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ChemRxiv: Preprint-Publikationen

Léa Vilcocq · Nicolas Chaussard et al.

Potential of catalytic oxidation of Kraft black liquor for the production of biosourced compounds

Wojciech Dzwolak · Mateusz Fortunka et al.

Self-assembly of insulin-derived chimeric peptides into two-component amyloid fibrils: the role of Coulombic interactions

Jun-Hyeong Kim · Dongju Kim et al.

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Anuj Kumar Ray · Ankan Paul

Inept N2 Activation of Tri-Nuclear Nickel Complex with Labile Sulfur Ligands Facilitates Selective N2H4 Formation in Electrocatalytic Conversion of N2

Nadia Leonard · Hien Nguyen et al.

Charge and Solvent Effects on the Redox Behavior of Vanadyl Salen-Crown Complexes

Daniel Priebbenow · Liselle Atkin

The Indenyl Effect: Accelerated C-H Amidation of Arenes via Weakly-Coordinating Group Directed Nitrene Transfer Catalysis

Stacy Copp · Anna Gonzalez-Rosell et al.

Chloride ligands on DNA-stabilized silver nanoclusters

Andrei Loas · Satish Gandhesiri et al.

Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display

Xu Chen · Pinyuan Li et al.

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

Chia-Wei Hsu · Terra Williams et al.

Recent Advancements and Trends in 3D Printing for Biomedical Applications

Gihan Panapitiya · Emily Saldanha

Outlier-Based Domain of Applicability Identification for Materials Property Prediction Models

Shoichi Ishida · Michio Katouda et al.

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Sterling Baird · Jason R. Hall et al.

Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces

Pierre-Edouard Danjou · Amaury Kasprowiak et al.

Revisiting -dicyanovinyl substituted calix[4]pyrrole : toward the chemodosimetric detection of hydrazine in solution

Klavs F. Jensen · Christian P. Haas et al.

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

Xiaowu Wang · Minmin Shi et al.

Controllable Synthesis of Heterofunctionalized Polyethers via an Intramolecular Phosphonium Bisborane Lewis Pair Catalysed Immortal Ring Opening Polymerization

V. Faye McNeill · Han Huynh

The Potential Environmental and Climate Impacts of Stratospheric Aerosol Injection: A Review

Syam Andra · Ravikumar Jagani et al.

Surfactant co-formulants in glyphosate-based herbicides: Detection and quantification in human urine

Michael Booth · Giacomo Mazzotti et al.

Precise, orthogonal remote-control of cell-free systems using photocaged nucleic acids

Mitra Ashouri · Rohoullah Firouzi

Virtual Screening and binding mode analysis of selected FDA approved drugs against PLpro target: An effort to identify therapeutics to combat COVID-19

Chunlin Xu · Dong Wang

Molecular Descriptor and Criterion for Efficient N-Doping of Organic Semiconductors

Brian Long · Maria Beltran-Leiva et al.

Altering the Spectroscopy, Electronic Structure, and Bonding of Organometallic Curium(III) Upon Coordination of 4,4-bipyridine

Olivier Sandre · Stéphane Mornet et al.

Optimal sizes of iron oxide nanoflowers for magnetic hyperthermia depend on the alternating magnetic field conditions

Julien Michel · Adele Hardie et al.

Deconstructing Allostery: Computational Assessment of the Binding Determinants of Allosteric PTP1B Modulators

Jayashree Nagesh · Aritrajit Gupta et al.

Synthesis and characterization of J and H aggregate-forming carbazole-based diketopyrrolopyrrole materials

Xiaohong Zhang · Kai Wang et al.

Intermolecular pi-pi-packing-induced thermally activated delayed fluorescence: a novel pathway toward luminescence efficiency of nearly 100%

Jonathan Quinson · Olivia Aalling-Frederiksen et al.

Surfactant-free colloidal syntheses of gold-based nanomaterials in alkaline water and mono-alcohol mixtures

Albert Thie · Maximillian F.S.J. Menger et al.

HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks

Pengfei Huo · Deping Hu

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Leandro Henríquez

A Simple Topology-based Model for Predicting Activation Barriers of Chemical Reactions at 0 K

Brandi Cossairt · Florence Dou et al.

Effect of a redox-mediating ligand shell on photocatalysis by CdS quantum dots

Sarah Wengryniuk · Bill Motsch et al.

I(III)-Mediated Arene C-H Amination using (Hetero)Aryl Nucleophiles

Amanda Kurian · Asanka Gurukandure et al.

Thermofluorimetric Analysis (TFA) using Probes with Flexible Spacers: Application to Direct Antibody Sensing and to Antibody-Oligonucleotide (AbO) Conjugate Valency Monitoring

Masakazu Sekijima · Nobuaki Yasuo et al.

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Dmitry Matyushov · Taylor Colburn

Trapping proteins on nanopores by dielectrophoresis

Szilárd Varga · Tibor Soós et al.

Syntheses and structural plasticity of kratom pseudoindoxyl metabolites

Andrew Heard · Samuel Clark et al.

A Double-Walled Tetrahedron with AgI4 Vertices Binds Different Guests in Distinct Sites

Daipayan Sarkar · Lintao Bu et al.

Diffusion in Intact Secondary Cell WallModels of Plants at Different Equilibrium Moisture Content

Janet Morrow · MD Saiful I Chowdhury et al.

Encapsulated or amphiphilic liposomal Fe(III) coordination complexes for MRI studies of tumor uptake and clearance

Tongtai Ji · Daxian Cao et al.

Nondestructively Visualizing and Understanding "Soft Short" and Li Creeping in All-solid-state Lithium-Metal Batteries

Artur Mardyukov · Weiyu Qian et al.

Triplet Phenylarsinidene and Its Oxidation to Dioxophenylarsine

Piotr Pander · Larissa Gomes Franca et al.

Electroluminescence of tetradentate Pt(II) complexes: O^N^N^O versus C^N^N^O coordination

Pierre-Antoine Bouit · Thitiporn Sangchai et al.

Intrinsically switchable electroactive fluorophores based on lambda-5-phosphinine dimers

Matteo Manica · Teodoro Laino et al.

Language models can identify enzymatic active sites in protein sequences

Darren Willcox · Laura Grose

Olefin Hydroboration catalyzed by an iron-borane complex

Khoa Huynh · Karen Feilberg et al.

Selective profiling of carboxylic acid in crude oil by halogen-labeling combined with liquid chromatography and high-resolution mass spectrometry