Publication List

Last updated:

  • Roadmap on methods and software for electronic structure based simulations in chemistry and materials
    • Blum, Volker and Asahi, Ryoji and Autschbach, Jochen and Bannwarth, Christoph and Bihlmayer, Gustav and Blügel, Stefan and Burns, Lori A and Crawford, T Daniel and Dawson, William and de Jong, Wibe Albert and Draxl, Claudia and Filippi, Claudia and Genovese, Luigi and Giannozzi, Paolo and Govind, Niranjan and Hammes-Schiffer, Sharon and Hammond, Jeff R and Hourahine, Benjamin and Jain, Anubhav and Kanai, Yosuke and Kent, Paul R C and Larsen, Ask Hjorth and Lehtola, Susi and Li, Xiaosong and Lindh, Roland and Maeda, Satoshi and Makri, Nancy and Moussa, Jonathan and Nakajima, Takahito and Nash, Jessica A and Oliveira, Micael J T and Patel, Pansy D and Pizzi, Giovanni and Pourtois, Geoffrey and Pritchard, Benjamin P and Rabani, Eran and Reiher, Markus and Reining, Lucia and Ren, Xinguo and Rossi, Mariana and Schlegel, H Bernhard and Seriani, Nicola and Slipchenko, Lyudmila V and Thom, Alexander and Valeev, Edward F and Van Troeye, Benoit and Visscher, Lucas and Vlček, Vojtěch and Werner, Hans-Joachim and Williams-Young, David B and Windus, Theresa L.
    • Electronic Structure 2024, v6, pp 042501
    • 10.1088/2516-1075/ad48ec
  • QCManyBody: A flexible implementation of the many-body expansion
    • Burns, Lori A. and Sherrill, C. David and Pritchard, Benjamin P.
    • The Journal of Chemical Physics 2024, v161, pp 152501
    • 10.1063/5.0231843
  • Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
    • Eastman, Peter and Pritchard, Benjamin P. and Chodera, John D. and Markland, Thomas E.
    • Journal of Chemical Theory and Computation 2024, v20, pp 8583–8593
    • 10.1021/acs.jctc.4c00794
  • SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
    • Eastman, Peter and Behara, Pavan Kumar and Dotson, David L. and Galvelis, Raimondas and Herr, John E. and Horton, Josh T. and Mao, Yuezhi and Chodera, John D. and Pritchard, Benjamin P. and Wang, Yuanqing and De Fabritiis, Gianni and Markland, Thomas E.
    • Scientific Data 2023, v10, pp 11
    • 10.1038/s41597-022-01882-6
  • Coding, Software Engineering, and Molecular Science − Teaching a Multidisciplinary Course to Chemistry Graduate Students
    • in Teaching Programming across the Chemistry Curriculum
    • Nash, Jessica A. and Pritchard, Benjamin P.
    • ACS Symposium Series 2021, v1387, pp 159-171
    • 10.1021/bk-2021-1387.ch011
  • The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data
    • Smith, Daniel GA and Altarawy, Doaa and Burns, Lori A and Welborn, Matthew and Naden, Levi N and Ward, Logan and Ellis, Sam and Pritchard, Benjamin P and Crawford, T Daniel
    • Wiley Interdisciplinary Reviews: Computational Molecular Science 2021, v11, pp e1491
    • 10.1002/wcms.1491
  • PSI4 1.4: Open-source software for high-throughput quantum chemistry
    • Smith, Daniel G. A. and Burns, Lori A. and Simmonett, Andrew C. and Parrish, Robert M. and Schieber, Matthew C. and Galvelis, Raimondas and Kraus, Peter and Kruse, Holger and Di Remigio, Roberto and Alenaizan, Asem and James, Andrew M. and Lehtola, Susi and Misiewicz, Jonathon P. and Scheurer, Maximilian and Shaw, Robert A. and Schriber, Jeffrey B. and Xie, Yi and Glick, Zachary L. and Sirianni, Dominic A. and O’Brien, Joseph Senan and Waldrop, Jonathan M. and Kumar, Ashutosh and Hohenstein, Edward G. and Pritchard, Benjamin P. and Brooks, Bernard R. and Schaefer, Henry F., III and Sokolov, Alexander Yu. and Patkowski, Konrad and DePrince, A. Eugene, III and Bozkaya, Uğur and King, Rollin A. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David
    • The Journal of Chemical Physics 2020, v152, pp 184108
    • 10.1063/5.0006002
  • New basis set exchange: An open, up-to-date resource for the molecular sciences community
    • Pritchard, Benjamin P and Altarawy, Doaa and Didier, Brett and Gibson, Tara D and Windus, Theresa L
    • Journal of chemical information and modeling 2019, v59, pp 4814--4820
    • 10.1021/acs.jcim.9b00725
  • Developing a Computational Chemistry Framework for the Exascale Era
    • Richard, Ryan M. and Bertoni, Colleen and Boschen, Jeffery S. and Keipert, Kristopher and Pritchard, Benjamin and Valeev, Edward F. and Harrison, Robert J. and de Jong, Wibe A. and Windus, Theresa L.
    • Computing in Science & Engineering 2019, v21, pp 48-58
    • 10.1109/MCSE.2018.2884921
  • Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
    • Anna Krylov, Theresa L. Windus, Taylor Barnes, Eliseo Marin-Rimoldi, Jessica A. Nash, Benjamin Pritchard, Daniel G. A. Smith, Doaa Altarawy, Paul Saxe, Cecilia Clementi, T. Daniel Crawford, Robert J. Harrison, Shantenu Jha, Vijay S. Pande, Teresa Head-Gordon
    • Journal of Chemical Physics 2018, v149, pp 180901
    • 10.1063/1.5052551
  • Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
    • Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, Uğur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, Jérôme F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David
    • Journal of Chemical Theory and Computation 2017, v13, pp 3185–3197}
    • 10.1021/acs.jctc.7b00174
  • Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
    • Howard, J. Coleman and Womack, James C. and Dziedzic, Jacek and Skylaris, Chris-Kriton and Pritchard, Benjamin P. and Crawford, T. Daniel
    • Journal of Chemical Theory and Computation 2017, v13, pp 5572-5581
    • 10.1021/acs.jctc.7b00833
  • Horizontal vectorization of electron repulsion integrals
    • Pritchard, Benjamin P. and Chow, Edmond
    • Journal of Computational Chemistry 2016, v37, 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, v37, 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, v11, pp 538-549
    • 10.1021/ct500988h
  • 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, v44, 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, v91, 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, v20, 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, v53, 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, v51, pp 8340-8351
    • 10.1021/ic300868v
  • 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, v8, pp 598-609
    • 10.1021/ct2008507
  • 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, v17, 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, v7, pp 2175-2188
    • 10.1021/ct200143w
  • Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d-Camphorquinone and (S,S)-trans-β-Hydrindanone
  • 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, v17, pp 1767-1780
    • 10.1007/s00894-010-0880-8