We give here a brief overview of the use machine learning (ML) in our field, for chemists and materials scientists with no experience these techniques. illustrate workflow ML computational studies materials, specific interest prediction properties. present concisely fundamental ideas ML, each stage workflow, we examples possibilities questions to be considered implementing ML-based modeling.

BODIPY dyes constitute one of the most efficient class fluorescent molecules, yet their absorption and emission signatures are hardly predictable with theoretical tools. Here, we use a robust Time-Dependent Density Functional Theory approach that simultaneously accounts for solvent vibrational effects, in order to simulate optical properties large panel derivatives. In particular, this contribution is focussed on accurate determination both 0–0 energies vibronic shapes, allow meaningful...

We present an in situ powder X-ray diffraction study on the phase stability and polymorphism of metal-organic framework ZIF-4, Zn(imidazolate)2, at simultaneous high pressure temperature, up to 8 GPa 600 °C. The resulting pressure-temperature diagram reveals four, previously unknown, high-pressure-high-temperature ZIF phases. crystal structures two new phases-ZIF-4-cp-II ZIF-hPT-II-were solved by methods. total energy ZIF-4-cp-II was evaluated using density functional theory calculations...

A series of Zr-based UiO-n MOF materials (n=66, 67, 68) have been studied for iodine capture. Gaseous adsorption was collected kinetically from a home-made set-up allowing the continuous measurement content trapped within compounds, with organic functionalities (-H, -CH3 , -Cl, -Br, -(OH)2 -NO2 -NH2 (-NH2 )2 -CH2 NH2 ) by in-situ UV-Vis spectroscopy. This study emphasizes role amino groups attached to aromatic rings ligands connecting {Zr6 O4 (OH)4 } brick. In particular, preferential...

The potential use of some cation-exchanged mordenite (H(+), Na(+), Cu(+), and Ag(+)) as a selective adsorbent for volatile iodine species (ICH3 I2), which can be released during nuclear accident together with steam carrier gas, is investigated using density functional theory. It found that in the case Cu-MOR Ag-MOR, absolute values interaction energies ICH3 I2 are higher than water indicates these forms zeolite could suitable adsorption species. In contrast, H-MOR Na-MOR to unsuitable this...

In the aerobic selective oxidation of alcohols in aqueous medium a batch reactor, it was observed that addition water to dioxane solvent (10–50 vol%) substantially increased activity Pt/C catalyst. Periodic density functional theory (DFT) calculations were carried out compare reactivity on bare Pt(111) surface and presence adsorbed or hydroxyl groups, explain effect water. The indicate groups promotes catalytic by participating directly pathways reducing activation barrier. Good agreement...

Dyes undergoing excited state intramolecular proton transfer (ESIPT) received increasing attention during the last decades. If their unusual large Stokes shifts and sometimes dual-fluorescence signatures have paved way toward new applications, rapidity of ESIPT often prevents its investigation with sole experimental approaches, theoretical simulations are welcome, if necessary, to obtain a full rationalization observations. In present paper, we evaluate both absorption fluorescence spectra...

We describe the linear and nonlinear optical properties of substituted aza-boron-dipyrromethene (aza-BODIPY) dyes with a focus on impact spatial position electronic nature substituents. The experimental findings are rationalized through time-dependent density functional theory calculations, pointing out crucial importance intramolecular charge transfer to achieve strong two-photon absorption in near-infrared, measured cross sections up 3300 GM at ca. 1200 nm 1110 telecommunication...

The characterization of the mechanical properties crystalline materials is nowadays considered a routine computational task in DFT calculations. However, its high cost still prevents it from being used high-throughput screening methodologies, where cheaper estimate elastic material required. In this work, we have investigated accuracy force field calculations for prediction and, particular, directional Poisson's ratio. We analyze behavior about 600 000 hypothetical zeolitic structures at...

Using<italic>ab initio</italic>MD simulations, a full transformation path of iodomethane in Ag-MOR is explored: from adsorption to formation AgI clusters.

Silver modified zeolites with a mordenite structure can capture volatile iodine compounds (I2 and ICH3) which be released during severe nuclear accident. However under these particular conditions, molecules such as CO H2O present in the containment atmosphere are expected to inhibit adsorption of compounds. In work, periodic density functional theory calculations have been carried out investigate interaction I2, ICH3, silver-exchanged various Si/Al ratios aim finding values that favor...

