Excited State Tracking During the Relaxation of Coordination Compounds

Strong Bases and Weak Anions in Catalytic C–H Insertion Reactions of Vinyl Carbocations

Towards Understanding the Phenytoin-like Antiepileptic Effect of Cannabidiol and Related Phytocannabinoid Metabolites Insights from Molecular Modeling

Evaluation of the IP-EOMCCSD Method for Estimating Experimental Ionization Potentials Using 53 Medium Sized Molecules

Vapor-phase Stabilization of Biomass Pyrolysis Vapors Using Mixed-metal Oxide Catalysts

Effects of Crosslinking Methods on Network Structure and Enzymatic Degradation of Methacrylate-Functionalized Chitosan Hydrogel

Thermal Chemical Vapor Deposition of Epitaxial Rhombohedral Boron Nitride from Trimethylboron and Ammonia

Ferroelectricity and Large Piezoelectric Response of AlN/ScN Superlattice

Enabling the Exploration of Binary Copolymer Property Space with Neural Networks

A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

Apd1 and Aim32 Are Prototypes of Bis-Histidinyl-Coordinated Non-Rieske [2Fe-2S] Proteins

Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

An Exploration Strategy Improves the Diversity of de novo Ligands Using Deep Reinforcement Learning – A Case for the Adenosine A2A Receptor

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 evolution on Pt

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Unexpected Trends in the Hydrophobicity of Fluorinated Amino Acids Reflect Competing Changes in Polarity and Conformation

On the Chemistry and Mobility of Hydrogen in the Interstitial Space of Layered Crystals H-BN, MoS2 and Graphite

Photodissociation Dynamics of the Methylsulfinyl Radical at 248 nm

Efficient Charge Transfer at a Homogeneously Distributed (NH4)2Mo3S13 / WSe2 Heterojunction for Solar Hydrogen Evolution

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

Valence: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

General Cyclopropane Assembly via Enantioselective Redox-Active Carbene Transfer to Aliphatic Olefins

Highly Adjustable 3D Nano-Architectures and Chemistries via Assembled 1D Biological Templates

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