Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Inga S. Ulusoy"'
Autor:
Inga S. Ulusoy, Donald G. Truhlar, Bradley K. Welch, Angela K. Wilson, Xin Zhang, Junwei Lucas Bao, Xuefei Xu
Publikováno v:
The Journal of Physical Chemistry A. 124:9757-9770
Understanding the electronic structure of coordinatively unsaturated transition-metal compounds and predicting their physical properties are of great importance for catalyst design. Bond dissociation energy De and bond length re are two of the fundam
Publikováno v:
The Journal of chemical physics. 155(15)
The multi-configuration electron–nuclear dynamics for open shell systems with a spin-unrestricted formalism is described. The mean fields are evaluated using second-order reduced density matrices for electronic and nuclear degrees of freedom. Appli
Publikováno v:
Molecular Physics. 120
The Born–Oppenheimer approximation is the fundamental approximation in the quantum-mechanical description of molecules, and holds true in most applications for ground-state properties and to a less...
Autor:
Nisha Job, Amir Karton, Andrew L. Cooksy, Krishnan Thirumoorthy, Inga S. Ulusoy, Venkatesan S. Thimmakondu
Publikováno v:
Proceedings of the 2021 International Symposium on Molecular Spectroscopy.
Publikováno v:
The Journal of Physical Chemistry A. 123:6618-6627
The equilibrium geometries and spectroscopic properties of two key singlet carbenes, buta-1,3-diynylcarbene (6) and 2-methylenebicyclo[1.1.0]but-1(3)-en-4-ylidene (9), which have not been experimentally observed to date, are investigated using high-l
Autor:
Inga S. Ulusoy, Angela K. Wilson
Publikováno v:
Physical Chemistry Chemical Physics. 21:7265-7271
Transition metal compounds are very versatile, and their characteristics can differ profoundly depending on their electronic structure. Compounds in which a spin transition from a low-spin to a high-spin state can be achieved through means of an opti
Publikováno v:
The Journal of chemical physics. 153(24)
Coherent excitation of a molecular ensemble coupled to a common radiation mode can lead to the collective emission of radiation known as superradiance. This collective emission only occurs if there is an entanglement between the molecules in their gr
Coherent excitation of a molecular ensemble coupled to a common radiation mode can lead to the collective emission of radiation known as superradiance. This collective emission only occurs if there is an entanglement between the molecules in their gr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18ed4cc9e4f14fe648497a0f21ff54db
https://doi.org/10.26434/chemrxiv.13130228.v1
https://doi.org/10.26434/chemrxiv.13130228.v1
Autor:
Inga S. Ulusoy, Oriol Vendrell
Publikováno v:
The Journal of chemical physics. 153(4)
The radiative and nonradiative relaxation dynamics of an ensemble of molecules in a microcavity are investigated with emphasis on the impact of the cavity lifetime on reactive and spectroscopic properties. Extending a previous study [I. S. Ulusoy et
Autor:
Melanie Schnell, Majdi Hochlaf, Leonardo Baptista, Dzmitry S. Firaha, Giovanni Bistoni, Jens Antony, Hannes C. Gottschalk, David M. Benoit, Kai Leonhard, Leif C. Kröger, Fabian Bohle, Frank Neese, Muthuramalingam Prakash, Alexander A. Auer, Andreas Hansen, Inga S. Ulusoy, Stefan Grimme, Max N. Pereira, Michael E. Harding, Wassja A. Kopp, Christof Holzer, Daniel A. Obenchain, Anja Poblotzki, Georg Jansen, Muneerah Mogren Al-Mogren, Małgorzata Krasowska, Ricardo A. Mata, Martin A. Suhm, Cristobal Perez, Wim Klopper, Mariyam Fatima, Halima Mouhib, Rahma Dahmani
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (16), 18p. ⟨10.1063/5.0004465⟩
The journal of chemical physics, 152 (16), Art.Nr.: 164303
The journal of chemical physics 152(16), 164303 (2020). doi:10.1063/5.0004465
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (16), 18p. ⟨10.1063/5.0004465⟩
The journal of chemical physics, 152 (16), Art.Nr.: 164303
The journal of chemical physics 152(16), 164303 (2020). doi:10.1063/5.0004465
The journal of chemical physics 152(16), 164303 (2020). doi:10.1063/5.0004465
The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to desc
The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to desc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ca39704029d6ced139a589797fb672e