検索結果 - "Functionals."

Density functional theory study of CO2 adsorption on Cu-doped WO3 著者: Muldong, Renz Mikhail C.

Abstract

Density functional theory a practical introduction 著者: Sholl, David S., Steckel, Janice A.

Energy density functional theory of many-electron systems 著者: Kryachko, Eugene S.

Adsorption and dissociation of H2O2 on Cu2O(111) and F, N-doped Cu2O(111) surfaces for potential anti-microbial and anti-pollutant properties 著者: Beronio, Ellaine Rose A., Santos-Putungan, Alexandra B., Putungan, Darwin B., Padama, Allan Abraham B.

Density functional study of three dimensional water hexamers in the quantum cluster equilibrium model 著者: Geronimo, Inacrist M.

Theory of functionals and of integrals and integro-differential equations. 著者: Volterra, Vito

Density-functional theory of atoms and molecules 著者: Parr, Robert G., Yang, Weitao

Electronic structure calculations for solids and molecules theory and computational methods. 著者: Kohanoff, Jorge

Computational evaluation of NaFe [BP₂O₇(OH)₃] and NaNi [BP₂O₇(OH)₃] as cathode materials for sodium ion batteries 著者: Arila, Ruel J. Jr

Abstract

A brief guide to molecular mechanics and quantum chemical calculations