CHBC Faculty Publications

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Author: Füsti-Molnár, László

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TitlePublication NamePub. TypeYear
Parallel density functional theory energies using the Fourier transform Coulomb methodJournal of Physical Chemistry AJournal Article2004
Gaussian-based first-principles calculations on large systems using the Fourier Transform Coulomb methodJournal of Molecular Structure-TheochemJournal Article2003
Combining plane waves and Gaussians in accurate molecular calculations.Abstracts of Papers of the American Chemical SocietyAbstract2003
New developments in the Fourier transform Coulomb method: Efficient and accurate localization of the filtered core functions and implementation of the Coulomb energy forcesJournal of Chemical PhysicsJournal Article2003
The Fourier transform Coulomb method: Efficient and accurate calculation of the Coulomb operator in a Gaussian basisJournal of Chemical PhysicsJournal Article2002
Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theoryJournal of Chemical PhysicsJournal Article2002
Accurate quantum chemistry in plane wave and augmented plane wave basis.Abstracts of Papers of the American Chemical SocietyAbstract2001
Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bandsPhysical Chemistry Chemical PhysicsJournal Article2001
Classical molecular dynamics in general curvilinear internal coordinates.Abstracts of Papers of the American Chemical SocietyAbstract2000