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

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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

Chattez avec Graph Search

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

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

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

Organic Chemistry and Synthesis Rely More and More upon Catalysts

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

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

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

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

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

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

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

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

Electronic Transport in Graphene with Aggregated Hydrogen Adatoms

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

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

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