Investigating molecular orbitals with submolecular precision on pristine sites and single atomic vacancies of monolayer h-BN
Sign Up to like & getrecommendations! Published in 2020 at "Nano Research"
DOI: 10.1007/s12274-020-2842-5
Abstract: Understanding the influence of adsorption sites to the electronic properties of adsorbed molecules on two-dimensional (2D) ultrathin insulator is of essential importance for future organic-inorganic hybrid nanodevices. Here, the adsorption and electronic states of manganese… read more here.
Keywords: molecular orbitals; investigating molecular; orbitals submolecular; single atomic ... See more keywords
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00142
Abstract: Non-orthogonal localized molecular orbitals (NOLMOs) have been employed as building blocks for the divide-and-conquer (DC) linear scaling method. The NOLMOs are calculated from subsystems and used for constructing the density matrix (DM) of the entire… read more here.
Keywords: divide conquer; localized molecular; linear scaling; approach linear ... See more keywords
Investigation of Ionization Potential in Quantum Dots Using the Stratified Stochastic Enumeration of Molecular Orbitals Method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00329
Abstract: The overarching goal of this work is to investigate the size-dependent characteristics of the ionization potential of PbS and CdS quantum dots. The ionization potentials of quantum dots provide critical information about the energies of… read more here.
Keywords: ionization potential; ionization; quantum dots; energy ... See more keywords
Fragment Localized Molecular Orbitals
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00359
Abstract: We introduce the concept of fragment localized molecular orbitals (FLMOs), which are Hartree–Fock molecular orbitals localized in specific fragments constituting a molecular system. In physical terms, we minimize the local electronic energies of the different… read more here.
Keywords: fragment localized; molecular orbitals; localized molecular;
Enhanced Oxygen Reduction Reaction Performance Using Intermolecular Forces Coupled with More Exposed Molecular Orbitals of Triphenylamine in Co-porphyrin Electrocatalysts.
Sign Up to like & getrecommendations! Published in 2020 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.0c11742
Abstract: Triphenylamine (TPA) has often been used as a building block to construct functional organic materials, yet is rarely employed in oxygen reduction reaction (ORR) due to its strong electron-donating ability. This versatile segment bears a… read more here.
Keywords: molecular orbitals; intermolecular forces; exposed molecular; reduction reaction ... See more keywords
Selective Interactions between Free-Atom-like d-States in Single-Atom Alloy Catalysts and Near-Frontier Molecular Orbitals.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c04234
Abstract: In the limit of dilute alloying-the so-called "single-atom alloy" (SAA) regime-certain bimetallic systems exhibit weak mixing between constituent metal wave functions, resulting in sharp, single-atom-like electronic states localized on the dilute component of the alloy.… read more here.
Keywords: molecular orbitals; alloy; atom like; atom alloy ... See more keywords
Natural molecular orbitals: limits of a Lowdin's conjecture
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1303207
Abstract: ABSTRACT This work examines the frequently accepted conjecture, due to Lowdin, regarding the potential interest of using Natural Orbitals (NOs; eigenfunctions of the mono-electronic density matrix) for the calculation of the correlation energy. These orbitals… read more here.
Keywords: molecular orbitals; limits lowdin; energy; natural molecular ... See more keywords
Magnetic molecular orbitals in MnSi
Sign Up to like & getrecommendations! Published in 2022 at "Science Advances"
DOI: 10.1126/sciadv.add5239
Abstract: A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction… read more here.
Keywords: orbitals mnsi; molecular orbitals; magnetic molecular;
Cluster Magnetism of Ba4NbMn3O12: Localized Electrons or Molecular Orbitals?
Sign Up to like & getrecommendations! Published in 2018 at "JETP Letters"
DOI: 10.1134/s0021364018220071
Abstract: Recently synthesized Ba4NbMn3O12 belong to cluster magnets that are systems with tightly bound groups of magnetic ions, in this case Mn3 trimers. Such magnetic clusters can often be described by molecular orbitals, however strong electron… read more here.
Keywords: molecular orbitals; ba4nbmn3o12 localized; localized electrons; magnetism ba4nbmn3o12 ... See more keywords
TiCoCrFeMn (BCC + C14) High-Entropy Alloy Multiphase Structure Analysis Based on the Theory of Molecular Orbitals
Sign Up to like & getrecommendations! Published in 2021 at "Materials"
DOI: 10.3390/ma14185285
Abstract: High-entropy alloys (HEA) are a group of modern, perspective materials that have been intensively developed in recent years due to their superior properties and potential applications in many fields. The complexity of their chemical composition… read more here.
Keywords: molecular orbitals; alloy; theory; analysis ... See more keywords