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1,029 results

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Page 1
Transition-potential coupled cluster.
Simons M, Matthews DA. Simons M, et al. J Chem Phys. 2021 Jan 7;154(1):014106. doi: 10.1063/5.0036631. J Chem Phys. 2021. PMID: 33412876
Instead of addressing this problem by including additional electron correlation, we propose an explicit treatment of orbital relaxation via the use of "transition potential" reference orbitals, leading to a transition-potential coupled cluster (TP-CC) family of methods. On …
Instead of addressing this problem by including additional electron correlation, we propose an explicit treatment of orbital relaxation via …
Predictable valence excited states of anions.
Fortenberry RC, Morgan WJ, Enyard JD. Fortenberry RC, et al. J Phys Chem A. 2014 Nov 13;118(45):10763-9. doi: 10.1021/jp509512u. Epub 2014 Oct 29. J Phys Chem A. 2014. PMID: 25333194
The excited states of the 1 (1)A' :CC-C-R(-) family and related anions are investigated. Previous work has shown that 1 (1)A' C3H(-) and CCSiH(-) each possess a rare valence excited state in addition to their dipole-bound excited states. ...However, the :CC-C …
The excited states of the 1 (1)A' :CC-C-R(-) family and related anions are investigated. Previous work has shown that 1 (1)A' C3H(-) …
Vibrational treatment of hydroxylamine in valence coordinates.
Richter F, Carbonnière P. Richter F, et al. J Chem Phys. 2022 Feb 28;156(8):084306. doi: 10.1063/5.0081289. J Chem Phys. 2022. PMID: 35232183
A valence coordinate H(2)NOH ground state potential energy surface accurate for all levels up to 6000 cm(-1) relative to trans zero point energy has been generated at the coupled-cluster single double triple-F12/aug-cc-pVTZ level encompassing the trans and cis as we …
A valence coordinate H(2)NOH ground state potential energy surface accurate for all levels up to 6000 cm(-1) relative to trans zero p …
High-Valence-Manganese Driven Strong Anchoring of Iridium Species for Robust Acidic Water Oxidation.
Weng Y, Wang K, Li S, Wang Y, Lei L, Zhuang L, Xu Z. Weng Y, et al. Adv Sci (Weinh). 2023 Mar;10(8):e2205920. doi: 10.1002/advs.202205920. Epub 2023 Jan 22. Adv Sci (Weinh). 2023. PMID: 36683162 Free PMC article.
In this work, it is reported that high-valence manganese drives the strong anchoring of the Ir species on the manganese dioxide (MnO(2) ) matrix via the formation of an Mn-O-Ir coordination structure through a hydrothermal-redox reaction. ...In contrast, when reacting with …
In this work, it is reported that high-valence manganese drives the strong anchoring of the Ir species on the manganese dioxide (MnO( …
Reference Energies for Valence Ionizations and Satellite Transitions.
Marie A, Loos PF. Marie A, et al. J Chem Theory Comput. 2024 Jun 11;20(11):4751-4777. doi: 10.1021/acs.jctc.4c00216. Epub 2024 May 22. J Chem Theory Comput. 2024. PMID: 38776293 Free PMC article.
This work reports 42 satellite transition energies and 58 valence ionization potentials (IPs) of full configuration interaction quality computed in small molecular systems. ...In addition, the accuracy of the well-known coupled-cluster (CC) hierarchy (CC2, CCSD, CC3 …
This work reports 42 satellite transition energies and 58 valence ionization potentials (IPs) of full configuration interaction quali …
Core-valence correlation effects on IR calculations: the BF3 and BCl3 cases.
Richter WE, Silva AF, Vidal LN, Vazquez PA, Bruns RE. Richter WE, et al. J Mol Model. 2014 Jul;20(7):2333. doi: 10.1007/s00894-014-2333-2. Epub 2014 Jun 20. J Mol Model. 2014. PMID: 24944095
The first theoretical results of core-valence correlation effects are presented for the infrared wavenumbers and intensities of the BF3 and BCl3 molecules, using (double- and triple-zeta) Dunning core-valence basis sets at the CCSD(T) level. ...The general conclusio …
The first theoretical results of core-valence correlation effects are presented for the infrared wavenumbers and intensities of the B …
Equilibria and mesomerism/valence tautomerism of group 4 metallocene complexes.
Rosenthal U. Rosenthal U. Chem Soc Rev. 2020 Apr 7;49(7):2119-2139. doi: 10.1039/c9cs00637k. Chem Soc Rev. 2020. PMID: 32186300 Review.
In this account, examples of the influence of equilibrium and mesomerism/valence tautomerism on reactions of selected group 4 metallocene complexes will be discussed. ...Additionally, unusual all-C-metallacycles like metallacyclopentynes Cp'2M[eta2-C(R2)-C2-C(R2)-] (formed …
In this account, examples of the influence of equilibrium and mesomerism/valence tautomerism on reactions of selected group 4 metallo …
Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer.
Vila FD, Rehr JJ, Pathak H, Peng B, Panyala A, Mutlu E, Bauman NP, Kowalski K. Vila FD, et al. J Chem Phys. 2022 Jul 28;157(4):044101. doi: 10.1063/5.0099192. J Chem Phys. 2022. PMID: 35922363
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time e …
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems …
Placing the paraventricular nucleus of the thalamus within the brain circuits that control behavior.
Kirouac GJ. Kirouac GJ. Neurosci Biobehav Rev. 2015 Sep;56:315-29. doi: 10.1016/j.neubiorev.2015.08.005. Epub 2015 Aug 7. Neurosci Biobehav Rev. 2015. PMID: 26255593 Free article. Review.
The PVT is activated by conditions and cues that produce states of arousal including those with appetitive or aversive emotional valences. The paper focuses on the potential contribution of the PVT to circadian rhythms, fear, anxiety, food intake and drug-seeking. ...
The PVT is activated by conditions and cues that produce states of arousal including those with appetitive or aversive emotional valences …
Trouble with the Many-Body Expansion.
Ouyang JF, Cvitkovic MW, Bettens RP. Ouyang JF, et al. J Chem Theory Comput. 2014 Sep 9;10(9):3699-707. doi: 10.1021/ct500396b. J Chem Theory Comput. 2014. PMID: 26588515
We have found, however, that this is not true for calculations using many common, moderate-sized basis sets such as 6-311++G** and aug-cc-pVDZ. Energy calculations performed on water clusters using these basis sets showed a deceptively small error when the MBE was truncate …
We have found, however, that this is not true for calculations using many common, moderate-sized basis sets such as 6-311++G** and aug-cc …
1,029 results