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pro vyhledávání: '"Philip E Hoggan"'
Autor:
Philip E. Hoggan
Publikováno v:
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes ISBN: 9780128235461
Nowadays, there is pressing demand for sustainable energy sources, or clean and “green” fuel and hydrogen is a perfect candidate. This work shows how to use Quantum Monte Carlo calculations to take (user-guided) information summarizing chemistry
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b25a4c91986dddc89e65fc053bf0c240
https://doi.org/10.1016/bs.aiq.2021.05.011
https://doi.org/10.1016/bs.aiq.2021.05.011
Autor:
Philip E. Hoggan
Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hu
Publikováno v:
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, Wiley, 2020, 120, pp.1--7. ⟨10.1002/qua.26198⟩
International Journal of Quantum Chemistry, 2020, 120, pp.1--7. ⟨10.1002/qua.26198⟩
International Journal of Quantum Chemistry, Wiley, 2020, 120, pp.1--7. ⟨10.1002/qua.26198⟩
International Journal of Quantum Chemistry, 2020, 120, pp.1--7. ⟨10.1002/qua.26198⟩
This rapid communication gives the salient points and results of the theoretical investigation of a chemical reaction for efficient selective hydrogen production. The clean fuel produced is a sustainable energy source. Accurate methods based on quant
Publikováno v:
Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (48), pp.26232--26240. ⟨10.1021/acs.jpcc.0c07304⟩
Journal of Physical Chemistry C, 2020, 124 (48), pp.26232--26240. ⟨10.1021/acs.jpcc.0c07304⟩
Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (48), pp.26232--26240. ⟨10.1021/acs.jpcc.0c07304⟩
Journal of Physical Chemistry C, 2020, 124 (48), pp.26232--26240. ⟨10.1021/acs.jpcc.0c07304⟩
Quantum Monte Carlo (QMC) methods offer ab initio calculations of remarkable accuracy for reaction activation barriers (to 1 kJ/mol or 0.01 eV), even at solid surfaces. Chemical reactions generally involve bond dissociation that is poorly described b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::321b22b56853c79658fd62b3937b3db7
https://trepo.tuni.fi/handle/10024/135432
https://trepo.tuni.fi/handle/10024/135432
Autor:
Ali Bağcı, Philip E. Hoggan
This work describes the fully analytical method for the calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary functions deri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96e17d5fec790fe4ab1bb43099c78037
https://hdl.handle.net/11499/36895
https://hdl.handle.net/11499/36895
Autor:
Monika Musial, Philip E. Hoggan
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed re
Autor:
Christine Robert-Goumet, Christine Leroux, Yamina André, Guillaume Monier, Agnès Trassoudaine, Nebile Isik Goktas, Catherine Bougerol, Vladimir G. Dubrovskii, Evelyne Gil, Hadi Hijazi, Ray R. LaPierre, Philip E. Hoggan, Dominique Castellucci
Publikováno v:
Nano Letters
Nano Letters, American Chemical Society, 2019, 19 (7), pp.4498-4504. ⟨10.1021/acs.nanolett.9b01308⟩
Nano Letters, 2019, 19 (7), pp.4498-4504. ⟨10.1021/acs.nanolett.9b01308⟩
Nano Letters, American Chemical Society, 2019, 19 (7), pp.4498-4504. ⟨10.1021/acs.nanolett.9b01308⟩
Nano Letters, 2019, 19 (7), pp.4498-4504. ⟨10.1021/acs.nanolett.9b01308⟩
The incorporation of Si into vapor-liquid-solid GaAs nanowires often leads to p-type doping, whereas it is routinely used as an n-dopant of planar layers. This property limits the applications of GaAs nanowires in electronic and optoelectronic device
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7667066888cc6457fb533ca6293c6050
https://hal-univ-tln.archives-ouvertes.fr/hal-02185447
https://hal-univ-tln.archives-ouvertes.fr/hal-02185447
Autor:
Rajesh Sharma, Philip E. Hoggan
First-principles approaches to key points on reaction paths at metal surfaces are now required to deliver chemical accuracy compared to reliable experiment. By this we mean that such calculated values as the activation barrier should be available to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4dd5772053dd77b8b5be9e88b53db0b
https://doi.org/10.1016/bs.aiq.2019.04.007
https://doi.org/10.1016/bs.aiq.2019.04.007