Roberto Di Remigio Eikås
Magnar Bjørgve,
Christian Tantardini,
Stig Rune Jensen,
Gabriel Adolfo Gerez Sazo,
Peter Wind,
Roberto Di Remigio Eikås
m.fl.:
VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation
Christian Tantardini,
Roberto Di Remigio,
Magnar Bjørgve,
Stig Rune Jensen,
Luca Frediani
:
Full Breit Hamiltonian in the Multiwavelets Framework
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
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
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
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
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
Charles J. C. Scott,
Roberto Di Remigio,
T. Daniel Crawford,
Alex J. W. Thom
:
Diagrammatic Coupled Cluster Monte Carlo
Roberto Di Remigio,
Arnfinn Hykkerud Steindal,
Krzysztof Mozgawa,
Ville Weijo,
Hui Cao,
Luca Frediani
:
PCMSolver: An open‐source library for solvation modeling
Roberto Di Remigio,
Tommaso Giovannini,
Matteo Ambrosetti,
Chiara Cappelli,
Luca Frediani
:
Fully polarizable QM/fluctuating charge approach to two-photon absorption of aqueous solutions
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
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
Daniel Crawford,
Roberto Di Remigio
:
Tensor representations and symmetry in many-electron wave functions
Annual Reports in Computational Chemistry 2019 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
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,
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
Roberto Di Remigio,
Krzysztof Mozgawa,
Hui Cao,
Ville Weijo,
Luca Frediani
:
A polarizable continuum model for molecules at spherical diffuse interfaces
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)
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
Radovan Bast,
Roberto Di Remigio
:
CMake Cookbook
2018
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
:
Diagrammatic Coupled Cluster Monte Carlo
2019
Roberto Di Remigio
:
Reusable Components for Quantum Chemistry Software
2019
Roberto Di Remigio
:
The Nordic Quantum Chemistry Library Ecosystem
2018
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
2016
Roberto Di Remigio,
Luca Frediani
:
A modular implementation of the Polarizable Continuum Model for Solvation
2014
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