Results 171 to 180 of about 71,384 (267)

Arene Incorporation and Ring Expansion in the Thermal Decomposition of a Divanadium(III) Complex With Four Bridging Methyl Groups

Chemistry – A European Journal, EarlyView.
Thermolysis of [{VCp*(µ‐CH3)2}2] (Cp* = η5‐C5Me5) in hexane leads to a tetranuclear cube‐type methylidene complex [{VCp*(µ3‐CH2)}4], while in benzenic solvents C6H5R produces the formal insertion of a CH fragment into the six‐membered aromatic ring of a solvent molecule to give trovacene derivatives with η7‐cycloheptatrienyl ligands [VCp*(η7‐C7H6R ...
Adrián Calvo‐Molina, Rodrigo González‐Prieto, Jesús Jover, Adrián Pérez‐Redondo, José Luis Priego, Carlos Yélamos   +5 more
wiley   +1 more source

<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide.

Chem Soc Rev
Chilton NF.
europepmc   +1 more source

Chemical Bonding in Monosubstituted Aromatic Molecules from Full-Valence Modern Ab Initio Valence Bond Calculations. [PDF]

J Phys Chem A
Barbosa AGH, Monteiro JGS.
europepmc   +1 more source

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

Chemistry – A European Journal, EarlyView.
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain, Max Pinheiro Jr., Matheus de Oliveira Bispo, Mario Barbatti   +3 more
wiley   +1 more source

A chemical bonding based descriptor for predicting the role of anharmonicity induced by quantum nuclear effects in hydride superconductors. [PDF]

NPJ Comput Mater
Belli F, Zurek E, Errea I.
europepmc   +1 more source

Probing Radical‐Induced Magnetic Moment Modulation at Cobalt Interfaces via Soft X‐Ray Photoelectron Spectroscopy

Chemistry – A European Journal, EarlyView.
X‐ray photoelectron spectroscopy reveals to be a powerful technique to explore subtle changes of the electronic structure at the radical/cobalt interface. The radical chemisorption influences the cobalt electronic structure and consequently its magnetic properties.
Maria Benedetta Casu
wiley   +1 more source

Differences and similarities in the chemical bonding of intermetallic phases in the Ca-Al-Pt system. [PDF]

Chem Sci
Müller PC, Reitz LS, Engel S, Dronskowski R, Janka O.   +4 more
europepmc   +1 more source

A High Energy Barrier DyIII2 Single‐Molecule Magnet Supported by a Bulky, Anionic N–O Bridging Ligand

Chemistry – A European Journal, EarlyView.
Complex [Dy2(hynad)2(dbm)4] was prepared by the employment of the anionic N–O‐based bridging and chelating N‐hydroxy‐1,8‐naphthalimide ligand, featuring a {Dy2(µ‐OR)2}4+ core and exhibiting zero‐field SMM behavior with a Ueff value of 171 K and double‐S‐shaped hysteresis loops, open up to 3.5 K.
Alexandros S. Armenis, Concepción Molina‐Jirón, Konstantinos N. Pantelis, Wolfgang Wernsdorfer, Mario Ruben, Eufemio Moreno‐Pineda, Theocharis C. Stamatatos   +6 more
wiley   +1 more source

Platinum Atoms Dynamics on the Surface of Hexagonal Boron Nitride Containing Vacancy Defects. [PDF]

ACS Appl Mater Interfaces
Ghaderzadeh S, Popov I, Theis W, Alves Fernandes J, Khlobystov AN, Besley E.   +5 more
europepmc   +1 more source

Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics

Chemistry – A European Journal, EarlyView.
Molecular design reshapes the landscape of excited‐state relaxation. Nonadiabatic dynamics reveal how electronic structure guides population flow between competing pathways beyond static energetic arguments. ABSTRACT Nitrobenzochalcogenadiazole derivatives are emerging candidates for photodynamic therapy (PDT), yet the precise mechanisms governing ...
Vinícius N. da Rocha, Davide Avagliano, Paulo C. Piquini   +2 more
wiley   +1 more source