Results 81 to 90 of about 2,066,464 (240)

OH-Radical Oxidation of Lung Surfactant Protein B on Aqueous Surfaces [PDF]

, 2018
Air pollutants generate reactive oxygen species on lung surfaces. Here we report how hydroxyl radicals (·OH) injected on the surface of water react with SP-B_(1–25), a 25-residue polypeptide surrogate of human lung surfactant protein B.
Colussi, Agustín J., Enami, Shinichi
core   +1 more source

Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements [PDF]

, 2018
We recently developed the Polarizable Charge Equilibration (PQEq) model to predict accurate electrostatic interactions for molecules and solids and optimized parameters for H, C, N, O, F, Si, P, S, and Cl elements to fit polarization energies computed by
Goddard, William A., III, Naserifar, Saber, Oppenheim, Julius J.   +2 more
core   +1 more source

Sulfonium Salts as Leaving Groups for Aromatic Labelling of Drug-like Small Molecules with Fluorine-18. [PDF]

Positron emission tomography (PET) is unique in that it allows quantification of biochemical processes in vivo, but difficulties with preparing suitably labelled radiotracers limit its scientific and diagnostic applications.
Cybulska, K, Gendron, T, Kalber, TL, Lythgoe, MF, Sander, K, Yiannaki, E, Årstad, E   +6 more
core  

Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies

, 2018
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets.
Kesharwani, Manoj K., Köhn, Andreas, Martin, Jan M. L., Sylvetsky, Nitai, Tew, David P.   +4 more
core   +1 more source

σ-Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study [PDF]

Mahmoud A. A. Ibrahim, Asmaa M.M. Mahmoud, Mohammed N. I. Shehata, Rehab R. A. Saeed, Nayra A. M. Moussa, Shaban R. M. Sayed, Mohamed K. Abd El‐Rahman, Tamer Shoeib   +7 more
openalex   +1 more source

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: formulation, proof of concept, and a pilot implementation

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used.
Head-Gordon, Martin, Head-Gordon, Teresa, Horn, Paul R., Mao, Yuezhi, Mardirossian, Narbe, Skylaris, Chris   +5 more
core   +1 more source

Hypervalent aryliodine compounds as precursors for radiofluorination.

Journal of labelled compounds & radiopharmaceuticals, 2018
V. Pike
semanticscholar   +1 more source

Resonant Dative Bonds. [PDF]

Angew Chem Int Ed Engl
Kozuch S.
europepmc   +1 more source

Introduction and Extension of the Unified Theory of Multicenter Bonding: The Role of the Charge-Shift Bonding. [PDF]

Molecules
Manjón FJ, Osman HH, Lobato Á, Izquierdo-Ruiz F, Bandiello E, Gallego-Parra S, Vegas Á, Savastano M, Muñoz A.   +8 more
europepmc   +1 more source

Mechanistic insights into hydroxy(tosyloxy)iodobenzene-mediated ditosyloxylation of chalcones: a DFT study. [PDF]

Beilstein J Org Chem
Parkash J, Saini S, Saini V, Bains O, Kamal R.   +4 more
europepmc   +1 more source