Concept
Indice adiabatique
Publications associées (194)
Excited State-Specific CASSCF Theory for the Torsion of Ethylene
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...
Amer Chemical Soc2024Flexible free-standing Fe-CoP-NAs/CC nanoarrays for high-performance full lithium-ion batteries
In this study, a flexible, free-standing Fe -doped CoP nanoarrays electrode for superior lithium -ion storage has been successfully fabricated. The electrode combines the advantages of a Fe -doping and a flexible carbon cloth (CC) support, resulting in a h ...
Academic Press Inc Elsevier Science2024Brokering between tenants for an international materials acceleration platform
Giovanni Pizzi, Ivano Eligio Castelli, Francisco Fernando Ramirez
The efficient utilization of resources in accelerated materials science necessitates flexible, reconfigurable software-defined research workflows. We demonstrate a brokering approach to modular and asynchronous research orchestration to integrate multiple ...
CELL PRESS2023First-Principles Thermodynamics of CsSnI3
Nicola Marzari, Lorenzo Monacelli
CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...
AMER CHEMICAL SOC2023Machine-learning the electronic density of states: electronic properties without quantum mechanics
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
EPFL2023Fast and Durable Lithium Storage Enabled by Tuning Entropy in Wadsley-Roth Phase Titanium Niobium Oxides
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Wadsley-Roth phase titanium niobium oxides have received considerable interest as anodes for lithium ion batteries. However, the volume expansion and sluggish ion/electron transport kinetics retard its application in grid scale. Here, fast and durable lith ...
WILEY-V C H VERLAG GMBH2023Electrolyte engineering via ether solvent fluorination for developing stable non-aqueous lithium metal batteries
Fluorination of solvents, useful for non-aqueous lithium-based batteries, improves the electrochemical stability but decreases the ionic conductivity. Here, the authors report a targeted functionalization of an ether solvent to balance the electrolyte ioni ...
NATURE PORTFOLIO2023Error scaling laws for kernel classification under source and capacity conditions
Florent Gérard Krzakala, Lenka Zdeborová, Hugo Chao Cui, Bruno Loureiro
In this manuscript we consider the problem of kernel classification. While worst-case bounds on the decay rate of the prediction error with the number of samples are known for some classifiers, they often fail to accurately describe the learning curves of ...
2023Phonon Self-Energy Corrections: To Screen, or Not to Screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...
College Pk2023Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy
Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...
NATL ACAD SCIENCES2022