Publications associées à Énergie réticulaire

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Harald Brune, Stefano Rusponi, Marina Pivetta, Boris Sorokin, Darius Constantin Merk, Sébastien Reynaud

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...

WILEY-V C H VERLAG GMBH2023

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Eduardo Carrascosa Casado, Robert Richter

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to catalyze the formation of H-2 in certain regions of space, but it remains unclear under which circumstances this mechanism is viable given the reduced carbon backbone stabilit ...

2021

Finite-size corrections of defect energy levels involving ionic polarization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening ...

2020

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Mirjana Dimitrievska, Wei Zhou

MCB11H12 (M: Li, Na) dodecahydro-monocarba-closo-dodecaborate salt compounds are known to have stellar superionic Li+ and Na+ conductivities in their high-temperature disordered phases, making them potentially appealing electrolytes in all-solid-state batt ...

AMER CHEMICAL SOC2020

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Metal organic frameworks and methods for using thereof

Paul Joseph Dyson, Berend Smit, Fatmah Ebrahim, Serhii Shyshkanov, Kyriakos Stylianou, Ngoc Tú Nguyên

The invention features metal-organic frameworks (MOFs) having a crystalline lattice comprising metallic nodes and organic ligands, wherein each organic ligand comprises a Lewis acidic or basic centre bound to N conjugated systems, wherein N is comprised be ...

2020

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

2019

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Énergie réticulaire

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Multi-scale approach for the prediction of atomic scale properties

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Finite-size corrections of defect energy levels involving ionic polarization

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Metal organic frameworks and methods for using thereof

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

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Chattez avec Graph Search

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Multi-scale approach for the prediction of atomic scale properties

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Finite-size corrections of defect energy levels involving ionic polarization

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Bi-stable spin-crossover in charge-neutral [Fe(R-ptp)(2)] (ptp=2-(1H-pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine) complexes

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Metal organic frameworks and methods for using thereof