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A comprehensive mechanistic investigation of sustainable carbene N-H insertion catalyzed by engineered His-ligated heme proteins.
Catal Sci Technol
January 2025
Department of Chemistry and Chemical Biology, Stevens Institute of Technology 1 Castle Point Terrace Hoboken NJ 07030 USA
Engineered heme proteins possess excellent biocatalytic carbene N-H insertion abilities for sustainable synthesis, and most of them have His as the Fe axial ligand. However, information on the basic reaction mechanisms is limited, and ground states of heme carbenes involved in the prior computational mechanistic studies are under debate. A comprehensive quantum chemical reaction pathway study was performed for the heme model with a His analogue as the axial ligand and carbene from the widely used precursor ethyl diazoacetate with aniline as the substrate.
View Article and Find Full Text PDFLarge exciton binding energy in a bulk van der Waals magnet from quasi-1D electronic localization.
Nat Commun
January 2025
Department of Physics, University of Michigan, Ann Arbor, MI, USA.
Excitons, bound electron-hole pairs, influence the optical properties in strongly interacting solid-state systems and are typically most stable and pronounced in monolayer materials. Bulk systems with large exciton binding energies, on the other hand, are rare and the mechanisms driving their stability are still relatively unexplored. Here, we report an exceptionally large exciton binding energy in single crystals of the bulk van der Waals antiferromagnet CrSBr.
View Article and Find Full Text PDFAcceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods.
J Chem Theory Comput
January 2025
School of Computing and Information Technology, The University of Melbourne, Melbourne, Victoria 3052, Australia.
In Self-Consistent Field (SCF) calculations, the choice of initial guess plays a key role in determining the time-to-solution by influencing the number of iterations required for convergence. However, focusing solely on reducing iterations may overlook the computational cost associated with improving the accuracy of initial guesses. This study critically evaluates the effectiveness of two initial guess methods─basis set projection (BSP) and many-body expansion (MBE) on Hartree-Fock and hybrid Density Functional Theory (B3LYP and MN15) methods.
View Article and Find Full Text PDFInterstellar spectroscopic detection of HC(S)NC and DC(S)NC.
J Chem Phys
January 2025
Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6243, USA.
The detection of HC(S)CN in TMC-1 suggests that HC(S)NC may also exist. To aid in its possible detection, HC(S)NC and its deuterated isotopologue DC(S)NC were investigated via high-level ab initio methods, specifically CCSD(T) and CCSD(T)-F12. By utilizing multidimensional potential energy surfaces derived from explicitly correlated coupled-cluster calculations, we analyzed their geometrical parameters, vibrational frequencies, rotational constants, and a comprehensive set of spectroscopic constants generated via the vibrational second-order perturbation theory, vibrational self-consistent field, and vibrational configuration interaction theory(VCI) approaches.
View Article and Find Full Text PDFMachine learning Hubbard parameters with equivariant neural networks.
NPJ Comput Mater
January 2025
Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Density-functional theory with extended Hubbard functionals (DFT + + ) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction errors inherent to semi-local functionals which are particularly pronounced in systems with partially-filled d and f electronic states. However, achieving accuracy in this approach hinges upon the accurate determination of the on-site and inter-site Hubbard parameters.
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