Publications associées à MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation

Publications associées (16)

Surface modification of single-walled carbon nanotubes (SWCNTs) for encapsulation in biomedical sensing applications

Biosensors are increasingly utilized across various fields, including medical applications, food safety, and environmental monitoring. They are particularly important in the following application scenarios including real-time monitoring, long-term monitori ...

EPFL2025

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2022

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu

We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

AMER CHEMICAL SOC2022

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

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

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

Chemical Biology and Drug Discovery Symposium at the LS2 Annual Meeting 2021

Christian Heinis

SWISS CHEMICAL SOC2021

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

Klaus Kern, Uta Schlickum, Ivan Pentegov, Verena Katharina Schendel

Among the prerequisites for the progress of single-molecule-based electronic devices are a better understanding of the electronic properties at the individual molecular level and the development of methods to tune the charge transport through molecular jun ...

Wiley-VCH Verlag GmbH2020

Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye

Eduardo Carrascosa Casado

Photoswitching of a charged azobenzene-stilbene dye is investigated through laser excitation in a tandem ion mobility mass spectrometer. Action spectra associated with E -> Z and Z -> E photoisomerisation of the stilbene group exhibit bands at 685 and 440 ...

Elsevier2020

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Francesco Stellacci, Michele Ceriotti, Sylvie Roke, Halil Ibrahim Okur, Quy Ong Khac, David Mark Wilkins, Zhi Luo, Anna Murello, Filip Kovacik

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

National Academy of Sciences2019

A Single Hydrogen Molecule as an Intensity Chopper in an Electrically Driven Plasmonic Nanocavity

Klaus Kern, Anna Maria Roslawska, Abhishek Grewal, Christoph Grosse, Christopher Chih-Wan Loo Leon

Photon statistics is a powerful tool for characterizing the emission dynamics of nanoscopic systems and their photophysics. Recent advances that combine correlation spectroscopy with scanning tunneling microscopy induced luminescence (STML) have allowed th ...

AMER CHEMICAL SOC2019

Adsorption Free Energy of Single Amino Acids at the Rutile (110)/ Water Interface Studied by Well-Tempered Metadynamics

Paul Bowen, Ulrich Aschauer, Azade Yazdan Yar

Single amino acids are present in blood plasma and are the building blocks of larger organic residues. Their interaction with surfaces is therefore crucial for biomedical applications in contact with blood. In this work, we use well-tempered metadynamics t ...

2018

Electronic Transport in Graphene with Aggregated Hydrogen Adatoms

Oleg Yazyev, Gabriel Albert Autes, Fernando Gargiulo, Naunidh Singh Virk

Hydrogen adatoms and other species covalently bound to graphene act as resonant scattering centers affecting the electronic transport properties and inducing Anderson localization. We show that attractive interactions between adatoms on graphene and their ...

American Physical Society2014

Quantitative Structure-Property Relationships for Thermal Stability and Explosive Properties of Chemicals

Thierry Meyer, Nadia Baati, Annik Nanchen, Francis Stoessel

Handling and storing chemicals in the industrial world require a conscientious hazards assessment and the implementation of appropriate measures to ensure safety for the workers, the company, the environment and the society. Reliable evaluations and predic ...

2013

Elimination of Micropollutants during Post-Treatment of Hospital Wastewater with Powdered Activated Carbon, Ozone, and UV

Urs von Gunten

A pilot-scale hospital wastewater treatment plant consisting of a primary clarifier, membrane bioreactor, and five post-treatment technologies including ozone (O-3), O-3/H2O2, powdered activated carbon (PAC), and low pressure UV light with and without TiO2 ...

American Chemical Society2013

Bonding and Charge Transfer in Metal-Organic Coordination Networks on Au(111) with Strong Acceptor Molecules

Klaus Kern, Sebastian Stepanow

The geometric and electronic structure of two structurally similar metal organic networks grown on the Au(111) surface is investigated by scanning tunnelling microscopy (STM) and spectroscopy (STS) combined with density functional theory (DFT) calculations ...

Amer Chemical Soc2012