Publication
Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect
Related publications (32)
Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations
Stefano Mischler, Laura Brambilla
The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...
2024Machine-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 ...
EPFL2023Molten 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 SCIENCES2022Characterising Structure and Stability of Materials using Machine Learning
The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...
EPFL2020Using High-Temporal-Resolution Ambient Data to Investigate Gas-Particle Partitioning of Ammonium over Different Seasons
Athanasios Nenes, Qianyu Zhao, Yan Feng
Ammonium is one of the dominant inorganic water-soluble ions in fine particulate matter (PM2.5). In this study, source apportionment and thermodynamic equilibrium models were used to analyze the relationship between pH and the partitioning of ammonium (eps ...
AMER CHEMICAL SOC2020110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling
A simple predictive molecular thermodynamic model for bulk phases and interfaces is presented. The model combines features of the quantitative structure-property relationships (QSPR) approach, the equation-of-state approach, and quantum-chemical calculatio ...
AMER CHEMICAL SOC2019Ab initio thermodynamics of liquid and solid water
Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...
NATL ACAD SCIENCES2019Investigation of nanoparticle-protein interactions with novel methods
Advancements in novel nanomaterials present promising avenue for therapeutics and diagnosis in nanomedicine. Importantly, in these applications, nanoparticles (NPs) are almost instantly coated with a complex layer of proteins in biological environment, ter ...
EPFL2018pyTFA and matTFA: a Python package and a Matlab toolbox for Thermodynamics-based Flux Analysis
Vassily Hatzimanikatis, Meriç Ataman, Georgios Fengos, Keng Cher Soh, Pierre Guy Rémy Salvy
Summary: pyTFA and matTFA are the first published implementations of the original TFA paper. Specifically, they include explicit formulation of Gibbs energies and metabolite concentrations, which enables straightforward integration of metabolite concentrat ...
2018Magnetic and thermodynamic properties of CuxTiSe2 single crystals
We present a detailed study of the phase diagram of copper-intercalated TiSe2 single crystals, combining local Hall-probe magnetometry, tunnel diode oscillator technique (TDO), and specific-heat and angle-resolved photoemission spectroscopy measurements. A ...
Amer Physical Soc2017