Browsing by Author Bacskay, George

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Issue DateTitleAuthor(s)Citation
2003An ab initio quantum chemical and kinetic study of the NNH + O reaction potential energy surface: how important is this route to NO in combustion?Bacskay, George; Haworth, Naomi; Mackie, John; Chemistry; Chemistry; ChemistryAn ab initio quantum chemical and kinetic study of the NNH + O reaction potential energy surface: how important is this route to NO in combustion?, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.107,(35),2003,pp 6792-6803
2017Covalent bonding in the hydrogen moleculeBacskay, George; Nordholm, Sture; ChemistryCovalent bonding in the hydrogen molecule, The Journal of Physical Chemistry A, vol.121, 48, 2017,pp 9330-9345
2013Covalent Bonding: The Fundamental Role of the Kinetic EnergyBacskay, George; Nordholm, Sture; ChemistryCovalent Bonding: The Fundamental Role of the Kinetic Energy, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.117, 33, 2013,pp 7946-7958
2017The e3(pi)g state of C2: A pathway to dissociationBacskay, George; Kable, Scott; Krechkivska, Olha; Nauta, Klaas; Schmidt, Timothy W.; Welsh, B.A.; ChemistryThe e3(pi)g state of C2: A pathway to dissociation, Journal of Chemical Physics, vol.147, 2, 2017,pp 024305-1-024305-13
2013Excitation spectra of large jet-cooled polycyclic aromatic hydrocarbon radicals: 9-anthracenylmethyl (C15H11) and 1-pyrenylmethyl (C17H11)Bacskay, George; Nauta, Bauke Klaas; O'Connor, Gerard; Schmidt, Timothy; Troy, Tyler; Woodhouse, Gabrielle; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryExcitation spectra of large jet-cooled polycyclic aromatic hydrocarbon radicals: 9-anthracenylmethyl (C15H11) and 1-pyrenylmethyl (C17H11), The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.117, 50, 2013,pp 13899-13907
2012Excitation spectra of the jet-cooled 4-phenylbenzyl and 4-(4'-methylphenyl)benzyl radicalsBacskay, George; Chalyavi, Nahid; Kable, Scott; Nauta, Bauke Klaas; Schmidt, Timothy; Troy, Tyler; Reid, Scott A; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryExcitation spectra of the jet-cooled 4-phenylbenzyl and 4-(4'-methylphenyl)benzyl radicals, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.116, 44, 2012,pp 10780-10785
2003An experimental and theoretical investigation of the triple fragmentation of CFClBr2 by photolysis near 250 nmBacskay, George; Haworth, Naomi; Kable, Scott; Nauta, Bauke Klaas; Owens, Nathen; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryAn experimental and theoretical investigation of the triple fragmentation of CFClBr2 by photolysis near 250 nm, Chemical Physics Letters, vol.370,(3-4),2003,pp 469-477
2017First observation of the 33(pi)g state of C2: Born-Oppenheimer breakdownBacskay, George; Kable, Scott; Krechkivska, Olha; Nauta, Klaas; Schmidt, Timothy W.; Welsh, B.A.; ChemistryFirst observation of the 33(pi)g state of C2: Born-Oppenheimer breakdown, Journal of Chemical Physics, vol.146, 13, 2017,pp 1-8
2002Heats of formation of phosphorus compounds determined by current methods of computational quantum chemistryBacskay, George; Haworth, Naomi; Chemistry; ChemistryHeats of formation of phosphorus compounds determined by current methods of computational quantum chemistry, Journal of Chemical Physics, vol.N/A,(N/A),2002,pp 11175-11187
2011Hydrogen abstraction by chlorine atom from amino acids: Remarkable influence of polar effects on regioselectivityBacskay, George; Chan, Bun; Easton, Christopher; Ivanic, Sandra; O'Reilly, Robert; Radom, Leo; Taylor, Mark; Chemistry; Chemistry; Science Faculty Admin; Chemistry; Chemistry; Chemistry; ChemistryHydrogen abstraction by chlorine atom from amino acids: Remarkable influence of polar effects on regioselectivity, Journal of the American Chemical Society, vol.133, 41, 2011,pp 16553-16559
