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Institutt for kjemi

Roberto Di Remigio Eikås


  • Christian Tantardini, Roberto Di Remigio, Magnar Bjørgve, Stig Rune Jensen, Luca Frediani :
    Full Breit Hamiltonian in the Multiwavelets Framework
    Journal of Chemical Theory and Computation 2024 ARKIV / DOI
  • Magnar Bjørgve, Christian Tantardini, Stig Rune Jensen, Gabriel Adolfo Gerez Sazo, Peter Ariaan Wind, Roberto Di Remigio Eikås m.fl.:
    VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation
    Journal of Chemical Physics 2024 DOI
  • Gabriel Adolfo Gerez Sazo, Roberto Di Remigio Eikås, Stig Rune Jensen, Magnar Bjørgve, Luca Frediani :
    Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework
    Journal of Chemical Theory and Computation 2023 ARKIV / DOI
  • Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes m.fl.:
    Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCengine): Automation and interoperability among computational chemistry programs
    Journal of Chemical Physics 2021 DOI
  • Trond Saue, Radovan Bast, Andre Severo Pereira Gomes, Hans-Jørgen Aa. Jensen, Luuk Visscher, Ignacio Agustín Aucar m.fl.:
    The DIRAC code for relativistic molecular calculations
    Journal of Chemical Physics 26. mai 2020 ARKIV / DOI
  • Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford, Alex J. W. Thom :
    Theory and implementation of a novel stochastic approach to coupled cluster
    Journal of Chemical Physics 2020 DOI
  • Daniel G A Smith, Lori A. Burns, Andrew C Simmonett, Robert M Parrish, Matthew C. Schieber, Raimondas Galvelis m.fl.:
    PSI4 1.4: Open-source software for high throughput quantum chemistry
    Journal of Chemical Physics 2020 DOI
  • Jógvan Magnus Haugaard Olsen, Simen Sommerfelt Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen O.H Dundas m.fl.:
    Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
    Journal of Chemical Physics 2020 FULLTEKST / ARKIV / DOI
  • Roberto Di Remigio, Arnfinn Hykkerud Steindal, Krzysztof Mozgawa, Ville Weijo, Hui Cao, Luca Frediani :
    PCMSolver: An open‐source library for solvation modeling
    International Journal of Quantum Chemistry 2019 FULLTEKST / ARKIV / DOI
  • James S. Spencer, Nick S. Blunt, Seonghoon Choi, Jiri Etrych, Maria-Andreea Filip, W. M. C. Foulkes m.fl.:
    The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
    Journal of Chemical Theory and Computation 2019 DOI
  • Roberto Di Remigio, Tommaso Giovannini, Matteo Ambrosetti, Chiara Cappelli, Luca Frediani :
    Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
    Journal of Chemical Theory and Computation 2019 ARKIV / DOI
  • Daniel Crawford, Roberto Di Remigio :
    Tensor representations and symmetry in many-electron wave functions
    Annual Reports in Computational Chemistry 2019 DOI
  • Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford, Alex J. W. Thom :
    Diagrammatic Coupled Cluster Monte Carlo
    The Journal of Physical Chemistry Letters 2019 ARKIV / DOI
  • T. Daniel Crawford, Ashutosh Kumar, Alexander P. Bazanté, Roberto Di Remigio :
    Reduced-scaling coupled cluster response theory: Challenges and opportunities
    Wiley Interdisciplinary Reviews. Computational Molecular Science 2019 DOI
  • Robert M Parrish, Lori A Burns, Daniel G A Smith, Andrew C Simmonett, A Eugene DePrince, Edward G Hohenstein m.fl.:
    Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
    Journal of Chemical Theory and Computation 2017 DOI
  • Nils Schieschke, Roberto Di Remigio, Luca Frediani, Johannes Heuser, Sebastian Höfener :
    Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties
    Journal of Computational Chemistry 2017 DOI
  • Roberto Di Remigio, Michal Repisky, Stanislav Komorovsky, Peter Hrobárik, Luca Frediani, Kenneth Ruud :
    Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
    Molecular Physics 2017 DATA / ARKIV / DOI
  • Roberto Di Remigio, Krzysztof Mozgawa, Hui Cao, Ville Weijo, Luca Frediani :
    A polarizable continuum model for molecules at spherical diffuse interfaces
    Journal of Chemical Physics 2016 ARKIV / DOI
  • Roberto Di Remigio, Maarten Beerepoot, Yann Cornaton, Magnus Ringholm, Arnfinn Hykkerud Steindal, Kenneth Ruud :
    Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation
    Physical Chemistry, Chemical Physics - PCCP 2016 DATA / FULLTEKST / ARKIV / DOI
  • Roberto Di Remigio, Radovan Bast, Luca Frediani, Trond Saue :
    Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation and Application to the Group 16 Dihydrides H2X (X= O, S, Se, Te, Po)
    Journal of Physical Chemistry A 2015 ARKIV / DOI
  • Monica Bugeanu, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, Luca Frediani :
    Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
    Physical Chemistry, Chemical Physics - PCCP 2015 ARKIV / DOI
  • Radovan Bast, Roberto Di Remigio :
    CMake Cookbook
  • Peter Wind, Magnar Bjørgve, Anders Brakestad, Gabriel Gerez, Stig Rune Jensen, Roberto Di Remigio m.fl.:
    MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties
    Journal of Chemical Theory and Computation 2022 DOI
  • Roberto Di Remigio :
    Reusable Components for Quantum Chemistry Software
  • Roberto Di Remigio :
    Diagrammatic Coupled Cluster Monte Carlo
  • Roberto Di Remigio :
    The Nordic Quantum Chemistry Library Ecosystem
  • Vibeke Os, Roberto Di Remigio :
    Bruker farlig radioaktivt stoff som datamodell
    01. mars 2017 FULLTEKST
  • Roberto Di Remigio :
    PCMSolver: An Application Programming Interface for the Polarizable Continuum Model
  • Roberto Di Remigio, Luca Frediani :
    A modular implementation of the Polarizable Continuum Model for Solvation

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