Publications

  • Horizontal vectorization of electron repulsion integrals
    • Pritchard, Benjamin P. and Chow, Edmond
    • Journal of Computational Chemistry
    • 2016, 37, pp 2537-2546
    • 10.1002/jcc.24483
  • Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
    • Aquilante, Francesco and Autschbach, Jochen and Carlson, Rebecca K. and Chibotaru, Liviu F. and Delcey, Mickaël G. and De Vico, Luca and Fdez. Galván, Ignacio and Ferré, Nicolas and Frutos, Luis Manuel and Gagliardi, Laura and Garavelli, Marco and Giussani, Angelo and Hoyer, Chad E. and Li Manni, Giovanni and Lischka, Hans and Ma, Dongxia and Malmqvist, Per Åke and Müller, Thomas and Nenov, Artur and Olivucci, Massimo and Pedersen, Thomas Bondo and Peng, Daoling and Plasser, Felix and Pritchard, Ben and Reiher, Markus and Rivalta, Ivan and Schapiro, Igor and Segarra-Martí, Javier and Stenrup, Michael and Truhlar, Donald G. and Ungur, Liviu and Valentini, Alessio and Vancoillie, Steven and Veryazov, Valera and Vysotskiy, Victor P. and Weingart, Oliver and Zapata, Felipe and Lindh, Roland
    • Journal of Computational Chemistry
    • 2016, 37, pp 506-541
    • 10.1002/jcc.24221
  • Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets
    • Sharkas, Kamal and Pritchard, Ben and Autschbach, Jochen
    • Journal of Chemical Theory and Computation
    • 2015, 11, pp 538-549
    • 10.1021/ct500988h
    • PMID: 26580911
  • Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2-
    • Gendron, Frederic and Pritchard, Benjamin and Bolvin, Helene and Autschbach, Jochen
    • Dalton Trans.
    • 2015, 44, pp 19886-19900
    • 10.1039/C5DT02858B
  • Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum
    • Pritchard, Benjamin P. and Simpson, Scott and Zurek, Eva and Autschbach, Jochen
    • Journal of Chemical Education
    • 2014, 91, pp 1058-1063
    • 10.1021/ed400902c
  • Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models
    • Gendron, Frédéric and Páez-Hernández, Dayán and Notter, François-Paul and Pritchard, Ben and Bolvin, Hélène and Autschbach, Jochen
    • Chemistry – A European Journal
    • 2014, 20, pp 7994-8011
    • 10.1002/chem.201305039
  • Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate
    • Gendron, Frédéric and Pritchard, Ben and Bolvin, Hélène and Autschbach, Jochen
    • Inorganic Chemistry
    • 2014, 53, pp 8577-8592
    • 10.1021/ic501168a
  • 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
    • Pritchard, Ben and Autschbach, Jochen
    • Inorganic Chemistry
    • 2012, 51, pp 8340-8351
    • 10.1021/ic300868v
    • PMID: 22835057
  • Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts
    • Aquino, Fredy and Pritchard, Ben and Autschbach, Jochen
    • Journal of Chemical Theory and Computation
    • 2012, 8, pp 598-609
    • 10.1021/ct2008507
    • PMID: 26596608
  • A versatile approach for modeling and simulating the tacticity of polymers
    • Miri, Massoud J. and Pritchard, Benjamin P. and Cheng, H. N.
    • Journal of Molecular Modeling
    • 2011, 17, pp 1767-1780
    • 10.1007/s00894-010-0880-8
  • Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches
  • Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory
    • Autschbach, Jochen and Patchkovskii, Serguei and Pritchard, Ben
    • Journal of Chemical Theory and Computation
    • 2011, 7, pp 2175-2188
    • 10.1021/ct200143w
    • PMID: 26606487
  • Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone