Papers matching “quantum computing simulation” 155
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Quantum mechanical investigation on the formation of silicate building blocks on interstellar ice mantles2025 Monthly Notices of the Royal Astronomical Society article Physics and Astronomy Astrophysics and Star Formation Studies Open access
Andreha Gelli, Jessica Perrero, Stefano Ferrero, Joan Enrique-Romero, Cecilia Ceccarelli, Piero Ugliengo, +2 more
1citations -
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches2021 International Journal of Molecular Sciences article Chemistry Crystallography and molecular interactions Open access
Aneta Jezierska, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, Jarosław Jan Panek
9citations -
Leakage detection for a transmon-based surface code2020 npj Quantum Information article Computer Science Quantum Computing Algorithms and Architecture Open access cited by 3 patents
Boris Varbanov, Francesco Battistel, Brian Tarasinski, Viacheslav Ostroukh, Thomas E. O’Brien, L. DiCarlo, +1 more
59citations -
Coarse-Grained Approach to Simulate Signatures of Excitation Energy Transfer in Two-Dimensional Electronic Spectroscopy of Large Molecular Systems2024 Journal of Chemical Theory and Computation article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Kai Zhong, Hoàng Long Nguyễn, Thanh Nhut, Howe‐Siang Tan, Jasper Knoester, Thomas L. C. Jansen
13citations -
The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations2022 Frontiers in Materials article Physics and Astronomy Magnetic properties of thin films Open access
Philipp Rüßmann, Jordi Ribas Sobreviela, Moritz Sallermann, Markus Hoffmann, Florian Rhiem, Stefan Blügel
4citations -
MiMiC: Multiscale Modeling in Computational Chemistry2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, +1 more
10citations -
High-throughput magnetic co-doping and design of exchange interactions in topological insulators2024 Physical Review Materials article Physics and Astronomy Topological Materials and Phenomena Open access
Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel, Philipp Rüßmann
5citations -
MiMiC: A high-performance framework for multiscale molecular dynamics simulations2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco‐Busturia, Bharath Raghavan, +10 more
12citations -
Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations2022 Advanced Materials article Materials Science Phase-change materials and chalcogenides Open access
Yazhi Xu, Yuxing Zhou, Xudong Wang, Wei Zhang, Evan Ma, Volker L. Deringer, +1 more
56citations -
Anharmonicity and deuteration in the IR absorption and emission spectrum of phenylacetylene2023 Molecular Physics article Physics and Astronomy Spectroscopy and Quantum Chemical Studies Open access
Vincent J. Esposito, Piero Ferrari, Wybren Jan Buma, Christiaan Boersma, Cameron J. Mackie, Alessandra Candian, +2 more
25citations