First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP04585C, PaperHe Ma, Nan Sheng, Marco Govoni, Giulia GalliUsing a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Within this theory, effective Hamiltonians are constructed, which can...The...

7h

Selective bond formation triggered by short optical pulses: Quantum dynamics of a four-center ring closure

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03435E, PaperAlessio Valentini, Stephan van den Wildenberg, Francoise RemacleWe report bond formation induced by an ultrashort UV pulse. The photochemical process is described by quantum dynamics as a coherent electronic and nuclear motions during the ultrashort pulse induced...The content...

13h

The Atmospheric Importance of Methylamine Additions to Criegee Intermediates

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03781H, PaperHenry Mull, Gustavo Jose Ribeiro Aroeira, Justin Turney, Henry F. SchaeferCriegee intermediates are important targets for study in atmospheric chemistry because of their capacity to oxidize airborne species. Among these species, ammonia has received critical attention for...

13h

Selective bond breaking of halothane induced by electron transfer in potassium collisions

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02570D, PaperAna Lozano, Leticia Maioli, Beatriz Pamplona, José Romero, Mónica Mendes, Filipe Ferreira da Silva, Fábris Kossoski, Michael Probst, Daniel Süß, Márcio Henrique Bettega, Gustavo Garcia, Paulo Limao-VieiraWe present novel experimental results of halothane (C2HBrClF3) negative...

15h

Comparative analysis of ethanol dynamics in aqueous and non-aqueous solutions

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03160G, PaperIvo Jukić, Martina Požar, Bernarda LovrinčevićIn this study we compare the results for vibrational, reorientational and hydrogen bond dynamics of ethanol in water and hexane across the whole concentration range. Water and hexane are both...The content of this RSS Feed (c)...

18h

Transition metal carbon quadruple bond: Viability through single electron transmutation

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03436C, CommunicationAmlan Jyoti Kalita, Shahnaz Sultana Rohman, Chayanika Kashyap, Sabman Swabaka Ullah, Ankur Kanti GuhaQuadruple bonding to main group elements is extremely rare although they have four valence orbitals accessible for bonding. Here we report the unprecedented quadruple...

18h

On generalized Partition Methods for Interaction Energies

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03087B, PaperStefano Racioppi, Angelo Sironi, Piero MacchiThe breakdown of interaction energy has always been a very important means to appreciate chemical bonding and it has become a seamlessly useful tool for modern supramolecular chemistry. Many interaction...The content of this RSS...

19h

Kinetic investigation of thermal and photoinduced homolysis of alkylated verdazyls

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP03151H, PaperDarya E. Votkina, Pavel V. Petunin, Marina E. Trusova, Pavel S. Postnikov, Gérard Audran, Sylvain R. A. MarqueThe generation of verdazyl radicals under heating or irradiation have been highlighted.To cite this article before page numbers are assigned, use the DOI form of citation...

22h

Gas Phase Formation of Cyclopentanaphthalene (Benzindene) Isomers via Reactions of 5- and 6-Indenyl Radicals with Vinylacetylene

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03846F, PaperLong Zhao, Ralf I. Kaiser, Wenchao Lu, Oleg Kostko, Musahid Ahmed, Mikhail M. Evseev, Eugene K. Bashkirov, Artem D. Oleinikov, Valeriy N. Azyazov, Alexander Mebel, A. Hasan Howlader, Stanislaw F WnukThe tricyclic polycyclic aromatic hydrocarbons (PAHs) 3H-cyclopenta[a]naphthalene...

22h

Disorder-order and order-order phase transformations in Ta5C4 phases predicted by evolutionary algorithm and symmetry analysis

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP03842C, PaperMaksim Kostenko, Aleksandr Ivanovich Gusev, Alexey LukoyanovA search for stable ordered phases in the nonstoichiometric cubic tantalum carbide TaC0.8 has been performed by use of an evolutionary algorithm and symmetry analysis. Four stable Ta5C4 superstructures with...The...

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