Publication

QM/MM Car-Parrinello molecular dynamics study of the solvent effects on the ground state and on the first excited singlet state of acetone in water

Related publications (60)

Emergence of Classical Magnetic Order from Anderson Towers: Quantum Darwinism in Action

Environment is assumed to play a negative role in quantum mechanics, destroying the coherence in a quantum system and, thus, randomly changing its state. However, for a quantum system that is initially in a degenerate ground state, the situation could be d ...

College Pk2023

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Partial lifting of degeneracy in the J1-J2-J3 Ising antiferromagnet on the kagome lattice

Frédéric Mila, Jeanne Colbois, Andrew James Smerald

Motivated by dipolar-coupled artificial spin systems, we present a theoretical study of the classical J(1)-J(2)-J(3) Ising antiferromagnet on the kagome lattice. We establish the ground-state phase diagram of this model for J(1) > |J(2) |, |J(3) | based on ...

College Pk2022

Tunneling processes through magnetic impurities on superconducting surfaces: Yu-Shiba-Rusinov states and the Josephson effect

Haonan Huang

Magnetic impurities generate a wealth of phenomena on surfaces. On metals, conducting electrons screen the magnetic moment giving rise to the Kondo effect. On superconductors, the Yu-Shiba-Rusinov (YSR) states emerge inside the superconducting gap due to t ...

EPFL2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry

Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Daniel Hollas

This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...

AMER CHEMICAL SOC2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

AMER CHEMICAL SOC2020

Direct Observation of Aggregation-Induced Emission Mechanism

Antonio Prlj, Kun-Han Lin, Han Han

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

WILEY-V C H VERLAG GMBH2020

Solvent-Aware Interfaces in Continuum Solvation

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Nicolas Georg Hörmann

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

AMER CHEMICAL SOC2019

Cryogenic infrared spectroscopy as a probe of structure and dynamics of biomolecules

Valeriu Scutelnic

The pivotal theory of molecular biology states that the structure of biomolecules is directly related to their function in living systems. In this way, the structural investigation of biological molecules allows understanding and intervening in the fundame ...

EPFL2018

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