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Journal of Chemical Theory and Computation|April 17, 2018
Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious CasesMartin P Bircher, Ursula RothlisbergerThe Journal of Physical Chemistry Letters|June 26, 2018
Exploiting Coordinate Scaling Relations To Accelerate Exact Exchange CalculationsMartin P Bircher, Ursula RothlisbergerChemical Science|March 22, 2024
Structure and dynamics of liquid water from <i>ab initio</i> simulations: adding Minnesota density functionals to Jacob's ladderJustin Villard, Martin P Bircher, Ursula RothlisbergerJournal of Chemical Theory and Computation|September 11, 2020
Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum StatesMartin P Bircher, Justin Villard, Ursula RothlisbergerJournal of Chemical Theory and Computation|December 4, 2023
Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set LimitJustin Villard, Martin P Bircher, Ursula RothlisbergerJournal of Chemical Theory and Computation|December 7, 2018
Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and GaussiansMartin P Bircher, Pablo López-Tarifa, Ursula RothlisbergerThe Journal of Physical Chemistry. C, Nanomaterials and Interfaces|February 19, 2025
Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI<sub>3</sub>Cecilia Vona, Mathias Dankl, Ariadni Boziki, et al.Journal of Chemical Theory and Computation|September 10, 2019
Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiCViacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, et al.Journal of Chemical Theory and Computation|April 19, 2019
MiMiC: A Novel Framework for Multiscale Modeling in Computational ChemistryJógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, et al.Journal of the American Chemical Society|July 4, 2002
Accelerating rare reactive events by means of a finite electronic temperatureJoost VandeVondele, Ursula RothlisbergerPageof 20