LAUSR

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides

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1 Published in 2019 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.25538

Abstract: In the present study, we use the ONIOM strategy of Morokuma and coworkers to examine the various CH bond dissociation energies (BDEs) of a small peptide (2ONW) and compare these with values obtained for its… read more here.

Keywords: bond dissociation; dissociation energies; effect; oniom investigation ... See more keywords

Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data

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1 Published in 2022 at "Molecular Informatics"

DOI: 10.1002/minf.202200193

Abstract: Random Forest (RF) QSPR models were developed with a data set of homolytic bond dissociation energies (BDE) previously calculated by B3LYP/6‐311++G(d,p)//DFTB for 2263 sp3C−H covalent bonds. The best set of attributes consisted in 114 descriptors… read more here.

Keywords: dissociation energies; dft; mae kcal; experimental data ... See more keywords

Trends in Bond Dissociation Energies for the Homolytic Cleavage of Successive Molecular Bonds

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1 Published in 2018 at "Journal of Chemical Education"

DOI: 10.1021/acs.jchemed.7b00962

Abstract: The students in our physical chemistry course pointed out an interesting trend in the bond dissociation energies (BDEs) of successive homolytic cleavages of hydrogens from methane and water. Namely, while there is an increase in… read more here.

Keywords: bond dissociation; trends bond; chemistry; dissociation energies ... See more keywords

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works.

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1 Published in 2017 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.6b00971

Abstract: It was recently reported ( J. Chem. Theory Comput. 2015 , 11 , 2036 - 2052 ) that the coupled cluster singles and doubles with perturbative triples method, CCSD(T), should not be used as a… read more here.

Keywords: bond dissociation; dissociation; heats formation; dissociation energies ... See more keywords

Benchmark Density Functional Theory Approach for the Calculation of Bond Dissociation Energies of the M–O2 Bond: A Key Step in Water Splitting Reactions

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2 Published in 2022 at "ACS Omega"

DOI: 10.1021/acsomega.2c01331

Abstract: A very fascinating aspect in quantum chemical research is to determine the accurate and cost-effective methods for the calculation of electronic and structural properties through a benchmark study. The current study focuses on the performance… read more here.

Keywords: theory; functional theory; dissociation energies; bond dissociation ... See more keywords

Study of vibrational spectra and dissociation energies in dihaloacetylenes with equivalent and different halogens: an algebraic approach

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0 Published in 2020 at "Molecular Physics"

DOI: 10.1080/00268976.2020.1836409

Abstract: ABSTRACT Using the U(4) algebraic model, a detailed study on the vibrational spectra of seven dihaloacetylenes, four with equivalent halogens(FCCF, ClCCCl, BrCCBr and ICCI) and three with different halogens(ClCCBr, ClCCI and BrCCI) has been reported… read more here.

Keywords: vibrational spectra; dissociation energies; different halogens; algebraic model ... See more keywords