Found 15745 results, showing the newest relevant preprints. Sort by relevancy only.Update me on new preprints

Bidentate Chiral Bis(imidazolium)-Based Halogen Bond Donors: Synthesis and First Applications in Enantioselective Recognition and Catalysis

This represents the first case in which asymmetric induction was realized with a pure halogen bond donor lacking any additionally active functional groups. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

Mechanosynthesis of Noels-type NHC-Ruthenium Complexes and Applications in ROMP

Evaluation of the complexes in the Ring-Opening Metathesis Polymerization of norbornene in different solvent, including non-toxic ones, showed a high catalytic activity for one of them, comparable to the one of Noels catalyst. Expand abstract.
18314 days ago
7/10 relevant
chemRxiv

SEA Ligation Is Accelerated at Mildly Acidic pH. Application to the Formation of Difficult Peptide Junctions

The protocols describe the formation of a valyl-cysteinyl peptide bond between two model peptides. Expand abstract.
18314 days ago
7/10 relevant
chemRxiv

Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

Artifacts affecting the quality of electronic structure calculations such as spin contamination are also discussed. Expand abstract.
18314 days ago
7/10 relevant
chemRxiv

Enantioselective Synthesis of Cyclopropanone Equivalents and Application to the Synthesis of β-Lactams

The utility of these cyclopropanone surrogates is demonstrated in a mild and stereospecific formal [3+1] cycloaddition with simple hydroxylamines acting here as nitrene equivalents, leading to the efficient formation of chiral β-lactam derivatives. Expand abstract.
18314 days ago
7/10 relevant
chemRxiv

Imine as a Linchpin Approach for Distal C(sp2)–H Functionalization

Despite the widespread applications of C–H functionalization, controlling site selectivity remains a significant challenge. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

Active Learning of Many-Body Configuration Space: Application to the Cs+–water MB-nrg Potential Energy Function as a Case Study

Taking the Cs+–water system as a case study, we demonstrate that the application of our AL framework results in significantly smaller training sets than previously used in the development of the original MB-nrg PEF, without loss of accuracy. Expand abstract.
18314 days ago
8/10 relevant
chemRxiv

Phendione-Transition Metal Complexes with Bipolar Redox for Lithium Batteries

1,10-Phenanthroline-5,6-dione (Phendione) - based transition metal complexes are known for their use in pharmacological and catalysis applications. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

Ruthenium Complexes for 1- and 2-Photon Photodynamic Therapy: From In Silico Prediction to In Vivo Applications

However, these compounds generally lack significant absorption in the biological spectral window, limiting their application to treat deep-seated or large tumors. Expand abstract.
18314 days ago
5/10 relevant
chemRxiv

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

We show that our results can provide new insights into previous theoretical and experimental findings by using a fully force field-based and GPUaccelerated approach, which allows the simulations to be executed with high computational performance. Expand abstract.
18314 days ago
7/10 relevant
chemRxiv