In Search of Molecular Ions for Optical Cycling: A Difficult Road

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02921A, PaperMaxim V Ivanov, Thomas Christian Jagau, Guo-Zhu Zhu, Eric R Hudson, Anna I KrylovOptical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many...

11h

The unique catalytic role of water in aromatic C–H activation at neutral pH: a combined NMR and DFT study of polyphenolic compounds

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02826F, PaperAneela Fayaz, Michael George Siskos, Panayiotis C Varras, Muhammad I Choudhary, Atia-tul Wahab, Gerothanassis P. IoannisDirect activation of aromatic C–H bonds in polyphenolic compounds in a single step, without the use of late transition metals, is demonstrated with the...

11h

Guanine-adenine interactions in DNA tetranucleotide cation radicals revealed by UV/vis photodissociation action spectroscopy and theory

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02362K, PaperYue Liu, Shu Rong Huang, Frantisek TurecekHydrogen-rich cation radicals (GATT+2H)+● and (AGTT+2H)+● represent oligonucleotide models of charged hydrogen atom adducts to DNA. These tetranucleotide cation radicals were generated in the gas phase by one-electron reduction of...The...

12h

Effect of chemical aging of aqueous organic aerosols on the rate of their steady-state nucleation

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02592E, PaperYuri S Djikaev, Eli RuckensteinWe present the steady-state solution of the kinetic equation for the size and composition distribution of an ensemble of aqueous organic droplets, evolving via nucleation and concomitant chemical aging. The...The content of this RSS Feed (c)...

13h

Colloidal particle deposition on microchannel walls, for attractive and repulsive surface potentials

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP01999B, PaperTatiana Porto Santos, Rosiane Lopes da Cunha, Patrick Tabeling, Cesare Mikhail CejasSurface interactions are an interplay of van der Waals adhesion forces with electrostatic charges. In colloidal deposition, at low ionic strengths, the Debye layer is sufficiently large to...

15h

Assessing the Structure and First Hyperpolarizability of Li@B10H14 in Solution: a Sequential QM/MM Study Using the ASEC-FEG Method

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP01268H, PaperIdney Brandão, Tertius Lima Fonseca, Herbert C. Georg, Marcos Antonio Castro, Renato Borges PontesThe structure and electronic properties of lithium decahydroborate (Li@B10H14) complex in chloroform and water in normal thermodynamic conditions have been investigated using...

15h

Study on PtSe2/SiH van der Waals type-II heterostructure: a high efficiency photocatalyst for water splitting

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02900A, PaperShuaicheng Han, Yuee Li, Zhong WangThe construction of type-II van der Waals heterostructure is an effective method to design efficient photocatalysts. In this study, we constructed PtSe/SiH van der Waals heterojunction, investigated its structural, electronic...The content...

16h

Structural properties of possible interstellar valence anions of the series HC_{n}N^{-} (n=3,5,7,9)

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP02666B, PaperStanka Jerosimić, Milan Zoran Milovanovic, David Koprivica, Roland Wester, Francesco Antonio GianturcoIn this contribution we investigate the structural properties of stable anions of small carbon clusters, with one nitrogen and one hydrogen atoms attached to the C-cluster,...

17h

The absorption and fluorescence spectra interpreted by Franck–Condon simulation for 4-(3-methoxybenzylidene)-2-methyl-oxazalone in various pH solvent environments

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP01980A, PaperYu-Hui Liu, Yajing Peng, Hang Su, Chaoyuan Zhu, Sheng Hsien LinThe absorption and fluorescence spectra have been investigated and assigned by Franck–Condon (FC) simulations at quantum TDDFT level for 4-(3-methoxybenzylidene)-2-methyl-oxazalone (m-MeOBDI) dissolved in neutral,...

17h

A neutron irradiation-induced displacement damage of indium vacancies in α-In2Se3 nanoflakes

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP02375B, CommunicationPengfei Hou, Xinhao Wang, Yunxia Liu, Yun Chen, Shijian Dong, Hongxia Guo, Jinbin Wang, Xiangli Zhong, Xiaoping OuyangThe discovery of layered two-dimensional (2D) ferroelectric materials has promoted the development of miniaturized and highly integrated ferroelectric...

17h