Publications related to Heat capacity ratio

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 Soc2024

Flexible free-standing Fe-CoP-NAs/CC nanoarrays for high-performance full lithium-ion batteries

Kangning Zhao, Chen Huang

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 Science2024

Brokering 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 PRESS2023

First-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 SOC2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

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 ...

EPFL2023

Fast and Durable Lithium Storage Enabled by Tuning Entropy in Wadsley-Roth Phase Titanium Niobium Oxides

Kangning Zhao, Yuehui Li, Liping Zhong, Rui Xia

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 GMBH2023

Electrolyte engineering via ether solvent fluorination for developing stable non-aqueous lithium metal batteries

Mounir Driss Mensi, Yubo Zhao

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 Portfolio2023

Error scaling laws for kernel classification under source and capacity conditions

Florent Gérard Krzakala, Lenka Zdeborová, Bruno Loureiro, 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 ...

2023

Phenomenological theory of variational quantum ground-state preparation

Ivano Tavernelli, Giuseppe Carleo

The variational approach is a cornerstone of computational physics, considering both conventional and quantum computing computational platforms. The variational quantum eigensolver algorithm aims to prepare the ground state of a Hamiltonian exploiting para ...

Amer Physical Soc2023

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Sebastian James Davis

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 ...

National Academy of Sciences2022

A data-science approach to predict the heat capacity of nanoporous materials

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Balázs Álmos Novotny, Seyedmohamad Moosavi, Daniele Ongari, Mehrdad Asgari, Andres Adolfo Ortega Guerrero, Özge Kadioglu

The heat capacity of a material is a fundamental property of great practical importance. For example, in a carbon capture process, the heat required to regenerate a solid sorbent is directly related to the heat capacity of the material. However, for most m ...

NATURE PORTFOLIO2022

Hole-induced anomaly in the thermodynamic behavior of a one-dimensional Bose gas

Riccardo Rota

We reveal an intriguing anomaly in the temperature dependence of the specific heat of a one-dimensional Bose gas. The observed peak holds for arbitrary interaction and remembers a superfluid-to-normal phase transition in higher dimensions, but phase transi ...

SCIPOST FOUNDATION2022

Dual-function engineering to construct ultra-stable anodes for potassium-ion hybrid capacitors: N, O-doped porous carbon spheres

Kangning Zhao, Yanan Chen, Chao Yang, Jie Xu, Xin Peng, Wen Liu, Wei Zhou

Heteroatom doping engineering is deemed to be an adoptable strategy to boost the potassium (K) storage performance of carbonaceous materials. The inevitable issue for this strategy lies in the huge volume expansion originated from the large radius of K+. I ...

Elsevier2022

Enhanced rate performance of lithium-ion battery anodes using a cobalt-incorporated carbon conductive agent

Xile Hu, Albert Claude Jean-Pierre Daubry, Ming Yang

Lithium-ion batteries with enhanced rate performance are of crucial importance for practical applications. Extensive studies on the structural design and surface modification of electrode materials with the aim of improving the rate performance have been r ...

ROYAL SOC CHEMISTRY2022

Spin Evolution in the Born-Oppenheimer Approximation

Jean-Philippe Ansermet, François Reuse, Klaus Maschke

The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born-Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge fiel ...

WILEY-V C H VERLAG GMBH2022

Dissipation-Driven Selection under Finite Diffusion: Hints from Equilibrium and Separation of Time Scales

Paolo De Los Rios, Shiling Liang, Daniel Maria Busiello

When exposed to a thermal gradient, reaction networks can convert thermal energy into the chemical selection of states that would be unfavourable at equilibrium. The kinetics of reaction paths, and thus how fast they dissipate available energy, might be do ...

MDPI2021

Experimental analysis of a thermoactive underground railway station

Lyesse Laloui, Alessio Ferrari, Azad Koliji, Jacopo Zannin, Tohid Kazerani

Little is known about the real energy potential of thermoactive underground infrastructures, such as railway stations, that can act as a heating/cooling provider for the built environment. This study presents the results of thermomechanical full-scale in s ...

2021

Towards an artificial cell: Development of a system which self-regenerates the protein components of the PURE system in microfluidic reactors

Barbora Lavickova

Thanks to recent advancements in synthetic biology, the dream of creating a synthetic cell has become feasible. However, due to its inherent complexity, one of the fundamental functions of all living systems, i.e., self-replication, remains to be introduce ...

EPFL2021

Hydrogen production on demand by redox-mediated electrocatalysis: A kinetic study

Hubert Girault, Sunny Isaïe Maye, Danick Reynard

Producing hydrogen from water using a redox mediator on solid electrocatalyst particles in a reactor offers several advantages over classical electrolysis in terms of safety, membrane degradation, purity and flexibility. Herein, vanadium-mediated hydrogen ...

ELSEVIER SCIENCE SA2021

Bedload transport: a walk between randomness and determinism. Part 2. Challenges and prospects

Christophe Ancey

By the late nineteenth century, the scientific study of bedload transport had emerged as an offshoot of hydraulics and geomorphology. Since then, computing bedload transport rates has attracted considerable attention, but whereas other environmental scienc ...

Taylor & Francis Ltd2020