding basicity trends is not straightforward, due to the loss of the
Manuel Yáñez, Otilia Mó, M. Merced Montero‐Campillo, Ibon Alkorta   +3 more
wiley   +1 more source

QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene

, 2018
We present, for the ground and first excited states of fulvene, the complete 3-D bond-path framework set B = {(p0,p1), (q0,q1), (r0,r1)} from the quantum theory of atoms in molecules (QTAIM) and B??H = {(p??H0,p??H1), (q??H0,q??H1), (r0,r1)} and B ...
Xu, Tianlv, Filatov, Michael, Kirk, Steven R., Huang, Wei Jie, Jenkins, Samantha   +4 more
core   +1 more source

Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

Bioinorganic Chemistry and Applications, 2020
The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the
Satoko Hayashi, Taro Nishide, Waro Nakanishi   +2 more
doaj   +1 more source

DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization

Journal of Computational Chemistry, Volume 47, Issue 24, September 15, 2026.
DL_FFLUX, which houses the quantum‐topological machine‐learning potential FFLUX, is refactored and computationally optimized through software‐level code optimization and prediction caching. The new implementation accelerates molecular dynamics simulations 93‐fold for the largest models while preserving accuracy.
Mohamadhosein Nosratjoo, Michael K. Bane, Paul L. A. Popelier   +2 more
wiley   +1 more source

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Molecules, 2019
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, Muhammad I. Bhatti   +5 more
doaj   +1 more source

SO2 Transfer Enabled by an Easy‐to‐Handle Ionic Liquid

Chemistry – A European Journal, Volume 32, Issue 34, 11 September 2026.
Best of both worlds: The ionic liquid [NEt3Me][Cl(SO2)n] unites the atom economy and low cost of sulfur dioxide with the safety and applicability of common surrogates, streamlining SO2 transfer to access to 3‐sulfolenes, sulfonamides, and SuFEx reagents.
Johanna S. Sturm, Letizia Lanfredi, Severin Erbertseder, Marius Balizs, Patrick Voßnacker, Simon Steinhauer, Merlin Kleoff, Anja Wiesner, Niklas Limberg, Patrick Pröhm, Franz‐Lucas Haut, Sebastian Riedel   +11 more
wiley   +1 more source

Formation of Gallium Monofluoride in the Coordination Sphere of Nickel

Angewandte Chemie, Volume 138, Issue 34, 17 August 2026.
The elusive gas‐phase species gallium monofluoride forms selectively in the coordination sphere of a nickel(II) centre as a product of C(sp3)–F bond activation, with a weakly coordinating anion as the fluorine source. The herein reported gallium monofluoride ligand acts as a very strong σ‐donor ligand at nickel and serves as a fluorine donor towards ...
Johannes Stephan, Samia Kahlal, Jean‐Yves Saillard, Marvin Mühlau, Lisa Gremmel, Christian Gemel, Roland A. Fischer   +6 more
wiley   +2 more sources