Publications related to Quantitative structure–activity relationship

This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Pergamon-Elsevier Science Ltd2024

Lewis acid catalyzed [4+2] annulation of bicyclobutanes with dienol ethers for the synthesis of bicyclo[4.1.1]octanes

Jérôme Waser, Stefano Nicolai

Bicyclic carbocycles containing a high fraction of Csp3 have become highly attractive synthetic targets because of the multiple applications they have found in medicinal chemistry. The formal cycloaddition of bicyclobutanes (BCBs) with two- or three-atom p ...

Royal Soc Chemistry2024

Artificial intelligence for natural product drug discovery

Philippe Schwaller, Michael Alexander Skinnider, Florian Huber, Albert Hofstetter

Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have led to e ...

Berlin2023

In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello

The determination of intracellular drug concentrations can provide a better understanding of the drug function and efficacy. Ideally, this should be performed nondestructively, with no modification of either the drug or the target, and with the capability ...

AMER CHEMICAL SOC2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Rubén Laplaza Solanas, Puck Elisabeth van Gerwen, Alberto Fabrizio, Sergio Vela Llausi, Simone Gallarati

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

Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Oleg Yazyev, Ravi Yadav

The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body quantum chemistry methods and exact diagonalization tec ...

AMER PHYSICAL SOC2022

Random conical tilt reconstruction without particle picking in cryo-electron microscopy

Nicolas Boumal

A method is proposed to reconstruct the 3D molecular structure from micrographs collected at just one sample tilt angle in the random conical tilt scheme in cryo-electron microscopy. The method uses autocorrelation analysis on the micrographs to estimate f ...

INT UNION CRYSTALLOGRAPHY2022

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fi ...

AMER PHYSICAL SOC2021

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...

AMER PHYSICAL SOC2021

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Quantitative structure–activity relationship

Oxidation processes and me

Lewis acid catalyzed [4+2] annulation of bicyclobutanes with dienol ethers for the synthesis of bicyclo[4.1.1]octanes

Artificial intelligence for natural product drug discovery

In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Electronic transport in graphene nanoribbon junctions

Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Random conical tilt reconstruction without particle picking in cryo-electron microscopy

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Graph Chatbot

Chat with Graph Search

Artificial intelligence for natural product drug discovery

Lewis acid catalyzed [4+2] annulation of bicyclobutanes with dienol ethers for the synthesis of bicyclo[4.1.1]octanes

Oxidation processes and me

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

Electronic transport in graphene nanoribbon junctions

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Random conical tilt reconstruction without particle picking in cryo-electron microscopy

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations