A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Zeolites Fit For A Crown: Probing Host-Guest Interactions with Thermogravimetric Methods

Ru Passivated and Ru Doped e-TaN surfaces as Combined Barrier and Liner Material for Copper Interconnects: A First Principles Study

Dienamine-Induced Divinylcyclopropane-Cycloheptadiene Rearrangements

Stacking Tetraurea Macrocycles as Self-Assembled Chloride Receptors in Aqueous Solutions

The Nature of Chemisorbed CO2 in Zeolite A

Selective Inhibition of Histone Deacetylase 10: Hydrogen Bonding to the Gatekeeper Residue is Implicated

ReacNetGen: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

How Much Aromatic Naphthalene and Graphene Are?

Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

Kinetics and Thermodynamics of the Hydroxylation Products in the Photodegradation of the Herbicide Metolachlor

Surface-Induced Dissociation of Noncovalent Protein Complexes in an Extended Mass Range Orbitrap Mass Spectrometer

The Effect of Particle-Size Distribution on the Electrochemical Performance of a Red Phosphorus-Carbon Composite Anode for Sodium-Ion Batteries

Meta-MOFs: Framework Materials with Anomalous Behavior

Polymer Nucleation under High-Driving Force, Long-Chain Conditions: Heat Release and the Separation of Timescales

New Supercoiling Theory and Model of Chromosomal Structures in Eukaryotic Cells

Nickel Supported on Mesoporous Zirconium Oxide by Atomic Layer Deposition: Initial Fixed-Bed Reactor Study

Aminoxyl-Catalyzed Electrochemical Diazidation of Alkenes

Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

Catalyst-Controlled C–H Functionalization of Adamantanes using Selective H-Atom Transfer

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Bifluoride Ion Mediated SuFEx Trifluoromethylation of Sulfonyl Fluorides and Iminosulfur Oxydifluorides

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Design and Application of Cofactor Analogues as Chemical Tools to Probe Lysine Acetyltransferase Ligands Targeting the Catalytic Domain

Epigenetics Recording Varied Environment and Complex Cell Events is an Origin of Cellular Aging

Modelling of framework materials at multiple scales: current practices and open questions

Perception of Chemical Bonds via Machine Learning

Integrated Experimental-Theoretical Approach to Determine Reliable Molecular Reaction Mechanisms on Transition Metal Oxide Surfaces

Design of Boron-Based Peptidomimetics Leads to Potent Inhibitors of Human ClpP and ClpXP

Carbon Dioxide-Mediated C(sp2)–H Arylation of Primary and Secondary Benzylamines

Elucidating CO2 Chemisorption in Diamine-Appended Metal–Organic Frameworks

The importance of ligand-induced backdonation in the stabilization of square planar d10 nickel π-complexes

Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids

H2 Binding, Splitting, and Net Hydrogen Atom Transfer at a Paramagnetic Iron Complex

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Synthesis and Structures of Stable Pt(II) and (IV) Alkylidenes: Evidence for π-Bonding and Relativistic Stabilization

Machine Learning for Organic Cage Property Prediction

Synthesis of High Molecular Weight Chitosan from Chitin by Mechanochemistry and Aging

Dispersion-Controlled Regioselective Acid-Catalyzed Intramolecular Hydroarylation of cis-Methindolylstyrenes to Access Tetrahydrobenzo[cd]indoles