Study of the Similarity Between Molecules Through the Comparison of Thermo-chemical Properties

Ferroic Multipolar Order and Disorder in Cyanoelpasolite Molecular Perovskites

High-Pressure Behaviour of Prussian Blue Analogues: Interplay of Hydration, Jahn-Teller Distortions and Vacancies

Higher Protonation States of Vanadium Chloroperoxidase: A QM/MM Study with an Atom-in-Molecules Analysis

Syntheses of Colloidal F:In2O3 Cubes: Fluorine-Induced Faceting and Infrared Plasmonic Response

Mechanistic Study and Development of Catalytic Reactions of Sm(II)

Model Reduction in Chemical Systems- an Alternative Method Applying Discrete Approximation

Isodesmic C-H Borylation: Perspectives and Proof of Concept of Transfer Borylation Catalysis

GFN2-xTB - an Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Illuminating the Secrets of Crystals - Microcrystal Electron Diffraction in Structural Biology

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

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

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