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Jabłoński, Mirosław (2010) Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds. Chemical Physics, 376. 76-83 doi:10.1016/j.chemphys.2010.08.005

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Reference TypeJournal (article/letter/editorial)
TitleFull vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds
JournalChemical Physics
AuthorsJabłoński, MirosławAuthor
Year2010 (November)Volume376
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2010.08.005Search in ResearchGate
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Mindat Ref. ID5962488Long-form Identifiermindat:1:5:5962488:4
GUID0
Full ReferenceJabłoński, Mirosław (2010) Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds. Chemical Physics, 376. 76-83 doi:10.1016/j.chemphys.2010.08.005
Plain TextJabłoński, Mirosław (2010) Full vs. constrain geometry optimization in the open–closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds. Chemical Physics, 376. 76-83 doi:10.1016/j.chemphys.2010.08.005
In(n.d.) Chemical Physics Vol. 376. Elsevier BV

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Jabłoński, Mirosław (2014) Charge-inverted hydrogen bond vs. other interactions possessing a hydridic hydrogen atom. Chemical Physics, 433. 76-84 doi:10.1016/j.chemphys.2014.01.021
Jabłoński, Mirosław (2010) Intramolecular charge-inverted hydrogen bond. Journal of Molecular Structure: THEOCHEM, 948. 21-24 doi:10.1016/j.theochem.2010.02.013
Jabłoński, Mirosław, Sokalski, W. Andrzej (2012) Physical nature of interactions in charge-inverted hydrogen bonds. Chemical Physics Letters, 552. 156-161 doi:10.1016/j.cplett.2012.09.061
Jabłoński, Mirosław (2015) QTAIM-Based Comparison of Agostic Bonds and Intramolecular Charge-Inverted Hydrogen Bonds. The Journal of Physical Chemistry A, 119 (20). 4993-5008 doi:10.1021/acs.jpca.5b02041
Jabłoński, Mirosław (2009) Binding of X–H to the lone-pair vacancy: Charge-inverted hydrogen bond. Chemical Physics Letters, 477. 374-376 doi:10.1016/j.cplett.2009.07.009
Jabłoński, Mirosław (2015) Geometry- and QTAIM-Based Comparison of Intramolecular Charge-Inverted Hydrogen Bonds, M···(H–Si) “Agostic Bond”, and M···(η2-SiH) σ Interactions. The Journal of Physical Chemistry A, 119 (46). 11384-11396 doi:10.1021/acs.jpca.5b07013
Jabłoński, Mirosław, Palusiak, Marcin (2013) The halogenoxygen interaction in 3-halogenopropenal revisited – The dimer model vs. QTAIM indications. Chemical Physics, 415. 207-213 doi:10.1016/j.chemphys.2013.01.009
Jabłoński, Mirosław, Kaczmarek, Anna, Sadlej, Andrzej J. (2006) Estimates of the Energy of Intramolecular Hydrogen Bonds. The Journal of Physical Chemistry A, 110 (37). 10890-10898 doi:10.1021/jp062759o
Jabłoński, Mirosław (2012) Theoretical insight into the nature of the intermolecular charge-inverted hydrogen bond. Computational and Theoretical Chemistry, 998. 39-45 doi:10.1016/j.comptc.2012.05.023
Jabłoński, Mirosław (2016) Comparative study of geometric and QTAIM-based differences between XH⋯Y intramolecular charge-inverted hydrogen bonds, M1⋯(HX) agostic bonds and M2⋯(η2-XH) σ interactions (X=Si, Ge; Y=Al, Ga; M1=Ti, Co; M2=Mn, Fe, Cr). Computational and Theoretical Chemistry, 1096. 54-65 doi:10.1016/j.comptc.2016.09.023
Yourdkhani, Sirous, Jabłoński, Mirosław (2017) Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods. Journal of Computational Chemistry, 38 (11). 773-780 doi:10.1002/jcc.24739
 
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