Publications associées à Joule par mole

Low-Temperature Dynamics of Water Confined in Unidirectional Hydrophilic Zeolite Nanopores

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

The dynamical properties of water molecules confinedin the unidirectionalhydrophilic nanopores of AlPO4-54 are investigated withquasi-elastic neutron scattering as a function of temperature downto 118 K. AlPO4-54 has among the largest pores known foralumin ...

AMER CHEMICAL SOC2023

CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...

2019

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...

2019

Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, Daniele Ongari, Peter George Boyd, Andrzej Gladysiak, Arunraj Chidambaram, Kathryn Suzanne Deeg, Kaili Yee Ordiz

In this work, we report the synthesis of SION-8, a novel metal-organic framework (MOF) based on Ca(II) and a tetracarboxylate ligand TBAPy(4-) endowed with two chemically distinct types of pores characterized by their hydrophobic and hydrophilic properties ...

2018

The Structure of the Protonated Serine Octamer

Ursula Röthlisberger, Thomas Rizzo, Stephan Warnke, Marta Andreia Da Silva Perez, Valeriu Scutelnic, Aurelien Stephen Arnaud Gregor, Carsten Baldauf

The amino acid serine has long been known to form a protonated “magic-number” cluster containing eight monomer units that shows an unusually high abundance in mass spectra and has a remarkable homochiral preference. Despite many experimental and theoretica ...

2018

Bond selective dissociation of methane (CH3D) on the steps and terraces of Pt(211)

Rainer Beck, Ana Gutiérrez González, Fleming Crim

The dissociative chemisorption of singly deuterated methane (CH3D) has been studied on the steps and terraces of a Pt(211) surface by quantum state resolved molecular beam methods. At incident translational energy (Et) below 50 kJ/mol, CH3D dissociates onl ...

2018

Kinetics of calcium sulfoaluminate with 1% iron oxide by isothermal and isoconversional methods

Xuerun Li, Yu Zhang

The influence of iron oxide (Fe2O3) on the formation and decomposition kinetics of calcium sulfoaluminate (C(4)A(3)$) formed from tricalcium aluminate and calcium sulfate was investigated by both isothermal and isoconversional methods. Rietveld quantitativ ...

Ice Publishing2017

High diffusion barrier and piezoelectric nanocomposites based on polyvinylidene fluoride-trifluoroethylene copolymer and hydrophobized clay

Yves Leterrier, Dragan Damjanovic, Sara Dalle Vacche, Antonia Neels, Olha Sereda, Alex Dommann

Nanocomposites based on polyvinylidene fluoride– trifluoroethylene copolymer and up to 4 vol % of hydrophobized clay nanoparticles are investigated. The structure, piezoelectric properties, and oxygen permeability of solvent cast films are analyzed before ...

Wiley-Blackwell2017

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Berend Smit, Cory Matthew Simon

The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...

Elsevier2017

Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange

Lothar Helm, Loïck Moriggi, Shima Karimi, Gail Ruth Hunter

The displacement of water molecule(s) from the inner coordination sphere of [Gd(DTTA–Me)(H2O)2]− (DTTA = ethylenetriamine-N,N,N″,N″-tetraacetate) by fluoride has been studied by multinuclear NMR relaxation (1H, 17O, 19F) and DFT calculations. Fluoride anio ...

American Chemical Society2016

Comparing molecules and solids across structural and alchemical space

Michele Ceriotti, Sandip De

Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural similarity metric is cr ...

Royal Society of Chemistry2016

Investigation of the water exchange mechanism of the Plutonyl(VI) and Uranyl(VI) ions with quantum chemical methods

François Rotzinger, Antonio Prlj

The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...

Taylor & Francis2015

Direct Evaluation of the Hyperconjugative Interactions in 1,1,1-Trihaloethane (CH3CX3, X = F, Cl, and Br)

Anne-Clémence Corminboeuf, Zhenhua Chen

Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 1939, 7 (5), 339-352), when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...

Amer Chemical Soc2014

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Peter Rudolf Tentscher

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

EPFL2013

The metastable HCl center dot 6H(2)O phase - IR spectroscopy, phase transitions and kinetic/thermodynamic properties in the range 170-205 K

Michel Rossi, Simone Chiesa

In this laboratory study a multidiagnostic experimental approach including Fourier transform infrared (FTIR) absorption of 1 to 2 mu m thick polycrystalline ice films, residual gas mass spectrometry (MS) and total pressure measurement were employed. Both a ...

Copernicus GmbH2013

Inactivation of bacteriophage MS2 with potassium ferrate(VI)

Tamar Kohn, Anne Thérèse Sigstam, Timothy Strathmann

Ferrate [Fe(VI); FeO42-] is an emerging oxidizing agent capable of controlling chemical and microbial water contaminants. Here, inactivation of MS2 coliphage by Fe(VI) was examined. The inactivation kinetics observed in individual batch experiments was wel ...

Amer Chemical Soc2012

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U

Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...

2012

Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme

Matthew Wodrich, Anne-Clémence Corminboeuf

Detailed knowledge of hydrocarbon radical thermochemistry is critical for understanding diverse chemical phenomena, ranging from combustion processes to organic reaction mechanisms. Unfortunately, experimental thermochemical data for many radical species t ...

2012

NMR Study of Ligand Exchange and Electron Self-Exchange between Oxo-Centered Trinuclear Clusters [Fe3(μ3-O)(μ-O2CR)6(4-R´py)3]+/0

André Merbach, Lothar Helm

The syntheses, single crystal X-ray structures, and magnetic properties of the homometallic mu(3)-oxo trinuclear clusters Fe-3(mu(3)-O)(mu-O2CCH3)(6)(4-Phpy)(3) (1) and F(e)3(mu(3)-O)(mu-O(2)CAd)(6)(4-Mepy)(3) (2) are reported (Ad = adamanta ...

American Chemical Society2011

State-resolved reactivity of CH4 on Pt(110)-(1 x 2): The role of surface orientation and impact site

Rainer Beck, Régis Bisson, Marco Sacchi

The reactivity of methane (CH4) on Pt(110)-(1×2) has been studied by quantum state-resolved surface reactivity measurements. Ground state reaction probabilities, S0(v=0) ~ S0(laser-off), as well as state-resolved reaction probabilities S0(2v3), for CH4 exc ...

2010