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Ultimate control in chemistry

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Publications associées (38)

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A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

The influence of sulfate addition on hydration kinetics and C-S-H morphology of C3S and C3S/C(3)A systems

Karen Scrivener, Franco Alberto Zunino Sommariva

A comprehensive understanding of hydration kinetics, sulfate requirement and phase assemblage of Portland cement is crucial for further optimization of early-age performance, especially when part of cement is replaced by mineral additions in blended cement ...

Pergamon-Elsevier Science Ltd2022

Drops: Controlled crystallization of organic crystals and their use as matrix materials for encapsulation of volatiles

Aysu Ceren Okur

Encapsulation techniques open up new possibilities to control the kinetics and location of the release of active ingredients. Despite the progresses achieved to obtain a better control over the dimensions and composition of the capsules, the encapsulation ...

EPFL2022

Imaging of Chemical Kinetics at the Water–Water Interface in a Free-Flowing Liquid Flat-Jet

Andreas Osterwalder, Bruno Credidio

We present chemical kinetics measurements of the luminol oxidation chemiluminescence (CL) reaction at the interface between two aqueous solutions, using liquid jet technology. Free-flowing liquid microjets are a relatively recent development that have foun ...

2022

Studies of cold chemistry in crossed and merged neutral beams

Silvia Tanteri

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

EPFL2021

Organic Chemistry and Synthesis Rely More and More upon Catalysts

Pierre Vogel

A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published with a new textbook Wiley-VCH, "Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis", with a foreword from the late Roberts H. Grubbs. The book demo ...

MDPI2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Anne-Clémence Corminboeuf, Alberto Fabrizio, Rubén Laplaza Solanas, Sergio Vela Llausi, Simone Gallarati, Puck Elisabeth van Gerwen

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Atomic Level Insights of Non-Noble Metal Catalysts for the Oxygen Evolution Reaction

Lichen Bai

The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

EPFL2021

Low-energy Electron Holography Microscope for Imaging of Single Molecules

Sven Alexander Szilagyi

Structure determination techniques are an essential tool to investigate and understand molecules, especially in biology, where functionality crucially depends on structure. The dominant high-resolution methods, such as transmission electron microscopy and ...

EPFL2022

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction

Eduardo Carrascosa Casado

Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product chann ...

NATURE PORTFOLIO2021

Copper-Phosphonate Lamella Intermediates Control the Shape of Colloidal Copper Nanocrystals

Raffaella Buonsanti, Jan Vávra, Dragos-Constantin Stoian, Valeria Mantella, Petru Pasquale Albertini, James Richard Pankhurst

Understanding the structure and behavior of intermediates in chemical reactions is key to developing greater control over the reaction outcome. This principle is particularly important in the synthesis of metal nanocrystals (NCs), where the reduction, nucl ...

2022

Engaging 1-Alkynyl Triazenes in Transition Metal-Catalyzed and Fluorinative Transformations

Jin Fay Tan

Triazenes have garnered great attention for their anti-cancer properties and versatility in organic chemistry. Recently, a novel synthesis of 1-alkynyl triazenes was reported. This thesis describes the compatibility, reactivity and applications of 1-alkyny ...

EPFL2021

Molecular ordering effects in bulk and at lipid/water nanoscopic interfaces: A story of water, light, and order

Nathan Dupertuis

Water is ubiquitous on Earth, playing a critical role for a plethora of structures, processes and chemical reactions in nature. Its unique physicochemical properties originate mainly from its hydrogen bond network. Despite its recognized importance, many a ...

EPFL2021

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

State-to-state surface scattering of methane studied by bolometric infrared laser tagging detection

Bo-Jung Chen

State-to-state molecule/surface scattering experiments prepare the incident molecules in a specific quantum state and measure the quantum state distribution of the scattered molecules. The comparison of state resolved experiments with theory can serve as s ...

EPFL2022

Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Luciano Barluzzi

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

EPFL2021

Systematic investigations of uranium carbide composites oxidation from micro- to nano-scale: Application to waste disposal

Nhât-Tân Vuong

The production of radioisotope beams at the ISOLDE (Isotope Separator OnLine DEvice) facility at CERN is achieved by irradiating target materials (e.g. uranium carbides and metal foils) with protons. The materials are usually operated at temperatures above ...

EPFL2021

Memory of Motion for Initializing Optimization in Robotics

Teguh Santoso Lembono

Many robotics problems are formulated as optimization problems. However, most optimization solvers in robotics are locally optimal and the performance depends a lot on the initial guess. For challenging problems, the solver will often get stuck at poor loc ...

EPFL2022