Results 201 to 210 of about 412,410 (289)

A Novel Heterometallic Ring {Cr5Ni3} and New {Cr6Co2} and {Cr6Zn2} Rings

Chemistry – A European Journal, EarlyView.
A novel heterometallic ring containing five Cr(III) and three Ni(II) centers is reported. It forms an octagon and has a single isomer, as revealed by a combination of magnetic and EPR studies and collision‐induced dissociation mass spectrometry. ABSTRACT A new heterometallic ring, [Me4N][(Me4N)2Cr5Ni3F8(BTFB)16] (BTFB = 3,5‐bis(trifluoromethyl)benzoate)
Abdulelah Alsuhaymi, Niklas Geue, Adam Brookfield, Grigore A. Timco, Selena J. Lockyer, Gareth D. Smith, George F. S. Whitehead, Perdita E. Barran, David Collison, Richard E. P. Winpenny   +9 more
wiley   +1 more source

Quantum Crystallography: the 100-year revolution. [PDF]

IUCrJ
Cooper MJ.
europepmc   +1 more source

Phosphorescent Iridium Hydrazinonicotinic Acid (HYNIC) Complexes That Bind to Prostate Specific Membrane Antigen: Potential Photodynamic Therapy of Prostate Cancer

Chemistry – A European Journal, EarlyView.
A phosphorescent iridium(III) complex has been prepared with a 6‐hydrazinonicotinic acid (HYNIC) ligand tethered to a lysine‐ureido‐glutamatic acid pharmacophore, which binds to an enzyme, called prostate‐specific membrane antigen (PSMA), which is overexpressed in prostate cancer.
La'El Kimchi, Emily R. McGowan, Katherine A. Morgan, Jonathan M. White, Trevor A. Smith, Stacey E. Rudd, Paul S. Donnelly   +6 more
wiley   +1 more source

Single-cell structural biology with intracellular electron crystallography. [PDF]

Nat Commun
Bílá Š, Pinkas D, Khakurel K, Boger J, Bílý T, Hajdu J, Franta Z, de Diego Martinez I, Tuma R, Redecke L, Polovinkin V.   +10 more
europepmc   +1 more source

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

Optimized bacterial expression of a synthetic BRIL antibody. [PDF]

Acta Crystallogr F Struct Biol Commun
Cooper BF, Isom GL.
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

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

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

Erratum: A simple goniometer-compatible flow cell for serial synchrotron X-ray crystallography. Corrigendum. [PDF]

J Appl Crystallogr
Ghosh S, Zorić D, Dahl P, Bjelčić M, Johannesson J, Sandelin E, Borjesson P, Björling A, Banacore A, Edlund P, Aurelius O, Milas M, Nan J, Shilova A, Gonzalez A, Mueller U, Brändén G, Neutze R.   +17 more
europepmc   +1 more source