Publications associées à Méthode quantique semi-empirique

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Ksenia Briling, Alberto Fabrizio, Andrea Grisafi

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Michele Ceriotti, Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Mostapha Dakhchoune, Claudia Esther Avalos, Rocio Semino Barbaresi, Yu Han

The synthesis of molecular-sieving zeolitic membranes by the assembly of building blocks, avoiding the hydrothermal treatment, is highly desired to improve reproducibility and scalability. Here we report exfoliation of the sodalite precursor RUB-15 into cr ...

NATURE RESEARCH2020

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Alfredo Pasquarello, Oleg Yazyev

Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...

AMER CHEMICAL SOC2020

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

László Forró, Alla Arakcheeva, Luka Ciric, Helmuth Berger, Philip Johannes Walter Moll, Ana Akrap, Andrea Pisoni, Konstantin Semeniuk

Layered transition metal dichalcogenides (TMDs) are commonly classified as quasi-two-dimensional materials, meaning that their electronic structure closely resembles that of an individual layer, which results in resistivity anisotropies reaching thousands. ...

2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

AMER CHEMICAL SOC2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Michele Ceriotti, Fabio Pietrucci

Machine learning encompasses tools and algorithms that are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting valuable information from t ...

AMER CHEMICAL SOC2020

High-Performance n-type SnSe Thermoelectric Polycrystal Prepared by Arc-Melting

Ferenc Simon, Bence Gábor Márkus

Tin selenide (SnSe) has notable thermoelectric properties, yet stable n-type polycrystalline SnSe is difficult to synthesize. Here, polycrystalline SnSe is easily prepared by arc-melting as robust pellets, with thermoelectric properties repeatably changing ...

ELSEVIER2020

Strongly Coupled Coherent Phonons in Single-Layer MoS2

Andras Kis, Dumitru Dumcenco

We present a transient absorption setup combining broadband detection over the visible-UV range with high temporal resolution (similar to 20 fs) which is ideally suited to trigger and detect vibrational coherences in different classes of materials. We gene ...

AMER CHEMICAL SOC2020

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Méthode quantique semi-empirique

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Deterministic and Statistical Approaches to Quantum Chemistry

High-Performance n-type SnSe Thermoelectric Polycrystal Prepared by Arc-Melting

Strongly Coupled Coherent Phonons in Single-Layer MoS2

Graph Chatbot

Chattez avec Graph Search

Strongly Coupled Coherent Phonons in Single-Layer MoS2

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Deterministic and Statistical Approaches to Quantum Chemistry

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

High-Performance n-type SnSe Thermoelectric Polycrystal Prepared by Arc-Melting