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Barone, Vincenzo, Adamo, Carlo (1996) Validation of Hybrid Density Functional/Hartree−Fock Approaches for the Study of Homogeneous Catalysis. The Journal of Physical Chemistry, 100 (6). 2094-2099 doi:10.1021/jp9524340

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Reference TypeJournal (article/letter/editorial)
TitleValidation of Hybrid Density Functional/Hartree−Fock Approaches for the Study of Homogeneous Catalysis
JournalThe Journal of Physical Chemistry
AuthorsBarone, VincenzoAuthor
Adamo, CarloAuthor
Year1996 (January)Volume100
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp9524340Search in ResearchGate
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Mindat Ref. ID8045234Long-form Identifiermindat:1:5:8045234:2
GUID0
Full ReferenceBarone, Vincenzo, Adamo, Carlo (1996) Validation of Hybrid Density Functional/Hartree−Fock Approaches for the Study of Homogeneous Catalysis. The Journal of Physical Chemistry, 100 (6). 2094-2099 doi:10.1021/jp9524340
Plain TextBarone, Vincenzo, Adamo, Carlo (1996) Validation of Hybrid Density Functional/Hartree−Fock Approaches for the Study of Homogeneous Catalysis. The Journal of Physical Chemistry, 100 (6). 2094-2099 doi:10.1021/jp9524340
In(1996, January) The Journal of Physical Chemistry Vol. 100 (6) American Chemical Society (ACS)

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Barone, Vincenzo, Adamo, Carlo (1996) Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study. The Journal of Chemical Physics, 105 (24). 11007-11019 doi:10.1063/1.472900
Barone, Vincenzo, Adamo, Carlo (1994) Theoretical study of direct and water-assisted isomerization of formaldehyde radical cation. A comparison between density functional and post-Hartree-Fock approaches. Chemical Physics Letters, 224. 432-438 doi:10.1016/0009-2614(94)00570-2
Lelj, Francesco, Adamo, Carlo, Barone, Vincenzo (1994) Role of Hartree-Fock exchange in density functional theory. Chemical Physics Letters, 230. 189-195 doi:10.1016/0009-2614(94)01156-7
Barone, Vincenzo, Adamo, Carlo (1995) Density Functional Study of Intrinsic and Environmental Effects in the Tautomeric Equilibrium of 2-Pyridone. The Journal of Physical Chemistry, 99 (41). 15062-15068 doi:10.1021/j100041a022
Barone, Vincenzo, Adamo, Carlo, Mele, Franca (1996) Comparison of convetional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study. Chemical Physics Letters, 249. 290-296 doi:10.1016/0009-2614(95)01382-2
Barone, Vincenzo, Arnaud, Roger (1996) Study of prototypical Diels-Alder reactions by a hybrid density functional/Hartree-Fock approach. Chemical Physics Letters, 251. 393-399 doi:10.1016/0009-2614(96)00072-3
Adamo, Carlo, Barone, Vincenzo, Fortunelli, Alessandro (1995) Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals. The Journal of Chemical Physics, 102 (1). 384-393 doi:10.1063/1.469413
Adamo, Carlo, Barone, Vincenzo, Fortunelli, Alessandro (1994) Density Functional Calculations of Isotropic Hyperfine Coupling Constants in .beta.-Ketoenolyl Radicals. The Journal of Physical Chemistry, 98 (35). 8648-8652 doi:10.1021/j100086a011
Barone, Vicenzo, Orlandini, Laura, Adamo, Carlo (1994) Density Functional Study of Diborane, Dialane, and Digallane. The Journal of Physical Chemistry, 98 (50). 13185-13188 doi:10.1021/j100101a016
Adamo, Carlo, Barone, Vincenzo (1998) Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods. Journal of Computational Chemistry, 19 (4). 418-429 doi:10.1002/(sici)1096-987x(199803)19:4<418::aid-jcc4>3.0.co;2-v
Boesch, Scott E., Grafton, Anthony K., Wheeler, Ralph A. (1996) Electron Affinities of Substitutedp-Benzoquinones from Hybrid Hartree−Fock/Density-Functional Calculations. The Journal of Physical Chemistry, 100 (24). 10083-10087 doi:10.1021/jp952899q
 
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