B
Ben Pritchard
Researcher at State University of New York System
Publications - 7
Citations - 1652
Ben Pritchard is an academic researcher from State University of New York System. The author has contributed to research in topics: Density functional theory & Chemical shift. The author has an hindex of 7, co-authored 7 publications receiving 1431 citations. Previous affiliations of Ben Pritchard include University at Buffalo.
Papers
More filters
Journal ArticleDOI
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
Francesco Aquilante,Jochen Autschbach,Rebecca K. Carlson,Liviu F. Chibotaru,Mickaël G. Delcey,Luca De Vico,Ignacio Fdez. Galván,Nicolas Ferré,Luis Manuel Frutos,Laura Gagliardi,Marco Garavelli,Angelo Giussani,Chad E. Hoyer,Giovanni Li Manni,Hans Lischka,Dongxia Ma,Per-Åke Malmqvist,Thomas Müller,Artur Nenov,Massimo Olivucci,Thomas Bondo Pedersen,Daoling Peng,Felix Plasser,Ben Pritchard,Markus Reiher,Ivan Rivalta,Igor Schapiro,Igor Schapiro,Javier Segarra-Martí,Michael Stenrup,Donald G. Truhlar,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Victor P. Vysotskiy,Oliver Weingart,Felipe Zapata,Roland Lindh +38 more
TL;DR: The report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm.
Journal ArticleDOI
Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory.
TL;DR: Density functional theory (DFT) calculations of molecular hyperfine tensors were implemented as a second derivative property within the two-component relativistic zeroth-order regular approximation (ZORA) and results are consistent for different functionals used.
Journal ArticleDOI
Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal‐Field Models
Frédéric Gendron,Dayán Páez-Hernández,François Paul Notter,Ben Pritchard,Hélène Bolvin,Jochen Autschbach +5 more
TL;DR: Of prime interest were the electron paramagnetic resonance g-factors and their relation to the complex geometry, ligand coordination, and nature of the nonbonding 5f orbitals.
Journal ArticleDOI
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts.
TL;DR: A method is reported by which calculated hyperfine coupling constants (HFCCs) and paramagnetic NMR (pNMR) chemical shifts can be analyzed in a chemically intuitive way by decomposition into contributions from localized molecular orbitals (LMOs).
Journal ArticleDOI
Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bonding.
Ben Pritchard,Jochen Autschbach +1 more
TL;DR: It is found that the α versus β spin balance of oxygen σ donation to metal valence d acceptor orbitals is responsible for the sign and the magnitude of the ligand methyl carbon chemical shift.