DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes

A Systematic DFT Study of Two Elementary Steps Involving Hydrogen Peroxide and the Hydroxyl Radical in the Fenton Reaction

Catalytic Asymmetric Synthesis of Geminal-Dicarboxylates

DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities

Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations

Ruthenium(II)-Catalyzed Intermolecular Cyclo(co)trimerization of 3-Halopropiolamides with Internal Alkynes

Catalytic Ring Closing Reactions of Gold Compounds Containing Bis(phosphino)ferrocene Ligands

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

Fabrication of Conductive Textile via Chemical Oxidative Polymerization of Aniline on Polyester Cloth

Post-synthetic ligand exchange in zirconium-based metal-organic frameworks: beware of the defects!

Boosting the Performance of Iron-Phthalocyanine as Cathode Electrocatalyst for Alkaline Polymer Fuel Cells Through Edge-Closed Conjugation

Mobilising Ion Mobility Mass Spectrometry in a Synthetic Biology Analytics Workflow

Computational Chemoproteomics to Understand the Role of Selected Psychoactives in Treating Mental Health Indications

Oxidase Catalysis via an Aerobically Generated Dess-Martin Periodinane Analogue

Identification of Key Proteins Involved in Axon Guidance Related Disorders: A Systems Biology Approach

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Palladium(II)-Catalyzed γ-Selective Hydroarylation of Alkenyl Carbonyl Compounds with Arylboronic Acids

Chitin for the Replacement of Fluoropolymers in the Assembly of Electrochemical Devices

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

STK: A Python Toolkit for Supramolecular Assembly

Porous Aluminophosphates as Adsorbents for the Separation of CO2/CH4 and CH4/N2 Mixtures – a Monte Carlo Simulation Study

SERS Comparison from Au, Ag, and Au-Ag Alloys: Insights by the First Principles

Synthesis and Biological Evaluation of the Antimicrobial Natural Product Lipoxazolidinone A

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

Bottom-up Evolution from Disks to High-Genus Polymersomes

An open-access tool for designing drug control into engineered proteins

Initial protein unfolding events revealed by 213 nm UVPD coupled to IM-MS

Palladium and platinum 2,4-cis-amino azetidine and related complexes

On the Dimorphism and the Pressure-Temperature State Diagram of Racemic m-Nisoldipine, a Dihydropyridine Calcium Ion Antagonist

A Photoactivatable α5β1-Specific Integrin Ligand

Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies

Can Gold Nanoparticles Aid Electrophoretic Detection of Sulphur in Biomolecules? Development of Gold-PAGE

Tailoring Metal and Insulator Contributions in Plasmonic Perfect Absorber Metasurfaces

Systematic comparison of Amber and Rosetta energy functions for protein structure evaluation.

Divergent Total Syntheses of Enmein-Type Natural Products: (–)-Enmein, (–)-Isodocarpin and (–)-Sculponin R

Combinatorial Alloying Improves Bismuth Vanadate Photoanodes via Reduced Monoclinic Distortion

Rapid Catalyst Capture Enables Metal-Free Parahydrogen-Based Hyperpolarized Contrast Agents