Molecular Modeling as the Spark for Active Learning Approaches for Interdisciplinary Biology Teaching

Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions

Synthesis of (+)-Darwinolide, a Biofilm-Penetrating Anti-MRSA Agent

Turning a Methanation Catalyst into a Methanol Producer: In-Co Catalysts for the Direct Hydrogenation of CO2 to Methanol

Hydroflux Synthesis, Chemical and Thermal Instability, Crystal and Magnetic Structures of the Oxoferrate(III, IV) K2−xFe4O7

A Volatile Dialane Complex from Ring-Expansion of an N-Heterocyclic Carbene and its Use in Atomic Layer Deposition of Aluminum Metal Films

Giant Star-Shaped Nitrogen-Doped Nanographenes

Bifluoride Ion Catalyzed Late-Stage SuFEx Trifluoromethylation of Sulfonyl Fluorides and Iminosulfur Oxydifluorides

Convenient Synthesis of the Immunogenic Glycolipid BbGL1

Spectro-mechanical Characterization of Aromaticity and Maturity of Kerogens in Oil Shale at 6 nm Spatial Resolution

New Molecular Scaffolds for Fluorescent Voltage Indicators

Enhanced Stability and Controlled Delivery of MOF Encapsulated Vaccines and Their Immunogenic Response In Vivo

Quantum Mechanical Calculations Suggest That Lignin Polymerization Is Kinetically Controlled

Identifying Structure-Property Relationships through SMILES Syntax Analysis With Self-Attention Mechanism

Cavity Catalysis ‒Accelerating Reactions under Vibrational Strong Coupling‒

Eigencages: Learning a Latent Space of Porous Cage Molecules

A Mucin-Specific Protease Enables Molecular and Functional Analysis of Human Cancer-Associated Mucins

Cisplatin-Triggered Bioorthogonal Decaging of Amide Bonds for Targeted-Drug Activation in vivo

BAR-Based Multi-Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscape

Application of ESMACS Binding Free Energy Protocols to Diverse Datasets: Bromodomain-Containing Protein 4

Label-Free Impedimetric Nanoband Sensor for Detection of Both Bovine Viral Diarrhoea Virus (BVDV) and Antibody (BVDAb) in Serum

Global Transport of Perfluoroalkyl Acids via Sea Spray Aerosol

A Full Additive QM/MM Scheme for the Computation of Molecular Crystals with Extension to Many-Body Expansions

Nicotinamide-Ponatinib, HSN748, a Potent Anti-CML and Anti-AML Compound with Better Kinase Selectivity than Ponatinib

Improved Synthesis of β-Ketoenamine-Linked Covalent Organic Frameworks via Monomer Exchange Reactions

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

N-Heterocyclic carbene-functionalized magic number gold nanoclusters

CuH-Catalyzed Enantioselective Alkylation of Indole Derivatives with Ligand-Controlled Regiodivergence

BAR-based Optimum Adaptive Steered MD for Configurational Sampling

Rose Bengal-Catalyzed Photoredox C-C Triple Bond Oxidative Cleavage via Hydroamination; Direct Synthesis of Oxamates from Amines and Activated Alkynes

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

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

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

Autochemistry: A New Research Paradigm Based on Artificial Intelligence and Big Data

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

Stereoselective Aminoiodination of Activated Alkynes with Organoiodine(III) Reagents and Amines via Multiple-Site Functionalization: Access to Iodinated Enamines and N-Aryl Indoles

Proton Conductivity, Stability and Potential for Polymorphism in Metal-Organic Framework Minerals

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

Direct Carbon Isotope Exchange Through Decarboxylative Carboxylation