Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Tom J. P. Irons"'
Publikováno v:
Chemistry, Vol 3, Iss 3, Pp 916-934 (2021)
Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using response quantities appropriate
Externí odkaz:
https://doaj.org/article/990cea1ce562492da5564e862518f20b
Publikováno v:
Molecular Physics
The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this work, the MOM is used to acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d01894458f902af6c83bad9d8f879eb
Publikováno v:
Journal of Chemical Theory and Computation
An implementation of real-time time-dependent Hartree-Fock (RT-TDHF) and current-density-functional theory (RT-TDCDFT) for molecules in strong uniform magnetic fields is presented. In contrast to earlier implementations, the present work enables the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09ab4e0c8b25f3f43f89d6a66da7c819
http://europepmc.org/articles/PMC8047917
http://europepmc.org/articles/PMC8047917
Publikováno v:
Journal of Chemical Physics
A novel implementation for the calculation of molecular gradients under strong magnetic fields is employed at the current-density functional theory level to optimize the geometries of molecular structures, which change significantly under these condi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7e5dadd4615212b920d165fec80f73f
https://nottingham-repository.worktribe.com/file/7839572/1/StructureSearch
https://nottingham-repository.worktribe.com/file/7839572/1/StructureSearch
Autor:
Kanun Pokharel, James W. Furness, Yi Yao, Volker Blum, Tom J. P. Irons, Andrew M. Teale, Jianwei Sun
Publikováno v:
Journal of Chemical Physics
Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human-designed functionals derived to obey mat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a0404447d367174c4acf7c6a39945d07
http://arxiv.org/abs/2205.14241
http://arxiv.org/abs/2205.14241
Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory
Autor:
Grégoire David, Benjamin T. Speake, Tom J. P. Irons, Andrew M. Teale, Trygve Helgaker, Lucy Spence
Publikováno v:
The Journal of Physical Chemistry A
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (7), pp.1321-1333. ⟨10.1021/acs.jpca.9b10833⟩
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (7), pp.1321-1333. ⟨10.1021/acs.jpca.9b10833⟩
A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40fa714d42e0ee13d2181761f2b3296e
https://doi.org/10.1021/acs.jpca.9b10833
https://doi.org/10.1021/acs.jpca.9b10833
Autor:
Weitao Yang, Tom J. P. Irons, Aurora Pribram-Jones, Kieron Burke, Duncan Gowland, Donald G. Truhlar, Michael F. Herbst, Pina Romaniello, Jack Wetherell, Christoph R. Jacob, Nikitas I. Gidopoulos, Jan Gerit Brandenburg, Ben Hourahine, Daniel J. Cole, Chris-Kriton Skylaris, Manasi R. Mulay, Katarzyna Pernal, Andreas Savin, Bartolomeo Civalleri, Dumitru Sirbu, Pierre François Loos, Matthew R. Ryder, Trygve Helgaker, Johannes Neugebauer, Nisha Mehta, Gábor Csányi, Grégoire David
Publikováno v:
Faraday Discussions. 224:309-332
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c784062a52650c531944b03d5af96ce0
https://doi.org/10.1039/d0fd90024a
https://doi.org/10.1039/d0fd90024a
An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity. The two simplest glob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb8e47c3d7c6938d977fd97856ad809e
http://hdl.handle.net/10852/100874
http://hdl.handle.net/10852/100874
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (4), pp.2166-2185. ⟨10.1021/acs.jctc.0c01297⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (4), pp.2166-2185. ⟨10.1021/acs.jctc.0c01297⟩
An efficient implementation of geometrical derivatives at the Hartree-Fock (HF) and current-density functional theory (CDFT) levels is presented for the study of molecular structure in strong magnetic fields. The required integral derivatives are con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a9375ed88052865bf9875989222bd06
https://hal.archives-ouvertes.fr/hal-03519727
https://hal.archives-ouvertes.fr/hal-03519727
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (9), pp.5492-5508. ⟨10.1021/acs.jctc.1c00236⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (9), pp.5492-5508. ⟨10.1021/acs.jctc.1c00236⟩
Self-consistent field methods for excited states offer an attractive low-cost route to study not only excitation energies but also properties of excited states. Here, we present the generalization of two self-consistent field methods, the maximum ove
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0aa5ce211091ac1e7134e607127f6080
http://hdl.handle.net/10852/92658
http://hdl.handle.net/10852/92658