Results 201 to 210 of about 205,156 (280)

The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

Chemistry – A European Journal, EarlyView.
Machine‐learning potentials are increasingly taking on the exploratory tasks of homogeneous catalysis, enabling rapid conformer sampling and reaction‐space mapping. However, when selectivity depends on subtle electronic effects, electronic‐structure methods remain essential.
Maxime Ferrer, Julen Munarriz, Thijs Stuyver, Ruben Laplaza   +3 more
wiley   +1 more source

Multi-Crystal X-Ray Diffraction (MCXRD) Bridges the Crystallographic Characterisation Gap in Chemistry and Materials Science: Application to MOFs. [PDF]

Angew Chem Int Ed Engl
Smith JP, Smith R, Roseveare TM, Bara D, Thom AJR, Forgan RS, Warren MR, Warren AJ, Owen RL, Brammer L.   +9 more
europepmc   +1 more source

A Low‐Symmetry FeII Tetrahedron From a Flexible Tritopic Ligand

Chemistry – A European Journal, EarlyView.
A highly symmetric and flexible tris‐bidentate tritopic ligand forms an S4 meso homoleptic face‐capped FeII tetrahedron near‐quantitatively in acetonitrile. The addition of nitromethane solvent causes partial isomerization of this meso cage to the racemic homochiral tetrahedron, with the complexity of the system being moderated through solvophobic ...
Rosemary J. Goodwin, Nina R. Lawson, Michael G. Gardiner, Jack D. Evans, Paul E. Kruger, Dan Preston   +5 more
wiley   +1 more source

Probing Solution Dynamics of Tissue Factor Using Molecular Dynamics Simulations Guided by NMR Chemical Shifts. [PDF]

J Phys Chem B
Lihan M, Pant S, Ojoawo AM, Rienstra CM, Tajkhorshid E.   +4 more
europepmc   +1 more source

Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine‐Learned Potentials

Chemistry – A European Journal, EarlyView.
Can hydrophobic, shape‐selective zeolites efficiently remove the persistent pharmaceutical CBZ from water? This work moves beyond the static picture of interaction energies by modeling diffusion with umbrella sampling and machine‐learned potentials. Even high intrinsic diffusion barriers can be overcome through exergonic adsorption from water, yielding
Jakob Brauer, Richard Kendra, Carlos Bornes, Lukáš Grajciar, Michael Fischer   +4 more
wiley   +1 more source

Coupled on-line in crystallo UV-Vis absorption spectroscopy and X-ray crystallography to compare specific radiation damage in metal-containing proteins at room versus cryogenic temperature. [PDF]

Acta Crystallogr D Struct Biol
Caramello N, Rose SL, Mathieu E, Petit L, Tews I, Engilberge S, Royant A.   +6 more
europepmc   +1 more source

Alkali‐Metal Base Catalyzed Electrocyclization of Isoprene Derivatives

Chemistry – A European Journal, EarlyView.
Simple and abundant alkali‐metal base catalysis in combination with Lewis basic polyamines enables the electrocyclization of isoprene‐derived trienes to cycloheptadienes under neat conditions. Mechanistic insight supported by DFT guides a scalable route to seven‐membered carbocycles which, after reduction, give saturated cycloalkanes relevant as ...
Mikaël Le Roch, Krzysztof Piech, Aurélien Crochet, Andreu Tortajada   +3 more
wiley   +1 more source

Quantum refinement with electron diffraction and X-ray free-electron laser data: comparative study of ribonucleotide reductase dimetal site. [PDF]

J Appl Crystallogr
Lundgren KJM, Sun X, Pacoste L, Kumar R, Hofer G, Xu H, Zou X, Högbom M, Oksanen E, Ryde U.   +9 more
europepmc   +1 more source

Antisolvent crystallization of lithium hydroxide monohydrate: Significant factors and kinetics analysis

The Canadian Journal of Chemical Engineering, EarlyView.
Abstract Crystallization is the final stage in lithium hydroxide monohydrate (LiOH · H2O) production, and antisolvent crystallization offers a lower‐energy route compared with evaporative methods. In this study, we investigated bench‐scale ethanol‐based antisolvent crystallization of LiOH · H2O, and identified the significant impact parameter via a ...
Chentao He, Liuyin Xia
wiley   +1 more source

Empowering learning in crystallography: launch of the <i>Education and outreach</i> section in <i>Acta Crystallographica</i> Section E. [PDF]

Acta Crystallogr E Crystallogr Commun
Zheng SL, Parkin S.
europepmc   +1 more source