Mechanistic details of amino acid catalyzed two-component Mannich reaction: experimental study backed by density functional calculations
Sign Up to like & getrecommendations! Published in 2019 at "Amino Acids"
DOI: 10.1007/s00726-019-02798-z
Abstract: The role of pH-dependent ionic structures of l-amino acids in catalysis has been investigated for the two-component Mannich reactions between dimethyl malonate (DMM)/ethyl acetoacetate (EAA) and imines. As catalysts, l-amino acids performed well, even better… read more here.
Keywords: density functional; amino acids; amino acid; functional calculations ... See more keywords
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00960
Abstract: We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the localized resolution… read more here.
Keywords: implementation; functional calculations; efficient hybrid; calculations large ... See more keywords
System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c01263
Abstract: For fast density functional calculations, a suitable basis that can accurately represent the orbitals within a reasonable number of dimensions is essential. Here, we propose a new type of basis constructed from Tucker decomposition of… read more here.
Keywords: basis; tucker decomposition; functional calculations; density functional ... See more keywords
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00183
Abstract: Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To reach the best accuracy… read more here.
Keywords: density; meta gga; basis; functional calculations ... See more keywords
Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01127
Abstract: Density functional theory (DFT) is the method of choice for predicting structures and reaction energies of molecular systems. However, it remains a daunting task to systematically improve the accuracy of an approximate density functional. The… read more here.
Keywords: density functional; many pair; functional calculations; calculations molecules ... See more keywords
Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1−xO
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra00362b
Abstract: MxZn1−xO ternary alloy formations were explored through the application of the SQS method and hybrid density functional calculations. read more here.
Keywords: hybrid functional; functional calculations; mxzn1; calculations electronic ... See more keywords
Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Applied Physics"
DOI: 10.1063/1.5086799
Abstract: Most transparent conducting oxides (TCOs) exhibit n-type conductivity and are difficult to dope into p-type. Therefore, the development of efficient p-type TCOs is challenging. ZnRh2O4 spinel has been recognized as a potential p-type TCOs. However,… read more here.
Keywords: density functional; znrh2o4 spinel; functional calculations; native defects ... See more keywords