A general framework for active space embedding methods with applications in quantum computing
- Stefano Battaglia
- Max Rossmannek
- et al.
- 2024
- npj Computational Materials
Publications
19 results for Jürg Hutter
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations
- Thomas D. Kühne
- Marcella Iannuzzi
- et al.
- 2020
- Journal of Chemical Physics
Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study
- Ali Kachmar
- Marcelo Carignano
- et al.
- 2017
- ChemSusChem
Significant substituent effect on the anomerization of pyranosides: Mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer
- Shino Manabe
- Hiroko Satoh
- et al.
- 2013
- Chemistry - A European Journal
Endocyclic cleavage in glycosides with 2,3-trans cyclic protecting groups
- Hiroko Satoh
- Shino Manabe
- et al.
- 2011
- JACS
Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice
- Garold Murdachaew
- Christopher J. Mundy
- et al.
- 2011
- Journal of Physical Chemistry A
Car-Parrinello molecular dynamics on massively parallel computers
- Jürg Hutter
- Alessandro Curioni
- 2005
- ChemPhysChem
Dual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code
- Jürg Hutter
- Alessandro Curioni
- 2005
- Parallel Computing
Density-Functional-Theory-Based Molecular Dynamics Study of 1, 3, 5-Trioxane and 1, 3-Dioxolane Protolysis
- Alessandro Curioni
- Wanda Andreoni
- et al.
- 2002
- JACS
Density functional theory-based molecular dynamics simulation of acid-catalyzed chemical reactions in liquid trioxane
- Alessandro Curioni
- Michiel Sprik
- et al.
- 1997
- JACS