Thomas D. Kühne
- CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
2020/05/19 by Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36 · 91 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies
- Proton transfer through the water gossamer
2013/07/18 by Ali Hassanali, Federico Giberti, Jérôme Cuny +2 · 29 citations
Physics and Astronomy · Biochemistry, Genetics and Molecular Biology · Chemistry · #Spectroscopy and Quantum Chemical Studies #Protein Structure and Dynamics #Advanced NMR Techniques and Applications
- Energy Transfer within the Hydrogen Bonding Network of Water Following\n Resonant Terahertz Excitation
2020/03/19 by Hossam Elgabarty, Elgabarty, Hossam, Tobias Kampfrath +17 · 3 citations
Physics and Astronomy · Engineering · #Spectroscopy and Quantum Chemical Studies #Terahertz technology and applications #Mechanical and Optical Resonators
- Inverse simulated annealing: Improvements and application to amorphous\n InSb
2014/10/04 by J. Los, Silvia Gabardi, Los, Jan H. +5 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advanced Semiconductor Detectors and Materials #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Phase-change materials and chalcogenides #Semiconductor Quantum Structures and Devices
- Nuclear Quantum Effects Induce Metallization of Dense Solid Molecular Hydrogen
2017/10/24 by Sam Azadi, Azadi, Sam, Ranber Singh +3 · 1 citation
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Quantum, superfluid, helium dynamics
- "On-the-fly" calculation of the Vibrational Sum-frequency Generation\n Spectrum at the Air-water Interface
2020/06/25 by Deepak Ojha, Ojha, Deepak, Thomas D. Kühne +1 · 1 citation
Physics and Astronomy · Chemistry · #Spectroscopy and Quantum Chemical Studies #Spectroscopy and Laser Applications
- PECVD and PEALD on polymer substrates (Part II): Understanding and tuning of barrier and membrane properties of thin films
2023/06/26 by Teresa de los Arcos, Peter Awakowicz, Arcos, Teresa de los +41 · 1 citation
Materials Science · #Block Copolymer Self-Assembly #Corrosion Behavior and Inhibition #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft)
- Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water
2015/04/14 by Pouya Partovi‐Azar, Partovi-Azar, Pouya, Thomas D. Kühne +1 · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft) #Spectroscopy Techniques in Biomedical and Chemical Research #Spectroscopy and Chemometric Analyses #Spectroscopy and Quantum Chemical Studies
- Nuclear quantum effects on the vibrational dynamics of the water-air interface
2022/02/19 by Deepak Ojha, Ojha, Deepak, Andrés Henao +5 · 1 citation
Physics and Astronomy · #Spectroscopy and Quantum Chemical Studies #Quantum, superfluid, helium dynamics #NMR spectroscopy and applications
- Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP) and Convolutional Neural Networks
2023/01/11 by Ata Madanchi, Madanchi, Ata, Michael Kilgour +7 · 1 citation
Materials Science · Physics and Astronomy · Computer Science · #Machine Learning in Materials Science #Quantum, superfluid, helium dynamics #Computational Physics and Python Applications
- The CP2K Program Package Made Simple
2025/08/21 by Marcella Iannuzzi, Jan Wilhelm, Iannuzzi, Marcella +56 · 1 voice · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.soft #cond-mat.stat-mech #physics.comp-ph
- GPU-accelerated finite-temperature Lanczos method for Heisenberg spin systems with non-Abelian permutation symmetries
2026/07/19 by Shadan Ghassemi Tabrizi, Thomas D. Kühne · 1 citation
#cond-mat.str-el
- MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance
2026/07/27 by Bartosz Brzoza, Wiktoria Szopa, Zakaria Elabid +5
#cond-mat.mtrl-sci #physics.chem-ph
- CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
2026/07/24 by Jan Wilhelm, Anna Hehn, Hossam Elgabarty +39
#physics.chem-ph #cond-mat.dis-nn #cond-mat.mtrl-sci #cond-mat.stat-mech #physics.comp-ph