First Principles Determination of Electronic Excitations Induced by Charged Particles

The Influence of Residence Time Distribution on Continuous Flow Polymerization

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Rapid, Refined, and Robust Method for Expression, Purification, and Characterization of Recombinant Human Amyloid-beta M1-42

Structure, anion, and solvent effects on cation response in ESI-MS

Elucidating the Multiple Roles of Hydration in Protein-Ligand Binding via Layerwise Relevance Propagation and Big Data Analytics

Incorporating Elements of Green and Sustainable Chemistry in General Chemistry via Systems Thinking

From Inhibition to Degradation: Targeting the Anti-apoptotic Protein Myeloid Cell Leukemia 1(MCL1)

Synthesis, Characterization, and Post-Synthetic Modification of a Micro/Mesoporous Zirconium-Tricarboxylate Metal-Organic Framework: Towards the Addition of Acid Active Sites

PubChem and ChEMBL Beyond Lipinski

Quantum Mechanical Calculations Suggest That Lignin Polymerization Is Kinetically Controlled

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

Ab Initio Molecular Dynamics Simulations of the Ferroelectric-Paraelectric Phase Transition in Sodium Nitrite

Uncatalysed Oxidative C‒H Amination of 9,10-Dihydro-9-Heteroanthracenes: A Mechanistic Study

Temperature-Dependent Electronic Structure of Bixbyite α-Mn2O3 and the Importance of a Subtle Structural Change on Oxygen Electrocatalysis

Plasmonic Nanocavities Enable Self-Induced Electrostatic Catalysis

Two-Dimensional Near-Infrared and Shortwave Infrared Molecular Aggregates: Taking Kasha’s Model to the Next Dimension

The Clinically Used Iron Chelator Deferasirox is an Inhibitor of Epigenetic JumonjiC Domain-Containing Histone Demethylases

A programmable chemical computer with memory and pattern recognition

Exploring the stochasticity of chemical processes in an automated robotic crystallization platform to generate random numbers

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

Emergence of Function and Selection from Recursively Programmed Polymerisation Reactions in Mineral Environments

Taming Combinatorial Explosion of the Formose Reaction via Recursion within Mineral Environments

Local Structure and Orientational Ordering in Liquid Bromoform

Genetically Tunable Enzymatic C‒H Amidation for Lactam Synthesis

Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase

Fully Nonlocal Functionals Along the Adiabatic Connection of Density Functional Theory

Development of Charge-Augmented Three-Point Water Model (CAIPi3P) for Accurate Simulations of Intrinsically Disordered Proteins

A Stable, Non-corrosive Perfluorinated Pinacolatoborate Mg Electrolyte for Rechargeable Mg Batteries

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Predicting the Strength of Stacking Interactions Between Heterocycles and Aromatic Amino Acid Side Chains

Bayesian Optimization for Conformer Generation

Advancing the Reactivity and Selectivity in Covalent and Coordination Mechanochemistry by Thermally-Controlled Milling

Experimental and Theoretical Evidence for Nitrogen–Fluorine Halogen Bonding in Silver-Initiated Radical Fluorinations

Cosolvent Analysis Toolkit (CAT): A Robust Hotspot Identification Platform for Cosolvent Simulations of Proteins to Expand the Druggable Proteome

Click, Zoom, Explore: Interactive 3D (i-3D) Figures in Standard Manuscript PDFs

Long-Range Entropic Effects on Protein Intrinsically Disordered Regions

Interaction of Neutral Donors with Methylaluminoxane