Results 111 to 120 of about 30,941 (214)

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies. [PDF]

Sci Adv
Kanungo B, Hatch J, Zimmerman PM, Gavini V.   +3 more
europepmc   +1 more source

Coupling between Thermochemical Contributions of Subvalence Correlation and of Higher-Order Post-CCSD(T) Correlation Effects─A Step toward "W5 Theory". [PDF]

J Phys Chem A
Barman A, Jones GH, Weflen KE, Shepelenko M, Martin JML.   +4 more
europepmc   +1 more source

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next. [PDF]

ACS Eng Au
Grinberg Dana A, Van Geem KM, Cavallotti C, Green WH.   +3 more
europepmc   +1 more source

Microdroplet surfaces interface organic molecule formation and the origins of life. [PDF]

Innovation (Camb)
Chen S, Kornienko N.
europepmc   +1 more source

Comment on "Unveiling the Atmospheric Oxidation of Hexafluoroisobutylene, (CF₃)₂C═CH₂, with Cl Atom, NO₃ Radical, and O₃ Molecule". [PDF]

J Phys Chem A
Nielsen CJ.
europepmc   +1 more source

ReSpecTh: Reaction kinetics, spectroscopy, and thermochemical datasets. [PDF]

Sci Data
Turányi T, Zsély IG, Papp M, Nagy T, Furtenbacher T, Tóbiás R, Árendás P, Császár AG.   +7 more
europepmc   +1 more source

Concerted Proton-Electron Transfer Minimizes Substituent Effects on Adsorbed Phthalocyanine Electrocatalysis. [PDF]

J Am Chem Soc
Mannava V, Smith LE, Gardner JG, Hammes-Schiffer S, Surendranath Y.   +4 more
europepmc   +1 more source

Expanding the PCET Thermochemistry of Cp^N3: N-H Bond Strengths of Metal-Free Cp^N3 Molecules and the Influence of Fe(CO)₃ Coordination. [PDF]

ACS Org Inorg Au
Tresp DS, Schramm TK, Luhach S, Rosendo A, Houn A, Zhang T, Turtz A, Lockard JV, Hansen A, Prokopchuk DE.   +9 more
europepmc   +1 more source

Photocatalytic Hydrogenation of an N₂‑Derived Re^V Imido Complex. [PDF]

JACS Au
Oelschlegel K, Heinz M, Maji S, Naumann R, Höhle YFS, Alizadeh N, Finger M, Otte M, Heinze K, Holthausen MC, Schneider S.   +10 more
europepmc   +1 more source

Structures and electronic properties of cobalt(II) selone coordination complexes. [PDF]

Acta Crystallogr C Struct Chem
Purcell SM, Reinheimer EW, Ritch JS.
europepmc   +1 more source