:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Hualde, Juan Manuel Aguiar, Kowalik, Marek, Remme, Lian, Wolff, Franziska Elisabeth, van Velzen, Julian, Killick, Walden, Bottcher, Rene, Weimer, Christian, Krauser, Jasper, Marsili, Emanuele
Format:	Preprint
Published:	2024
Subjects:	Quantum Physics Chemical Physics
Online Access:	https://arxiv.org/abs/2412.07933
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
by: Di Paola, Cono, et al.
Published: (2023)

A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts
by: Marsili, Emanuele, et al.
Published: (2023)

Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory
by: Remme, Roman, et al.
Published: (2026)

Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction
by: Aarabi, Mohammad, et al.
Published: (2025)

Ferrofluid bend channel flows for multi-parameter tunable heat transfer enhancement Part 1 Numerical Modeling & Characterization
by: Anand, Nadish, et al.
Published: (2026)

Digital Quantum Simulation of the quantum $β$-FPUT Lattice: Formulation and Resource Estimation
by: Sharma, Kiratholly Nandakumar Madhav, et al.
Published: (2026)

Ferrofluid bend channel flows for multi-parameter tunable heat transfer enhancement Part 2 Deep Learning and Neural Network Modeling
by: Anand, Nadish, et al.
Published: (2026)

Physics-Informed Electrochemical Model of Cathodic Corrosion in Alkaline Media
by: Hussain, Auronno Ovid, et al.
Published: (2025)

Quantum and Critical Casimir Effects: Bridging Fluctuation Physics and Nanotechnology
by: Passante, Roberto, et al.
Published: (2025)

Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation
by: Marek, Štěpán, et al.
Published: (2025)

Silicon Nanowires as Anodes for Lithium-Ion Batteries: Full Cell Modeling
by: Kilchert, Franziska, et al.
Published: (2024)

Effect of delay time on the generation of chaos in continuous systems
by: Berezowski, Marek
Published: (2016)

Transforming Acidic Corrosion and Embrittlement into a Hydrogen-Trapping Cage
by: Chen, Ankang, et al.
Published: (2025)

Enhanced Representation-Based Sampling for the Efficient Generation of Datasets for Machine-Learned Interatomic Potentials
by: Schäfer, Moritz René, et al.
Published: (2026)

An electrical molecular motor driven by angular momentum transfer
by: Skolaut, Julian, et al.
Published: (2025)

Quantum Reservoir Computing for Corrosion Prediction in Aerospace: A Hybrid Approach for Enhanced Material Degradation Forecasting
by: Tandon, Akshat, et al.
Published: (2025)

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer
by: Baig, Mirza Wasif, et al.
Published: (2024)

Solid-liquid equilibria and excess enthalpies in binary mixtures of acetophenone with some aliphatic amides
by: Cobos, Ana, et al.
Published: (2024)

Solid-liquid equilibria and excess enthalpies in binary mixtures of propiophenone with some aliphatic amides
by: Sikorski, Patryk, et al.
Published: (2024)

Helical orbitals in electrical uni-directional molecular motors
by: Marek, Štěpán, et al.
Published: (2025)

Stable and Accurate Orbital-Free DFT Powered by Machine Learning
by: Remme, Roman, et al.
Published: (2025)

Periodicity of chaotic solutions
by: Berezowski, Marek, et al.
Published: (2016)

Time-dependent ab__initio molecular-orbital decomposition for high-harmonic generation spectroscopy
by: Marchetta, Marco, et al.
Published: (2025)

A simple approach to rotationally invariant machine learning of avector quantity
by: Martinka, Jakub, et al.
Published: (2024)

Amide Hydrogen Deuterium Exchange in Isotopically Mixed Waters
by: Grimaldi, Antonio, et al.
Published: (2025)

Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependence
by: Herb, D., et al.
Published: (2024)

Machine learning prediction of a chemical reaction over 8 decades of energy
by: Julian, Daniel, et al.
Published: (2025)

Effects of One-particle Reduced Density Matrix Optimization in Variational Quantum Eigensolvers
by: de Lima, Amanda Marques, et al.
Published: (2025)

Parallelized Givens Ansatz for Molecular ground-states: Bridging Accuracy and Efficiency on NISQ Platforms
by: Nirmal, M. R., et al.
Published: (2025)

Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field
by: Zheng, Tianze, et al.
Published: (2025)

Theory of vibronic adsorbate-surface Fano resonances
by: Martinez-Gomez, Luis, et al.
Published: (2024)

X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
by: Repisky, Michal, et al.
Published: (2025)

Electric field gradient in accurate quantum chemical calculations
by: Derevianko, Andrei, et al.
Published: (2026)

Apax: A Flexible and Performant Framework For The Development of Machine-Learned Interatomic Potentials
by: Schäfer, Moritz René, et al.
Published: (2025)

Automatic solid form classification in pharmaceutical drug development
by: Lange, Julius, et al.
Published: (2024)

Coarse Graining Photo-Isomerization Reactions: Thermodynamic Consistency and Implications for Molecular Ratchets
by: Avanzini, Francesco, et al.
Published: (2025)

Machine learning models for atom-diatom reactions across isotopologues
by: Julian, Daniel, et al.
Published: (2024)

Accelerated Hydrogen Exchange Reaction in a Dark Cavity: A Benchmark for Bridging the Gap Between Theory and Experiment
by: Berenstein, Victor, et al.
Published: (2025)

Bridging DNP and MAS NMR dipolar recoupling -- from static single crystal to spinning powders
by: Carvalho, Jose P., et al.
Published: (2025)

Unraveling the Corrosion Mechanism of Boro-Alumino-Phospho-Silicate Glass: Advanced Insights from Solid-State NMR Spectroscopy
by: Khan, Muhammad Amer, et al.
Published: (2025)