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
Paramagnetic Properties of [AnIV(NO3)6]2- Complexes (An = U, Np, Pu) Probed by NMR Spectroscopy and Quantum Chemical Calculations.
Sign Up to like & getrecommendations! Published in 2024 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.4c01694
Abstract: Actinide +IV complexes with six nitrates [AnIV(NO3)6]2- (An = Th, U, Np, and Pu) have been studied by 15N and 17O NMR spectroscopy in solution and first-principles calculations. Magnetic susceptibilities were evaluated experimentally using the… read more here.
Keywords: spectroscopy; aniv no3; molecular orbitals; paramagnetic properties ... 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;
Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton Size.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c01085
Abstract: A fundamental tenet of quantum mechanics is that properties should be independent of representation. In self-consistent field methods such as density functional theory, this manifests as a requirement that properties be invariant with respect to… read more here.
Keywords: expectation values; importance orbital; separation; molecular orbitals ... See more keywords
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
Multireference Theory of Scanning Tunneling Spectroscopy Beyond One-Electron Molecular Orbitals: Can We Image Molecular Orbitals?
Sign Up to like & getrecommendations! Published in 2025 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.5c08166
Abstract: Recent progress in on-surface chemistry has enabled the synthesis of novel polyradical molecules with interesting electronic structure, which are hardly available in solution chemistry. Moreover, the possibility to characterize their electronic structure with scanning tunneling… read more here.
Keywords: spectroscopy; chemistry; one electron; molecular orbitals ... See more keywords
Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer
Sign Up to like & getrecommendations! Published in 2024 at "Scientific Reports"
DOI: 10.1038/s41598-025-04365-x
Abstract: Quantifying correlation and entanglement between molecular orbitals can elucidate the role of quantum effects in strongly correlated reaction processes. However, accurately storing the wavefunction for a classical computation of those quantities can be prohibitive. Here… read more here.
Keywords: entanglement; molecular orbitals; correlation entanglement; entanglement molecular ... 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