Zobrazeno 1 - 10
of 92
pro vyhledávání: '"Judit Zádor"'
Autor:
Eric C.-Y. Yuan, Anup Kumar, Xingyi Guan, Eric D. Hermes, Andrew S. Rosen, Judit Zádor, Teresa Head-Gordon, Samuel M. Blau
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-9 (2024)
Abstract Identifying transition states—saddle points on the potential energy surface connecting reactant and product minima—is central to predicting kinetic barriers and understanding chemical reaction mechanisms. In this work, we train a fully d
Externí odkaz:
https://doaj.org/article/f4975b34f01c443e85ecb32c6c0675d8
Publikováno v:
Materials Theory, Vol 4, Iss 1, Pp 1-31 (2020)
Abstract An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band stru
Externí odkaz:
https://doaj.org/article/6c34bb3787174550af6f895fa5d68331
Autor:
Rebecca L. Caravan, M. Anwar H. Khan, Judit Zádor, Leonid Sheps, Ivan O. Antonov, Brandon Rotavera, Krupa Ramasesha, Kendrew Au, Ming-Wei Chen, Daniel Rösch, David L. Osborn, Christa Fittschen, Coralie Schoemaecker, Marius Duncianu, Asma Grira, Sebastien Dusanter, Alexandre Tomas, Carl J. Percival, Dudley E. Shallcross, Craig A. Taatjes
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
The reaction of hydroxyl and methylperoxy radicals has recently been suggested as the source of missing methanol in the remote troposphere. Here, the authors present direct experimental measurements demonstrating the reaction leads to further underpr
Externí odkaz:
https://doaj.org/article/60d11ecd7e2b4310bd5443260780c27c
Autor:
James A. Rundel, Carles Martí, Judit Zádor, Paul E. Schrader, K. Olof Johansson, Ray P. Bambha, Grant T. Buckingham, Jessica P. Porterfield, Oleg Kostko, Hope A. Michelsen
Publikováno v:
The Journal of Physical Chemistry A. 127:3000-3019
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e250d3fff770a98dc65040590b9dbc7
https://doi.org/10.1021/acs.jpca.2c08949
https://doi.org/10.1021/acs.jpca.2c08949
Publikováno v:
The Journal of Physical Chemistry A. 127:2591-2600
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d6177346226a7cb8a404645349fa31a
https://doi.org/10.1021/acs.jpca.2c08290
https://doi.org/10.1021/acs.jpca.2c08290
Autor:
Dmitri Babikov, Michael P. Burke, Piergiorgio Casavecchia, William H. Green, Alon Grinberg Dana, Hua Guo, Dwayne E. Heard, David Heathcote, Majdi Hochlaf, Ahren W. Jasper, Stephen J. Klippenstein, Marsha I. Lester, Carles Martí, Alexander M. Mebel, Amy S. Mullin, Thanh Lam Nguyen, Matthias Olzmann, Andrew J. Orr-Ewing, David L. Osborn, Patrick A. Robertson, Matthew S. Robinson, Robin J. Shannon, Oisin J. Shiels, Arthur G. Suits, Craig A. Taatjes, Jürgen Troe, Xuefei Xu, Xiaoqing You, Feng Zhang, Rui Ming Zhang, Judit Zádor
Publikováno v:
Faraday Discussions. 238:121-143
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::648e11609433cde218ecaabd5f9b4258
https://doi.org/10.1039/d2fd90048c
https://doi.org/10.1039/d2fd90048c
Publikováno v:
Faraday Discussions. 238:295-319
The unimolecular decomposition of 2,4-dimethyloxetane peroxy radicals is a competition between conventional and ring opening pathways controlled by stereochemistry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1edbb9ee530f2998b513ac6f3fbd9e57
https://doi.org/10.1039/d2fd00029f
https://doi.org/10.1039/d2fd00029f
Autor:
Michael P. Burke, Piergiorgio Casavecchia, Carlo Cavallotti, David C. Clary, Anna Doner, William H. Green, Alon Grinberg Dana, Hua Guo, David Heathcote, Majdi Hochlaf, Stephen J. Klippenstein, Keith T. Kuwata, Joseph E. Lawrence, Upakarasamy Lourderaj, Alexander M. Mebel, Dennis Milesevic, Amy S. Mullin, Thanh Lam Nguyen, Matthias Olzmann, Andrew J. Orr-Ewing, David L. Osborn, Tobias M. Pazdera, Patrick A. Robertson, Matthew S. Robinson, Brandon Rotavera, Paul W. Seakins, Robin J. Shannon, Oisin J. Shiels, Arthur G. Suits, Adam J. Trevitt, Jürgen Troe, Claire Vallance, Oliver Welz, Feng Zhang, Judit Zádor
Publikováno v:
Faraday Discussions. 238:320-354
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a55305e1f7abff470917098b75cbf42b
https://doi.org/10.1039/d2fd90049a
https://doi.org/10.1039/d2fd90049a
Autor:
Abhinav Abraham, Mahabubul Alam, Aravindh Babu, André L. Boehman, Kenneth Brezinsky, Liming Cai, Francesco Carbone, João Sousa Cardoso, Tanusree Chatterjee, José Antonio Mayoral Chavando, Zhuo Cheng, Luís António da Cruz Tarelho, Fokion N. Egolfopoulos, Daniela Eusébio, Liang-Shih Fan, Alison M. Ferris, Peter Fjodorow, Nina Gaiser, Klaus Peter Geigle, Kevin Gleason, Christopher S. Goldenstein, Alessandro Gomez, Matthew J. Hall, Hua Hong, Giuseppina Iervolino, Anuj Joshi, Rushikesh Joshi, Yiguang Ju, Keunsoo Kim, Katharina Kohse-Höinghaus, Sage L. Kokjohn, Sonu Kumar, Deanna A. Lacoste, Tonghun Lee, Yuyang Li, Patrick Lynch, Vinicio Magi, K.R.V. Manikantachari (Raghu), Eric Mayhew, Jai M. Mehta, Eugenio Meloni, Pinak Mohapatra, Vincenzo Palma, William J. Pitz, Lang Qin, Ramees K. Rahman, Charlotte Rudolph, Lena Ruwe, Chiara Saggese, Valter Bruno Silva, R. Mitchell Spearrin, Chenxi Sun, Ashin Sunny, Mukul Tomar, Stephen D. Tse, Subith S. Vasu, Annarita Viggiano, Steven Wagner, Zhandong Wang, Ziyu Wang, Charles K. Westbrook, Kuen Yehliu, Judit Zádor, Johan Zetterberg
Publikováno v:
Combustion Chemistry and the Carbon Neutral Future ISBN: 9780323992138
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::303d7486832096589d88a544e41c2347
https://doi.org/10.1016/b978-0-323-99213-8.09991-4
https://doi.org/10.1016/b978-0-323-99213-8.09991-4
Publikováno v:
Combustion Theory and Modelling. 26:201-227
We have extended the computational singular perturbation (CSP) method to differential algebraic equation (DAE) systems and demonstrated its application in a heterogeneous-catalysis problem. The ext...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f042839c4c163d6314dec66c661c7854
https://doi.org/10.1080/13647830.2021.2002417
https://doi.org/10.1080/13647830.2021.2002417