Publications related to Linear Polynuclear Helicates as a Link between Discrete Supramolecular Complexes and Programmed Infinite Polymetallic Chains

Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...

APS2017

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Anirudh Raju Natarajan

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...

Elsevier2017

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Jeremy Samuel Arey, Daniela Trogolo

The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...

Amer Chemical Soc2017

Radiation and Internal Loss Engineering of High-Stress Silicon Nitride Nanobeams

Dalziel Joseph Wilson, Amir Hossein Ghadimi

High-stress Si3N4 nanoresonators have become an attractive choice for electro- and optomechanical devices. Membrane resonators can achieve quality factor (Q)frequency (f) products exceeding 10(13) Hz, enabling (in principle) quantum coherent operation at r ...

Amer Chemical Soc2017

Machine learning unifies the modeling of materials and molecules

Michele Ceriotti, Sandip De

Determining the stability ofmolecules and condensed phases is the cornerstone of atomisticmodeling, underpinning our understanding of chemical andmaterials properties and transformations. We show that amachine-learningmodel, based on a local description of ...

Amer Assoc Advancement Science2017

Quantum chemical studies of reactive species in water

Daniela Trogolo

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

EPFL2016

A universal chemical potential for sulfur vapours

Davide Tiana

The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S-n species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure ...

Royal Soc Chemistry2016

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is part of a series of papers aiming at a thorough understanding of the thermodynamics of metabolism over a broad range of external conditions. The focus here is on the systematic study of solvation/hydration of a variety of fluids via an ...

Royal Soc Chemistry2016

Dissipation engineering of high-stress silicon nitride nanobeams

Tobias Kippenberg, Dalziel Joseph Wilson, Amir Hossein Ghadimi

High-stress Si

_3

N

_4

nanoresonators have become an attractive choice for electro- and optomechanical devices. Membrane resonators can achieve quality factor (

Q

) - frequency (

f

) products exceeding

10^{13}

Hz, enabling (in principle) quantum coheren ...

2016

Capacitive inertial sensing at high temperatures of up to 400 degrees C

Mikhail Asiatici, Göran Stemme

High-temperature-resistant inertial sensors are increasingly requested in a variety of fields such as aerospace, automotive and energy. Capacitive detection is especially suitable for sensing at high temperatures due to its low intrinsic temperature depend ...

Elsevier Science Sa2016

Linear Polynuclear Helicates as a Link between Discrete Supramolecular Complexes and Programmed Infinite Polymetallic Chains

Graph Chatbot

Chat with Graph Search

Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Radiation and Internal Loss Engineering of High-Stress Silicon Nitride Nanobeams

Machine learning unifies the modeling of materials and molecules

Quantum chemical studies of reactive species in water

A universal chemical potential for sulfur vapours

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Dissipation engineering of high-stress silicon nitride nanobeams

Capacitive inertial sensing at high temperatures of up to 400 degrees C

Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

A universal chemical potential for sulfur vapours

Radiation and Internal Loss Engineering of High-Stress Silicon Nitride Nanobeams

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Capacitive inertial sensing at high temperatures of up to 400 degrees C

Machine learning unifies the modeling of materials and molecules

Quantum chemical studies of reactive species in water

Dissipation engineering of high-stress silicon nitride nanobeams