2009Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical ProceduresBacskay, George; Ivanic, Sandra; Radom, Leo; Taylor, Mark; Wood, Geoffrey; Easton, Christopher J; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryHydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.113, 43, 2009,pp 11817-11832
2016The ionization energy of C2Bacskay, George; Kable, Scott; Krechkivska, Olha; Nauta, Klaas; Schmidt, Timothy W.; Stanton, John F; Welsh, B.A.; ChemistryThe ionization energy of C2, Journal of Chemical Physics, vol.144, 14, 2016,pp 1-6
2010Is covalent bonding a one-electron phenomenon?  Analysis of a simple potential model of molecular structureBacskay, George; Eek, William; Nordholm, Sture; ChemistryIs covalent bonding a one-electron phenomenon?  Analysis of a simple potential model of molecular structure, Chemical Educator, vol.15, N/A, 2010,pp 42-54
2007Laser-induced fluorescence spectrum of 3-vinyl-1H-indeneBacskay, George; Heazlewood, Brianna; Kable, Scott; Nauta, Bauke Klaas; Schmidt, Timothy; Stamford, Nicholas; Yin, Hongming; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryLaser-induced fluorescence spectrum of 3-vinyl-1H-indene, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.111,(17),2007,pp 3306-3312
2013Line strengths and updated molecular constants for the C(2) Swan systemBacskay, George; Schmidt, Timothy; Bernath, Peter F.; Brooke, James S.A.; Chemistry; ChemistryLine strengths and updated molecular constants for the C(2) Swan system, Journal of Quantitative Spectroscopy and Radiative Transfer, vol.124, N/A, 2013,pp 11-20
2007The mechanism of covalent bonding: Analysis within the Huckel model of electronic structureBacskay, George; Back, Andreas; Nordholm, Sture; ChemistryThe mechanism of covalent bonding: Analysis within the Huckel model of electronic structure, Journal of Chemical Education, vol.84,(7),2007,pp 1201-1203
2014NMR resonance splitting of urea in stretched hydrogels: Proton exchange and 1H/2H isotopologuesBacskay, George; Chapman, Bogdan; Hush, Noel; Kuchel, Philip; Naumann, Christoph; Shishmarev, Dmitry; Hakansson, Par; Chemistry; Molecular Bioscience; Molecular Bioscience; Molecular Bioscience; Molecular Bioscience; Molecular BioscienceNMR resonance splitting of urea in stretched hydrogels: Proton exchange and 1H/2H isotopologues, Journal of Magnetic Resonance, vol.247, Part C, 2014,pp 72-80
2007Oscillator strengths and radiative lifetimes for C2: Swan, Ballik-Ramsay, Phillips, and d 3PIg left arrow c3SIGMAu+ systemsBacskay, George; Kokkin, Damian; Schmidt, Timothy; Chemistry; Chemistry; ChemistryOscillator strengths and radiative lifetimes for C2: Swan, Ballik-Ramsay, Phillips, and d 3PIg left arrow c3SIGMAu+ systems, Journal of Chemical Physics, vol.126,(0),2007,pp 084302-1-084302-11
2007Oscillator strengths of the Mulliken, Swan, Ballik-Ramsay, Phillips, and d3PIg <-- c3SIGMAu+ systems of C2 calculated by MRCI methods utilizing a biorthogonal transformation of CASSCF orbitalsBacskay, George; Schmidt, Timothy; Chemistry; ChemistryOscillator strengths of the Mulliken, Swan, Ballik-Ramsay, Phillips, and d3PIg <-- c3SIGMAu+ systems of C2 calculated by MRCI methods utilizing a biorthogonal transformation of CASSCF orbitals, Journal of Chemical Physics, vol.127,(23),2007,pp 234310-1-234310-4
2005Oxidation of CO by SO2: A theoretical studyBacskay, George; Mackie, John; Chemistry; ChemistryOxidation of CO by SO2: A theoretical study, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.109,(9),2005,pp 2019-2025