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1. Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane

   The light-induced ultrafast switching between molecular isomers norbornadiene and quadricyclane can reversibly store and release a substantial amount...

   Kurtis D. Borne, Joseph C. Cooper, ... Daniel Rolles in Nature Chemistry

   Article Open access 02 February 2024
   

2. Photoionization of pyrrole from the \(B_2\) state: a computational study on the effects of Rydberg–valence mixing

   Aurora Ponzi, Marin Sapunar, ... Piero Decleva in Theoretical Chemistry Accounts

   Article 27 July 2020
   

3. Diabatic potential energy curves for the \(^4{\Pi} \) states of SH

   D. O. Kashinski, J. Bohnemann, ... D. Talbi in Theoretical Chemistry Accounts

   Article Open access 18 May 2021
   

4. Radiationless deactivation pathways versus H-atom elimination from the N–H bond photodissociation in PhNH₂-(Py)_n (n = 1,2) complexes

   Minimum energy structures of the ground and lowest excited states of aniline (PhNH ₂ ) solvated by pyridine (Py) show that the clusters formed are...

   Mounir Esboui, Jalloul Trabelsi in Photochemical & Photobiological Sciences

   Article 07 September 2022
   

5. Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study

   In an astrochemical and environmental context, this work constitutes a step forward in understanding the photo-reactivity of polycyclic aromatic...

   Nadia Ben Amor, Salimata Konate, Aude Simon in Theoretical Chemistry Accounts

   Article 01 August 2023
   

6. Game of basis sets pinpointing charge transfer states: example for LiH

   Considering the LiH case study, a semi-quantitative approach is presented to locate the energy and interatomic ranges of charge transfer states....

   Thierry Leininger, Florent Xavier Gadéa in Theoretical Chemistry Accounts

   Article 16 September 2023
   

7. Concluding Remarks

   The results presented herein have investigated the ultrafast dynamics of a number of systems: Ketones, cyclopropane, 1,2-dithiane, amides and...

   Martin Alex Bjørnholst in Time-Resolved Photoionisation Studies of Polyatomic Molecules

   Chapter 2020
   

8. Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be

   Context and results

   This work aims to study the influence of the absence and presence of permanent charges on the electronic and dynamical properties...

   Guilherme Carlos Carvalho de Jesus, Caio Vinícius Sousa Costa, ... Ricardo Gargano in Journal of Molecular Modeling

   Article 30 May 2023
   

9. Electronic excited states of benzene in interaction with water clusters: influence of structure and size

   This work is dedicated to the theoretical investigation of the influence of water clusters’ organisation and size on the electronic spectrum of an...

   Nadia Ben Amor, Eric Michoulier, Aude Simon in Theoretical Chemistry Accounts

   Article 28 May 2021
   

10. An Aromaticity Study of Localized and Non-Localized Orbitals in \(B_{3}^{{n \mp ,0}}\), \(B_{4}^{{n \mp ,0}}\), \(B_{5}^{{n \mp ,0}}\), \(B_{6}^{{n \mp ,0}}\), and \(B_{7}^{{n \mp ,0}}\) (n = 0, 1, 2) Rings

    Majid Monajjemi, Yaser Rafiee, ... Sara Shahriari in Russian Journal of Physical Chemistry A

    Article 01 January 2023
    

11. Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors

    Context

    The s-block metals dissolved in ammonia form metal–ammonia complexes with diffuse electrons which could be used for redox catalysis. In this...

    Mohammad Esmaïl Alikhani, Bruno Madebène, Bernard Silvi in Journal of Molecular Modeling

    Article 20 June 2024
    

12. Tc do** in V\(_{2}\)O\(_{5}\) as an Li-ion battery cathode to enhance the electrochemical performance: A first-principles study

    Due to the spread of wireless devices, the need to improve batteries is felt more than ever. Orthorhombic vanadium pentoxide is one of the cathodes...

    Mehdi Vejdanihemmat, Hamdollah Salehi in Journal of Solid State Electrochemistry

    Article 14 April 2023
    

13. The Periodic Table

    The development and structure of the periodic table are described, along with its relationship to properties such as ionization energy, electron...

    Robert B. Jordan in Principles of Inorganic Chemistry

    Chapter 2024
    

14. Exploring crystal structure, Hirshfeld surface and quantum mechanical attributes of symmetric thiophene Schiff base

    A novel compound (1E,1′E)-N,N′-(ethane-1,2-diyl)bis(1-(5-nitrothiophen-2-yl)methanimine) [EDNM] was synthesized from thiophene derivative in view to...

    Seher Meral, Ayşen Alaman Agar, ... V. G. Viju Kumar in Journal of the Iranian Chemical Society

    Article 08 November 2023
    

15. Synthesis, structural investigation of Schiff base endowed organyltellurium(IV) complexes: biological activities, molecular docking, quantum chemical computations and ADMET prediction

    This article describes the synthesis of 1-(((4-nitrophenyl)imino)methyl)naphthalen-2-ol Schiff base (H4NA) and its organyltellurium(IV) complexes and...

    Mahak Dalal, Amit Dubey, ... Sapana Garg in Research on Chemical Intermediates

    Article 13 June 2023
    

16. Synthesis, Structure Investigation, DFT Analysis And Dielectric Characterization of Substituted Pyridinylidenepropanedinitrile (CMHQCPP) Nanostructure: Novel Approach

    For the first time, a novel {3-cyano-5-[(1-methyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]pyridin-2(1 H )-ylidene}propanedinitrile (CMHQCPP)...

    Shimaa Abdel Halim, Magdy A. Ibrahim, ... A. A. M. Farag in Journal of Inorganic and Organometallic Polymers and Materials

    Article 03 April 2022
    

17. ANALYSIS OF LOCALIZED ORBITALS IN AZABORA DERIVATIVES OF [8] ANNULENE: IN THE VIEWPOINT OF AROMATICITY AND INDUCED RING CURRENTS

    Abstract

    The electron density distributions among a series of [ 8 ] annulene (both ions and molecules) and its azabora derivatives, including its ions...

    M. Monajjemi in Journal of Structural Chemistry

    Article 13 October 2020
    

18. Investigation of the solvent effect, regioselectivity, and the mechanism of the cycloaddition reaction between 2-chlorobenzimidazole and benzonitrile oxide

    This theoretical study, performed using density functional theory at the B3LYP/6-311+G(d,p) level, shows that the most likely route to obtain...

    Mohamed Abdoul-Hakim, Khadija El Idrissi, ... Hocine Garmes in Chemistry of Heterocyclic Compounds

    Article 01 March 2023
    

19. Application of Group Theory for Evaluating the Jahn–Teller Effect and Analyzing the Stability Structure of Boron \(({\mathbf{B}}_{{n\,\, = \,\,(3 - 7)}}^{{ \mp ,0}})\) Clusters

    Abstract

    The second order Jahn–Teller effects (SOJT) can be occurring during interactions among filled and empty MOs of the similar symmetries. By...

    M. Monajjemi in Russian Journal of Inorganic Chemistry

    Article 01 December 2021
    

20. Electronic Spectroscopy and Photoreactivity of Transition Metal Complexes: Quantum Chemistry and Wave Packet Dynamics

    The most significant developments in quantum chemistry and wave packet dynamics providing the theoretical tools to study the electronic spectroscopy...

    Chantal Daniel in Transition Metal and Rare Earth Compounds

    Chapter