Roberto Di Remigio
Roberto Di Remigio
EuroCC National Competence Centre Sweden
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
Psi4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of Chemical Physics 152 (18), 184108, 2020
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of Chemical Physics 152 (20), 204104, 2020
Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems
JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of Chemical Physics 152 (21), 214115, 2020
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
JS Spencer, NS Blunt, S Choi, J Etrych, MA Filip, WMC Foulkes, ...
Journal of chemical theory and computation 15 (3), 1728-1742, 2019
Reduced‐scaling coupled cluster response theory: Challenges and opportunities
TD Crawford, A Kumar, AP Bazanté, R Di Remigio
Wiley Interdisciplinary Reviews: Computational Molecular Science 9 (4), e1406, 2019
PCMSolver: an Open-Source Library for Solvation Modeling
R Di Remigio, AH Steindal, K Mozgawa, V Weijo, H Cao, L Frediani
arXiv preprint arXiv:1804.05895, 2018
Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
R Di Remigio, T Giovannini, M Ambrosetti, C Cappelli, L Frediani
Journal of chemical theory and computation 15 (7), 4056-4068, 2019
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
RD Remigio, M Repisky, S Komorovsky, P Hrobarik, L Frediani, K Ruud
Molecular Physics 115 (1-2), 214-227, 2017
Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X …
RD Remigio, R Bast, L Frediani, T Saue
The Journal of Physical Chemistry A 119 (21), 5061-5077, 2014
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational …
DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ...
The Journal of Chemical Physics 155 (20), 204801, 2021
Diagrammatic Coupled Cluster Monte Carlo
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
The journal of physical chemistry letters 10 (5), 925-935, 2019
A polarizable continuum model for molecules at spherical diffuse interfaces
R Di Remigio, K Mozgawa, H Cao, V Weijo, L Frediani
The Journal of chemical physics 144 (12), 124103, 2016
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements
M Bugeanu, R Di Remigio, K Mozgawa, SS Reine, H Harbrecht, ...
Physical Chemistry Chemical Physics 17 (47), 31566-31581, 2015
Combining frozen‐density embedding with the conductor‐like screening model using Lagrangian techniques for response properties
N Schieschke, R Di Remigio, L Frediani, J Heuser, S Höfener
Journal of computational chemistry 38 (19), 1693-1703, 2017
CMake Cookbook: Building, testing, and packaging modular software with modern CMake
R Bast, R Di Remigio
Packt Publishing Ltd, 2018
Theory and implementation of a novel stochastic approach to coupled cluster
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
The Journal of Chemical Physics 153 (14), 144117, 2020
Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation
R Di Remigio, MTP Beerepoot, Y Cornaton, M Ringholm, AH Steindal, ...
Physical Chemistry Chemical Physics 19 (1), 366-379, 2017
Tensor representations and symmetry in many-electron wave functions
TD Crawford, R Di Remigio
Annual Reports in Computational Chemistry 15, 79-101, 2019
Proceedings of the SC15 Workshop on Producing High Performance and Sustainable Software for Molecular Simulation
C Trott, TR Shan, S Moore, A Thompson, S Plimpton, M Höhnerbach, ...
University of Edinburgh, 2016
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