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Results for 'David A. Hrovat'
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Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler
Publication Year: 1995
DOI: https://doi.org/10.1021/ja00130a012
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Authors:
Shu Fang
Ming-Shi Lee
David A. Hrovat
Weston Thatcher Borden
Transient Spectroscopy of a Derivative of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diylA Persistent Localized Singlet 1,3-Diradical
Publication Year: 1998
DOI: https://doi.org/10.1021/ja972977i
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Authors:
Waldemar Adam
Weston Thatcher Borden
Clemens Burda
Heather Foster
Thomas Heidenfelder
Markus Heubes
David A. Hrovat
Fumio Kita
Scott B. Lewis
Dieter Scheutzow
Jakob Wirz
Ab initio calculations on m-quinone. The ground state is a triplet
Publication Year: 1992
DOI: https://doi.org/10.1021/ja00045a031
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Authors:
Raymond C. Fort
Stephen J. Getty
David A. Hrovat
Paul M. Lahti
Weston Thatcher Borden
Proton Affinities of Free Radicals Measured by the Kinetic Method
Publication Year: 1994
DOI: https://doi.org/10.1021/ja00090a038
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Authors:
Steven H. Hoke
Sheng Sheng Yang
R. Graham Cooks
David A. Hrovat
Weston Thatcher Borden
Ab Initio Calculations on the Stereomutation of 1,1-Difluorocyclopropane. Prediction of a Substantial Preference for Coupled Disrotation of the Methylene Groups
Publication Year: 1994
DOI: https://doi.org/10.1021/ja00083a041
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Authors:
Stephen J. Getty
David A. Hrovat
Weston Thatcher Borden
Solvent Effects on the Ring Opening of Cyclopropanones to Oxyallyls: A Combined ab Initio and Monte Carlo Study
Publication Year: 1994
DOI: https://doi.org/10.1021/ja00087a040
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Authors:
Dongchul Lim
David A. Hrovat
Weston Thatcher Borden
William L. Jorgensen
Explicitly correlated benchmark calculations on C<sub>8</sub>H<sub>8</sub> isomer energy separations: how accurate are DFT, double-hybrid, and composite <i>ab initio</i> procedures?
Publication Year: 2012
DOI: https://doi.org/10.1080/00268976.2012.698316
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Authors:
Amir Karton
Jan M. L. Martin
Ab initio calculations on the ring opening of cyclopropane radical cation. Trimethylene radical cation is not a stable intermediate
Publication Year: 1988
DOI: https://doi.org/10.1021/ja00219a011
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Authors:
Ping Du
David A. Hrovat
Weston Thatcher Borden
Bond alternation and unpaired spin distributions in the radical anions of cyclooctatetraene and monosubstituted derivatives. An ab initio study
Publication Year: 1991
DOI: https://doi.org/10.1021/ja00012a019
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Authors:
James H. Hammons
David A. Hrovat
Weston Thatcher Borden
Ab Initio Calculations of the Potential Surfaces for the Lowest Singlet and Triplet States of 2,2-Difluorocyclopentane-1,3-diyl. The singlet Diradical Lies Below the Triplet
Publication Year: 1994
DOI: https://doi.org/10.1021/ja00091a054
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Authors:
Jing Dong Xu
David A. Hrovat
Weston Thatcher Borden
Ab initio calculations of the singlet-triplet energy separation in 3,4-dimethylenefuran and related diradicals
Publication Year: 1986
DOI: https://doi.org/10.1021/ja00285a034
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Authors:
Ping Du
David A. Hrovat
Weston Thatcher Borden
Steady-state and laser photolysis studies of substituted 2H-azirines. Spectroscopy, absolute rates, and Arrhenius behavior for the reaction of nitrile ylides with electron deficient olefins
Publication Year: 1984
DOI: https://doi.org/10.1021/jo00191a025
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Authors:
Albert Padwa
Robert J. Rosenthal
William Dent
Pedro Filho
Nicholas J. Turro
David A. Hrovat
Ian R. Gould
Generation and chemical trapping of a bis(ethano) derivative of tricyclo[3.3.0.03,7]oct-1(5)-ene. The consummate member of a series of pyramidalized alkenes
Publication Year: 1992
DOI: https://doi.org/10.1021/ja00028a062
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Authors:
Bruce M. Branan
Leo A. Paquette
David A. Hrovat
Weston Thatcher Borden
Synthesis and spectroscopy of tricyclo[3.3.3.03,7]undec-3(7)-ene: confirmation of computational predictions regarding the effects of pyramidalization on alkene ionization energies and electron affinities
Publication Year: 1993
DOI: https://doi.org/10.1021/ja00062a074
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Authors:
Joseph M. Smith
David A. Hrovat
Weston Thatcher Borden
Michael Allan
Knut R. Asmis
Christophe Bulliard
Edwin Haselbach
U. Meier
Ab initio calculations of the relative energies of homocub-1(9)-ene and homocub-9-ylidene. How strong is the twisted ".pi." bond in the olefin? What is the ground state of the carbene?
Publication Year: 1992
DOI: https://doi.org/10.1021/ja00033a056
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Authors:
David A. Hrovat
Weston Thatcher Borden
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