Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Julia C. White"'
Autor:
Theresa Windus, Michael Banda, Thomas Devereaux, Julia C. White, Katie Antypas, Richard Coffey, Eli Dart, Sudip Dosanjh, Richard Gerber, James Hack, Inder Monga, Michael E. Papka, Katherine Riley, Lauren Rotman, Tjerk Straatsma, Jack Wells, Tunna Baruah, Anouar Benali, Michael Borland, Jiri Brabec, Emily Carter, David Ceperley, Maria Chan, James Chelikowsky, Jackie Chen, Hai-Ping Cheng, Aurora Clark, Pierre Darancet, Wibe DeJong, Jack Deslippe, David Dixon, Jeffrey Donatelli, Thomas Dunning, Marivi Fernandez-Serra, James Freericks, Laura Gagliardi, Giulia Galli, Bruce Garrett, Vassiliki-Alexandra Glezakou, Mark Gordon, Niri Govind, Stephen Gray, Emanuel Gull, Francois Gygi, Alexander Hexemer, Christine Isborn, Mark Jarrell, Rajiv K. Kalia, Paul Kent, Stephen Klippenstein, Karol Kowalski, Hulikal Krishnamurthy, Dinesh Kumar, Charles Lena, Xiaosong Li, Thomas Maier, Thomas Markland, Ian McNulty, Andrew Millis, Chris Mundy, Aiichiro Nakano, A.M.N. Niklasson, Thanos Panagiotopoulos, Ron Pandolfi, Dula Parkinson, John Pask, Amedeo Perazzo, John Rehr, Roger Rousseau, Subramanian Sankaranarayanan, Greg Schenter, Annabella Selloni, Jamie Sethian, Ilja Siepmann, Lyudmila Slipchenko, Michael Sternberg, Mark Stevens, Michael Summers, Bobby Sumpter, Peter Sushko, Jana Thayer, Brian Toby, Craig Tull, Edward Valeev, Priya Vashishta, V. Venkatakrishnan, C. Yang, Ping Yang, Peter H. Zwart
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40b6e1faaaa4777aa67909b3acdbc7be
https://doi.org/10.2172/1341721
https://doi.org/10.2172/1341721
Publikováno v:
Molecular Oncology, Vol 16, Iss 18, Pp 3276-3294 (2022)
Advancing age is a major risk factor for malignant transformation and the development of cancer. As such, over 50% of neoplasms occur in individuals over the age of 70. The pathologies of both ageing and cancer have been characterized by respective g
Externí odkaz:
https://doaj.org/article/c6e193cc62b14a09a7f03a51ece490a6
Publikováno v:
The Journal of Physical Chemistry B. 101:590-595
In this paper we present an ab initio periodic Hartree−Fock study of the electronic structure zeolite NaCaA. A model system of composition Ca8Na8Si24Al24O96 is produced, with F43c symmetry and strict alternate ordering of silicon and aluminum. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7da36ab765749b1edf6d0b4fc5e4b64d
https://doi.org/10.1021/jp9623094
https://doi.org/10.1021/jp9623094
Autor:
Ashley D Barker, David E Bernholdt, Arthur S Buddy Bland, James J Hack, Douglas L Hudson, James H Rogers, TP Straatsma, Kevin G Thach, Sudharshan S Vazhkudai, Jack C Wells, Julia C White
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fa93af0c6bc661afb014af3fb7329c9
https://doi.org/10.2172/1150382
https://doi.org/10.2172/1150382
Autor:
Ann E Baker, Ashley D Barker, Arthur S Buddy Bland, Kathlyn J. Boudwin, James J Hack, Ricky A Kendall, Bronson Messer, James H Rogers, Galen M Shipman, Jack C Wells, Julia C White, Douglas L Hudson
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5aa0b4e20c795387b2e13c17d3a9b57
https://doi.org/10.2172/1036210
https://doi.org/10.2172/1036210
Publikováno v:
The Journal of Physical Chemistry. 98:4463-4468
This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role pla
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4ffb1be77e794c82e2c2902f430cf5e
https://doi.org/10.1021/j100067a038
https://doi.org/10.1021/j100067a038
Autor:
Ann E Baker, Arthur S Buddy Bland, James J Hack, Ashley D Barker, Kathlyn J. Boudwin, Ricky A Kendall, Bronson Messer, James H Rogers, Galen M Shipman, Jack C Wells, Julia C White
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b267ef62a4255c24f1cc440ec58b4c5
https://doi.org/10.2172/1023867
https://doi.org/10.2172/1023867
Autor:
Anthony C. Hess, Julia C. White
Publikováno v:
The Journal of Physical Chemistry. 97:8703-8706
ZSM-5 is a widely used industrial catalyst. Its siliceous analog, silicalite, is a molecular sieve with unique hydrophobic properties. To begin to understand the properties of this zeolite and to provide a base line for the study of aluminated forms,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::348f9a32c7bd3f0fc076f4af63cacf05
https://doi.org/10.1021/j100136a009
https://doi.org/10.1021/j100136a009
Autor:
Julia C. White, Anthony C. Hess
Publikováno v:
The Journal of Physical Chemistry. 97:6398-6404
The authors report results of an all-electron ab initio periodic Hartree-Fock LCAO calculation on a completely dealuminated form of mordenite, Si[sub 48]O[sub 96], possessing Cmcm symmetry. The reported physical properties were computed using a modif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa6cca5593a6952a7e8edecbffbceb65
https://doi.org/10.1021/j100126a013
https://doi.org/10.1021/j100126a013
Autor:
Julia C. White, Ernest R. Davidson
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 282:19-31
In this study, we used a constrained least-squares method to determine parameters for use in an atomic multipole description of the electrostatic energy. To test the accuracy of the parameters, we compared acetamide dimer binding energies determined
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fea9b16a5033d6c88c3a118382198801
https://doi.org/10.1016/0166-1280(93)85030-3
https://doi.org/10.1016/0166-1280(93)85030-3