Publications related to On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

Related publications (34)

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

ROYAL SOC CHEMISTRY2025

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Egor Rumiantsev

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Embedded cluster approach for accurate electronic structure calculations of 229Th:CaF2

Kjeld Adrianus Antonius Gerardus Beeks

Building on recent advances of the embedded cluster approach combined with multiconfigurational theory, this work investigates the electronic states in thorium-doped CaF2 crystals. Th:CaF2 is established as a promising material for solid-state nuclear cloc ...

AMER PHYSICAL SOC2025

PINION: physics-informed neural network for accelerating radiative transfer simulations for cosmic reionization

Jean-Paul Richard Kneib, Emma Elizabeth Tolley, Michele Bianco

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

OXFORD UNIV PRESS2023

Reinforcement learning approach to control an inverted pendulum: A general framework for educational purposes

Jesus Sanchez Rodriguez

Machine learning is often cited as a new paradigm in control theory, but is also often viewed as empirical and less intuitive for students than classical model-based methods. This is particularly the case for reinforcement learning, an approach that does n ...

PUBLIC LIBRARY SCIENCE2023

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Christoph Koch, Zilu Tian, Peter Lindner

We generalize the bulk-synchronous parallel (BSP) processing model to make it better support agent-based simulations. Such simulations frequently exhibit hierarchical structure in their communication patterns which can be exploited to improve performance. ...

2023

Dynamics of K2Ni2(SO4)3 governed by proximity to a 3D spin liquid model

Henrik Moodysson Rønnow, Arnaud Magrez, Ivica Zivkovic, Jian Rui Soh, Aman Sharma, Virgile Yves Favre

Quantum spin liquids (QSLs) have become a key area of research in magnetism due to their remarkable properties, such as long-range entanglement, fractional excitations, and topologically protected phenomena. Recently, the search for QSLs has expanded into ...

Nature Research2024

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Teacher-Mediated and Student-Led Interaction with a Physics Simulation: Effects on the Learning Experience

Denis Gillet, Juan Carlos Farah, Jérémy Alain La Scala-Jayet

Computer simulations are often used as support material for science education, as they can engage students through inquiry-based learning, promote their active interaction in the experimentation phase, and help them visualize abstract concepts. For instanc ...

2024

lifex-ep: a robust and efficient software for cardiac electrophysiology simulations

Alfio Quarteroni, Francesco Regazzoni, Stefano Pagani

Background: Simulating the cardiac function requires the numerical solution of multi-physics and multi-scale mathematical models. This underscores the need for streamlined, accurate, and high-performance computational tools. Despite the dedicated endeavors ...

BMC2023

Electronic Excited States from Physically Constrained Machine Learning

Michele Ceriotti, Jigyasa Nigam, Divya Suman

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or combined explicitly w ...

2024

Online interoperable resources for building hippocampal neuron models via the Hippocampus Hub

Felix Schürmann, Armando Romani

To build biophysically detailed models of brain cells, circuits, and regions, a data-driven approach is increasingly being adopted. This helps to obtain a simulated activity that reproduces the experimentally recorded neural dynamics as faithfully as possi ...

2023

Spatial Modeling for Building Design Evaluation: from Visual Landscape Quality Assessment to Devaluation Risk Estimation

Adam Robert Swietek

Zoning reform is a crucial tool for cities to adapt to contemporary challenges. However, its implementation remains challenging. Property owners, with a vested interest in the value of their neighborhoods, are sensitive to local developments and the potent ...

EPFL2024

Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime

Federico Pisani, Henrik Moodysson Rønnow, Oleg Yazyev, Ivica Zivkovic, Jian Rui Soh, Davor Tolj, Jana Pásztorová, Ravi Yadav, Oleg Malanyuk

Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller effect, where the l ...

Nature Research2024

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Zilu Tian

Agent-based simulations have been widely applied in many disciplines, by scientists and engineers alike. Scientists use agent-based simulations to tackle global problems, including alleviating poverty, reducing violence, and predicting the impact of pandem ...

EPFL2023

The energy landscape of magnetic materials

Nicola Marzari, Louis Maurice Ponet, Enrico Di Lucente

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

2024

Traversing Time Dependent Light Fields for Daylight Glare Evaluation

Stephen William Wasilewski

To understand how daylight gives shape and life to architectural spaces, whether existing or imagined, requires quantifying its dynamism and energy. Maintaining these details presents a challenge to simulation and analysis methods that flatten data into di ...

EPFL2023

Snap buckling of bistable beams under combined mechanical and magnetic loading

Pedro Miguel Nunes Pereira de Almeida Reis, Dong Yan, Arefeh Abbasi, Tomohiko Sano

We investigate the mechanics of bistable, hard-magnetic, elastic beams, combining experiments, finite-element modelling (FEM) and a reduced-order theory. The beam is made of a hard magneto-rheological elastomer, comprising two segments with antiparallel ma ...

ROYAL SOC2023

Towards practical reinforcement learning for tokamak magnetic control

Federico Alberto Alfredo Felici, Jonas Buchli, Cristian Galperti

Reinforcement learning (RL) has shown promising results for real-time control systems, including the domain of plasma magnetic control. However, there are still significant drawbacks compared to traditional feedback control approaches for magnetic confinem ...

Elsevier Science Sa2024

Simulated Learners in Educational Technology: A Systematic Literature Review and a Turing-like Test

Tanja Christina Käser Jacober

Simulation is a powerful approach that plays a significant role in science and technology. Computational models that simulate learner interactions and data hold great promise for educational technology as well. Amongst others, simulated learners can be use ...

SPRINGER2023