Arbeider i CRIStin


  • Di Remigio, Roberto; Steindal, Arnfinn Hykkerud; Mozgawa, Krzysztof; Weijo, Ville; Cao, Hui; Frediani, Luca. PCMSolver: An open‐source library for solvation modeling. (fulltekst) International Journal of Quantum Chemistry 2019; Volum 119 (1). ISSN 0020-7608.s 1 - 28.s doi: 10.1002/qua.25685.

  • Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon; Etrych, Jiri; Filip, Maria-Andreea; Foulkes, W. M. C.; Franklin, Ruth S. T.; Handley, Will J.; Malone, Fionn D.; Neufeld, Verena A.; Di Remigio, Roberto; Rogers, Thomas W.; Scott, Charles J. C.; Shepherd, James J.; Vigor, William A.; Weston, Joseph; Xu, RuQing; Thom, Alex J. W.. The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up. Journal of Chemical Theory and Computation 2019. ISSN 1549-9618.s doi: 10.1021/acs.jctc.8b01217.

  • Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara; Frediani, Luca. Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions. Journal of Chemical Theory and Computation 2019. ISSN 1549-9618.s doi: 10.1021/acs.jctc.9b00305.

  • Scott, Charles J. C.; Di Remigio, Roberto; Crawford, T. Daniel; Thom, Alex J. W.. Diagrammatic Coupled Cluster Monte Carlo. The Journal of Physical Chemistry Letters 2019; Volum 10 (5). ISSN 1948-7185.s 925 - 935.s doi: 10.1021/acs.jpclett.9b00067.

  • Crawford, T. Daniel; Kumar, Ashutosh; Bazanté, Alexander P.; Di Remigio, Roberto. Reduced-scaling coupled cluster response theory: Challenges and opportunities. Wiley Interdisciplinary Reviews. Computational Molecular Science 2019. ISSN 1759-0876.s doi: 10.1002/wcms.1406.

  • Di Remigio, Roberto; Repisky, Michal; Komorovsky, Stanislav; Hrobárik, Peter; Frediani, Luca; Ruud, Kenneth. Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts. (data) Molecular Physics 2017; Volum 115 (1-2). ISSN 0026-8976.s 214 - 227.s doi: 10.1080/00268976.2016.1239846.

  • Parrish, Robert M; Burns, Lori A; Smith, Daniel G A; Simmonett, Andrew C; DePrince, A Eugene; Hohenstein, Edward G; Bozkaya, Ugur; Sokolov, Alexander Yu; Di Remigio, Roberto; Richard, Ryan M; Gonthier, Jerome F; James, Andrew M; McAlexander, Harley R; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P; Verma, Prakash; Schaefer, Henry F.; Patkowski, Konrad; King, Rollin A; Valeev, Edward; Evangelista, Francesco A; Turney, Justin M; Crawford, T. Daniel; Sherrill, C David. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation 2017; Volum 13 (7). ISSN 1549-9618.s 3185 - 3197.s doi: 10.1021/acs.jctc.7b00174.

  • Schieschke, Nils; Di Remigio, Roberto; Frediani, Luca; Heuser, Johannes; Höfener, Sebastian. Combining frozen-density embedding with the conductor-like screening model using Lagrangian techniques for response properties. Journal of Computational Chemistry 2017; Volum 38 (19). ISSN 0192-8651.s 1693 - 1703.s doi: 10.1002/jcc.24813.

  • Di Remigio, Roberto; Mozgawa, Krzysztof; Cao, Hui; Weijo, Ville; Frediani, Luca. A polarizable continuum model for molecules at spherical diffuse interfaces. Journal of Chemical Physics 2016; Volum 144. ISSN 0021-9606.s doi: 10.1063/1.4943782.

  • Di Remigio, Roberto; Beerepoot, Maarten; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca. Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation. (data) (fulltekst) Physical Chemistry, Chemical Physics - PCCP 2016; Volum 19. ISSN 1463-9076.s 366 - 379.s doi: 10.1039/C6CP06814F.

  • Di Remigio, Roberto; Bast, Radovan; Frediani, Luca; Saue, Trond. 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; Volum 119 (21). ISSN 1089-5639.s 5061 - 5077.s doi: 10.1021/jp507279y.

  • Bugeanu, Monica; Di Remigio, Roberto; Mozgawa, Krzysztof; Reine, Simen Sommerfelt; Harbrecht, Helmut; Frediani, Luca. Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements. Physical Chemistry, Chemical Physics - PCCP 2015; Volum 17 (47). ISSN 1463-9076.s 31566 - 31581.s doi: 10.1039/c5cp03410h.

  • Bast, Radovan; Di Remigio, Roberto. CMake Cookbook. 2018 ISBN 9781788470711.

  • Di Remigio, Roberto. The Nordic Quantum Chemistry Library Ecosystem. Python for Quantum Chemistry and Materials Simulation 2018-06-29 - 2018-06-30 2018.

  • Os, Vibeke; Di Remigio, Roberto. Bruker farlig radioaktivt stoff som datamodell. (fulltekst) 2017.

  • Di Remigio, Roberto. PCMSolver: An Application Programming Interface for the Polarizable Continuum Model. International Conference on Theoretical and High Performance Computational Chemistry 2016-10-14 - 2016-10-17 2016.

  • Di Remigio, Roberto; Frediani, Luca. A modular implementation of the Polarizable Continuum Model for Solvation. Workshop in honour of professor Jacopo Tomasi's 80th birthday 2014-08-31 - 2014-09-01 2014.