Results 171 to 180 of about 15,459,849 (275)

Durch einen stabilisierten Intermediatkomplex vermittelte Friedel‐Crafts‐Alkylierung auf Oberflächen

Angewandte Chemie, EarlyView.
Einblicke in eine Csp3${\rm C}_{sp^{3}}$‐Csp2${\rm C}_{sp^{2}}$‐Kupplung an Edelmetalloberflächen werden anhand einer oberflächenvermittelten Friedel‐Crafts‐Alkylierung auf Ag(111) gegeben. STM, XPS und DFT‐Rechnungen klären den Reaktionsmechanismus auf Einzelmolekülebene und die Stabilisierung des zentralen Intermediats auf.
Paul Schweer, Christoph J. Vonnemann, Nishanth Arumugam, Stefan M. Huber, Daniel P. Miller, Karina Morgenstern   +5 more
wiley   +1 more source

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking. [PDF]

Nat Commun
Foster A, Schätzle Z, Szabó PB, Cheng L, Köhler J, Cassella G, Gao N, Li J, Noé F, Hermann J.   +9 more
europepmc   +1 more source

Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity. [PDF]

J Am Chem Soc
Weight BM, Rury AS, Shao Y, Huo P.
europepmc   +1 more source

Finite-temperature toroidal moment amenable to direct observation in an Fe₁₀Dy₁₀ molecular ring. [PDF]

Nat Commun
Soncini A, Hymas K, Braun J, Schneider YF, Calvello S, Baniodeh A, Lan Y, Wernsdorfer W, Affronte M, Anson CE, Powell AK.   +10 more
europepmc   +1 more source

Incorporating a neural network into the AMOEBA polarizable force field for ligand field effects of Cu²⁺ ions. [PDF]

Chem Sci
He Z, Wang Y, Chatterjee S, Piquemal JP, Cisneros GA, Ponder JW, Ren P.   +6 more
europepmc   +1 more source

CO‐Adsorption on MgO Revisited: Polarization‐Resolved Identification of Step Edges as the Dominant Defects on MgO(100) and MgO(110)

Angewandte Chemie International Edition, EarlyView.
By combining polarization‐resolved IRRAS with hybrid HSE06 DFT calculations, we establish site‐specific vibrational fingerprints, adsorption geometries, and binding energies for CO on wide‐band‐gap MgO surfaces. Low‐coordinated Mg4c2+ step‐edge sites, rather than terrace Schottky defects, are identified as the dominant binding and reactive sites, with ...
Wangtao Li, Chengwu Yang, Pablo G. Lustemberg, Zairan Yu, Alexei Nefedov, Weijia Wang, Gianfranco Pacchioni, M. Veronica Ganduglia‐Pirovano, Yuemin Wang, Christof Wöll   +9 more
wiley   +1 more source

The Importance of Thermodynamic Data for Pyrrole Pyrolysis and Combustion Chemistry. [PDF]

Chemphyschem
Bhattacharya A, Laasonen K, Kaario O, Konnov AA.   +3 more
europepmc   +1 more source

<i>Ab Initio</i> Polariton Transport Dynamics with the Classical Path Approximation. [PDF]

Nano Lett
Chng BXK, Weight BM, Mondal ME, Huo P.
europepmc   +1 more source

Magnetic, EPR, and Computational Insights into ∼D6h Tb(III) and Gd(III) Complexes. [PDF]

Inorg Chem
Gangadharan J, Brookfield A, Sharma T, Lowe E, Wilson C, Canaj AB, Rajaraman G, Collison D, Murrie M.   +8 more
europepmc   +1 more source

The Manifestation of the Electrochemical Potential Gradient in the Kinetic Landscapes of Interfacial Electrochemistry

Angewandte Chemie International Edition, EarlyView.
The overpotential constitutes an electrochemical potential difference at the solid–liquid interface, which can manifest itself in different ways. In general, it can not only drive the reaction along the reaction coordinate, but also modulate chemical potentials in the extended environment that shape activation barriers, without necessarily being a ...
Sebastian Z. Oener, Caroline J. Aschendorf, Jody Druce, Francisco Sarabia, Carlos Gomez Rodellar, Mathieu Lizée, Alex Ricardo Silva Olaya, Soumyadip Mondal, Raquel Anastacio Amaral, Hađer Sinanović, Beatriz Roldan Cuenya   +10 more
wiley   +1 more source