Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24693
Abstract: The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for… read more here.
Keywords: density functional; functional tight; tight binding; molecular orbital ... See more keywords
Polarization energies in the fragment molecular orbital method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26869
Abstract: Using isolated and polarized states of fragments, a method for computing the polarization energies in density functional theory (DFT) and density‐functional tight‐binding (DFTB) is developed in the framework of the fragment molecular orbital method. For… read more here.
Keywords: orbital method; polarization; fragment molecular; polarization energies ... See more keywords
The effect of solvent on determining highest occupied molecular orbital energies of semiconducting organic molecules: Insight from a combined computational approach
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27065
Abstract: Although cyclic voltammetry (CV) measurements in solution have been widely used to determine the highest occupied molecular orbital energy (EHOMO) of semiconducting organic molecules, an understanding of the experimentally observed discrepancies due to the solvent… read more here.
Keywords: semiconducting organic; solvent; highest occupied; organic molecules ... See more keywords
Kenichi Fukui, Frontier Molecular Orbital Theory, and the Woodward-Hoffmann Rules. Part II. A Sleeping Beauty in Chemistry†.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical record"
DOI: 10.1002/tcr.202100300
Abstract: In 1964, Kenichi Fukui published a chapter in a book honoring the career of Robert S. Mulliken. While most of that chapter is a review of Fukui's previously published research dealing with frontier molecular orbital… read more here.
Keywords: chemistry; kenichi fukui; molecular orbital; woodward hoffmann ... See more keywords
Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Sign Up to like & getrecommendations! Published in 2018 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-7465-8_8
Abstract: The understanding of binding interactions between any protein and a small molecule plays a key role in the rationalization of affinity and selectivity. It is essential for an efficient structure-based drug design (SBDD) process. FMO… read more here.
Keywords: exploring gpcr; method; fmo; molecular orbital ... See more keywords
Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus kinase – inhibitor complex
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137883
Abstract: Abstract Inter-Fragment Interaction Energies (IFIEs) obtained by Fragment Molecular Orbital (FMO) method can quantitatively measure the effective interactions between ligand and residues in protein, which are therefore useful for drug discovery. However, it has not… read more here.
Keywords: machine learning; fragment interaction; inter fragment; molecular orbital ... See more keywords
Multiple scattering approach to photoemission from the highest occupied molecular orbital of pentacene
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electron Spectroscopy and Related Phenomena"
DOI: 10.1016/j.elspec.2017.04.002
Abstract: Abstract Angle resolved photoemission spectroscopy (ARPES) gives detailed information about the surface electronic structures and oriented molecules. In the so-called orbital tomography method, the ARPES intensity is obtained by a simple Fourier transform of the… read more here.
Keywords: scattering approach; spectroscopy; multiple scattering; molecular orbital ... See more keywords
Study on the molecular orbital energies of ruby under pressure
Sign Up to like & getrecommendations! Published in 2020 at "Optical Materials"
DOI: 10.1016/j.optmat.2020.110375
Abstract: Abstract We calculated the molecular orbital (MO) energies of α-Al2O3: Cr3+ (ruby) under pressure non-empirically based on one-electron calculations. The pressure was applied to the samples from ca. 0–110 GPa. Two different approaches to estimate the… read more here.
Keywords: molecular orbital; energies ruby; study molecular; ruby pressure ... See more keywords
Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular Orbital Model.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.2c00343
Abstract: ConspectusThis Account describes our quest to understand and predict organic reactivity, a principal goal of physical and theoretical organic chemistry. The focus is on the development and testing of models for the prediction of cycloaddition… read more here.
Keywords: frontier molecular; reactivity; molecular orbital; model ... See more keywords
Enhanced Oxidation of Tetracycline by Permanganate via the Alkali-Induced Alteration of the Highest Occupied Molecular Orbital and the Electrostatic Potential
Sign Up to like & getrecommendations! Published in 2017 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.7b00288
Abstract: The reaction between tetracycline and alkaline permanganate was investigated by combining experimental and computational methods. The kinetics was initially studied using a stopped-flow technique and was found to be first-order in tetracycline and permanganate. The… read more here.
Keywords: highest occupied; occupied molecular; permanganate; molecular orbital ... See more keywords
High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00273
Abstract: Here, we have constructed neural network-based models that predict atomic partial charges with high accuracy at low computational cost. The models were trained by high-quality data acquired by quantum mechanics calculations using the fragment molecular… read more here.
Keywords: using fragment; high precision; charge; molecular orbital ... See more keywords