Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26068
Abstract: This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties derived from wave function analysis. A total of 42 HB… read more here.
Keywords: hbs; theory; symmetry adapted; kcal mol ... See more keywords
Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00387
Abstract: ConspectusAlthough sometimes derided as "weak" interactions, non-covalent forces play a critical role in ligand binding and crystal packing and in determining the conformational landscape of flexible molecules. Symmetry-adapted perturbation theory (SAPT) provides a framework for… read more here.
Keywords: theory; symmetry adapted; perturbation theory; dispersion ... See more keywords
Symmetry-Adapted Synthesis of Dicopper Oxidases with Divergent Dioxygen Reactivity.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01898
Abstract: Artificial metalloenzymes have fed our understanding of how inorganic reactivities emerge, evolve, and diversify in protein environments. Herein, we created dinuclear copper oxidases by genetically encoding a metal-ligating unnatural amino acid (bpy-Ala) per protomer in… read more here.
Keywords: dioxygen; synthesis dicopper; dicopper; symmetry ... See more keywords
Symmetry-Adapted Restraints for Binding Free Energy Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01235
Abstract: Binding free energy calculations rely critically on a precise definition of the bound state and well-designed ligand restraints to ensure that binding free energy calculations converge rapidly and yield estimates of well-defined thermodynamic quantities. The… read more here.
Keywords: binding free; energy calculations; energy; free energy ... See more keywords
Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01302
Abstract: Hybrid or "extended" symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT's treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent… read more here.
Keywords: basis set; theory; extended symmetry; basis ... See more keywords
Symmetry-adapted variational quantum eigensolver
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review A"
DOI: 10.1103/physreva.101.052340
Abstract: We propose a scheme to restore spatial symmetry of Hamiltonian in the variational-quantum-eigensolver (VQE) algorithm for which the quantum circuit structures used usually break the Hamiltonian symmetry. The symmetry-adapted VQE scheme introduced here simply applies… read more here.
Keywords: scheme; symmetry adapted; quantum eigensolver; symmetry ... See more keywords
Ab initio construction of symmetry-adapted k·p Hamiltonians for the electronic structure of semiconductors
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.102.085121
Abstract: While $\mathbf{k}\ifmmode\cdot\else\textperiodcentered\fi{}\mathbf{p}$ Hamiltonians are frequently used for the description of electronic states in quantum nanostructures, a method is lacking to obtain them in their symmetrized form directly from ab initio band structure calculations of bulk… read more here.
Keywords: symmetry adapted; cdot else; structure; else textperiodcentered ... See more keywords
Symmetry-adapted modeling for molecules and crystals
Sign Up to like & getrecommendations! Published in 2023 at "Physical Review B"
DOI: 10.1103/physrevb.107.195118
Abstract: We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the complete symmetry-adapted multipole basis set… read more here.
Keywords: adapted modeling; modeling molecules; symmetry; symmetry adapted ... See more keywords