The theoretical determination of excited-state structures remains an active field research, as these data are hardly accessible by experimental approaches. In this contribution, we investigate geometries obtained with Time-Dependent Density Functional Theory, using both linear-response and, for the first time, corrected approaches Polarizable Continuum Model. Several chromophores representative key dye families used. most cases, approach provides bond distances in between gas and data,...

Exploring elastic properties of 13 621 crystals highlights how rare auxeticity and negative linear compressibility are.

The potential use of three metal–organic frameworks (MIL-53(Al), MIL-120(Al) and HKUST-1(Cu)) to adsorb iodine species (I2 ICH3), which can be released during a severe nuclear accident, is investigated using periodic dispersion density functional theory for the first time. Competitive adsorption in presence water molecules also characterized hydrophilic HKUST-1(Cu). In step, we have found that absolute values interaction energies I2 ICH3 are higher hydrated form HKUST-1(Cu) than dehydrated...

Periodic dispersion-corrected DFT is used to investigate the adsorption of I2 and ICH3 , which may be released during a severe nuclear accident, for three divalent cation (Cu2+ Pb2+ Hg2+ )-exchanged mordenites with an Si/Al ratio 23. Gases such as H2 O, CO, ClCH3 Cl2 present in containment atmosphere can inhibit selective iodine species. To identify most promising adsorbents, systematic study performed all possible cationic sites main channel mordenite structure are considered. For...

Radioactive gaseous ruthenium tetroxide (RuO4) can be released into the environment in case of a severe nuclear accident. Using periodic dispersion corrected density functional theory calculations, we have investigated for first time adsorption behavior RuO4 prototypical porous materials, Metal-Organic Frameworks (MOFs) and zeolites, with aim mitigating releases to outside. For MOFs, screened set six structures (MIL-53(Al), MIL-120(Al), HKUST-1(Cu), UiO-66(Zr), UiO-67(Zr) UiO-68(Zr)), while...

Abstract This paper describes the synthesis of π‐conjugated fluorophores based either on an anil or a benzoxazole scaffold incorporating rigid 2‐(6′‐hydroxy‐5′‐benzofuryl) fragment. Their subsequent coordination to BF 2 motif led highly luminescent B III complexes called boranils HBBO borate complexes, respectively. All new compounds were characterized by NMR spectroscopy, mass spectrometry, and elemental analysis. The study their optical properties in solution revealed two distinct...

The last decade has seen an explosion of the family framework materials and their study, from both experimental computational points view. We propose here a short highlight current state methodologies for modelling at multiple scales, putting together brief review new methods recent endeavours in this area, as well outlining some open challenges field. will detail advances atomistic simulation methods, development material databases growing use machine learning prediction properties. This...

First-principle simulations aimed at accurately reproducing the excited state properties of a large series ladder-type π-conjugated organic molecules containing heteroatoms (Si, S, B, O, and N) have been performed. In particular, time-dependent density functional theory (TD-DFT) calculations relying on several global range-separated hybrid functionals carried out in conjunction with three variations polarizable continuum model (PCM), namely, linear-response (LR), corrected (cLR),...

In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration elastic 13,621 crystals from Materials Project database, including both experimentally synthesized and hypothetical structures. We studied their average (isotropic) behavior, as well anisotropy properties: bulk modulus, shear Young’s Poisson’s ratio, linear compressibility. show that general trends, which hold for isotropic (noncrystalline) materials at macroscopic scale,...

The characterization of the mechanical properties crystalline materials is nowadays considered a routine computational task in DFT calculations. However, its high cost still prevents it from being used high-throughput screening methodologies, where cheaper estimate elastic material required. In this work, we have investigated accuracy force field calculations for prediction properties, and particular directional Poisson’s ratio. We analyze behavior about 600,000 hypothetical zeolitic...

The last decade has seen an explosion of the family framework materials and their study, both from experimental computational point view. We propose here a short highlight current state methodologies for modelling at multiple scales, putting together brief review new methods recent endeavours in this area, as well outlining some open challenges field. will detail advances atomistic simulation methods, development databases, growing use machine learning properties prediction.