Zobrazeno 1 - 10
of 138
pro vyhledávání: '"Tad S. Whiteside"'
Publikováno v:
Journal of Computer-Aided Molecular Design. 21:693-708
Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values - that is the value of the physical and chemical constants that govern reactivity. Although empirical structure-activity re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::85de831dd8e7e1d12cde8d501a0d390d
https://doi.org/10.1007/s10822-007-9134-y
https://doi.org/10.1007/s10822-007-9134-y
Publikováno v:
QSAR & Combinatorial Science. 26:587-595
SPARC (SPARC Performs Automated Reasoning in Chemistry) chemical reactivity models were extended to calculate acid and neutral hydrolysis rate constants of phosphate esters in water. The rate is calculated from the energy difference between the initi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::749e9c1b61d2b56424918d2fe5c43cae
https://doi.org/10.1002/qsar.200630100
https://doi.org/10.1002/qsar.200630100
Publikováno v:
QSAR & Combinatorial Science. 25:123-133
SPARC (SPARC Performs Automated Reasoning in Chemistry) chemical reactivity models were extended to allow the calculation of alkaline hydrolysis rate constants of phosphate esters in water. The rate is calculated from the energy difference between th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd04652ed2fc54913258a94b116c436b
https://doi.org/10.1002/qsar.200530148
https://doi.org/10.1002/qsar.200530148
Autor:
Lionel A. Carreira, Tad S. Whiteside
Publikováno v:
Journal of Theoretical and Computational Chemistry. :461-474
Standard enthalpies of formation of halogenated hydrocarbons were calculated from models developed for the computer program SPARC. SPARC uses computational algorithms based on chemical structure theory to calculate molecular properties. Molecular str
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79fbd809d2ca6d31dc7857842e94055c
https://doi.org/10.1142/s0219633605001623
https://doi.org/10.1142/s0219633605001623
Autor:
Tad S. Whiteside, Lionel A. Carreira
Publikováno v:
Journal of Theoretical and Computational Chemistry. :451-469
Standard enthalpies of formation (ΔHf) were calculated with models developed using the computer program SPARC. SPARC uses computational algorithms based on chemical structure theory to calculate the ΔHf. Molecular structures are broken into simple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bc49f6dac8f29d867540847e0db0a98
https://doi.org/10.1142/s0219633604001136
https://doi.org/10.1142/s0219633604001136
Autor:
Gabriela Juarez-Martinez, Alessandro Chiolerio, Paolo Allia, Martino Poggio, Christian L. Degen, Li Zhang, Bradley J. Nelson, Lixin Dong, Mitsumasa Iwamoto, Markus J. Buehler, Graham Bratzel, Farghalli A. Mohamed, Nathan Doble, Alok Govil, Ion Bita, Evgeni Gusev, Jung-Tang Huang, Kuo-Yu Lee, Hou-Jun Hsu, Pen-Shan Chao, Chung-Yi Lin, Jit Muthuswamy, Murat Okandan, Donald P. Butler, Zeynep Celik-Butler, Bongsang Kim, Woo-Tae Park, Anisullah Baig, Diana Gamzina, Jinfeng Zhao, Youngmin Shin, Robert Barchfeld, Larry R. Barnett, Calvin Domier, Neville C. Luhmann, Yitzhak Rosen, Pablo Gurman, Craig Snoeyink, Steven T. Wereley, Ranajay Ghosh, Aloke Kumar, Partha P. Mukherjee, Seonghwan Kim, Thomas Thundat, Ashwini Gopal, Kazunori Hoshino, John Xiaojing Zhang, Takahito Ono, Masayoshi Esashi, Soichiro Tsuda, Ryan M. Pocratsky, Maarten P. Boer, Shawn Litster, Clifford W. Padgett, Tad S. Whiteside, Luigi Preziosi, Melissa A. Pasquinelli, Yaroslava G. Yingling, Yunfeng Shi, Stuart A. Boden, Darren M. Bagnall, Rita E. Serda, Mauro Ferrari
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19afee4542363cc9f1ab1685c380273e
https://doi.org/10.1007/978-90-481-9751-4_100403
https://doi.org/10.1007/978-90-481-9751-4_100403
Autor:
Gabriela Juarez-Martinez, Alessandro Chiolerio, Paolo Allia, Martino Poggio, Christian L. Degen, Li Zhang, Bradley J. Nelson, Lixin Dong, Mitsumasa Iwamoto, Markus J. Buehler, Graham Bratzel, Farghalli A. Mohamed, Nathan Doble, Alok Govil, Ion Bita, Evgeni Gusev, Jung-Tang Huang, Kuo-Yu Lee, Hou-Jun Hsu, Pen-Shan Chao, Chung-Yi Lin, Jit Muthuswamy, Murat Okandan, Donald P. Butler, Zeynep Celik-Butler, Bongsang Kim, Woo-Tae Park, Anisullah Baig, Diana Gamzina, Jinfeng Zhao, Youngmin Shin, Robert Barchfeld, Larry R. Barnett, Calvin Domier, Neville C. Luhmann, Yitzhak Rosen, Pablo Gurman, Craig Snoeyink, Steven T. Wereley, Ranajay Ghosh, Aloke Kumar, Partha P. Mukherjee, Seonghwan Kim, Thomas Thundat, Ashwini Gopal, Kazunori Hoshino, John Xiaojing Zhang, Takahito Ono, Masayoshi Esashi, Soichiro Tsuda, Ryan M. Pocratsky, Maarten P. Boer, Shawn Litster, Clifford W. Padgett, Tad S. Whiteside, Luigi Preziosi, Melissa A. Pasquinelli, Yaroslava G. Yingling, Yunfeng Shi, Stuart A. Boden, Darren M. Bagnall, Rita E. Serda, Mauro Ferrari
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::77e107e5155780ced6c374d07deae70d
https://doi.org/10.1007/978-90-481-9751-4_100444
https://doi.org/10.1007/978-90-481-9751-4_100444