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Theoretical & computational chemistry

208 studies14 in 7 days66 in 30 days

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  1. Microsolvation of Charged PAH Clusters: Modeling Interaction of Water Aggregates with Cationic Pyrene Dimer
    Héloïse Leboucher, Mathias Rapacioli, Aude Simon
    ACS Earth and Space ChemistryPeer-reviewedCC BY-NC-ND 4.0Full text1 citedTheoretical & computational chemistryHAL
  2. The Mechanism and Kinetics of the O(1D) + Ethylene Reaction: Effects of a Submerged Peak Induced by van der Waals Interactions
    Xinyi Huang, Jianuan Pan, Wei Liu +3
    JACS AuPeer-reviewedCC BY-NC-ND 4.0Full textTheoretical & computational chemistryHAL
  3. Enhanced Condensation of RNA Repeats Induced by Terahertz Oscillatory Fields
    Qin Zhang, Mariana Valério, Kaicheng Wang +4
    MoleculesPeer-reviewedCC BY 4.0Full text1 citedTheoretical & computational chemistryHAL
  4. Phospholipids that Plug the Pores of Cholesteryl Ester Transfer Protein Control Its Triglyceride Transfer
    Sukriti Sacher, Praveen Singh, Abhishek Mukherjee +6
    Computational and Structural Biotechnology JournalPeer-reviewedCC BY 4.0Full textTheoretical & computational chemistryHAL
  5. COSMO-RS prediction of hydrocarbons EACNs calibrated on the n-alkanes reference scale
    Jean-Marie Aubry, Théophile Gaudin, Andreas Klamt
    Journal of Molecular LiquidsPeer-reviewedCC BY 4.0Full textTheoretical & computational chemistryHAL
  6. Unified adiabatic and diabatic excited-state description via the ensemble-variational quantum eigensolver
    Christophe Soule, Bruno Senjean, Benjamin Lasorne
    Faraday DiscussionsPeer-reviewedCC BY-NC 4.0Full text1 citedTheoretical & computational chemistryHAL
  7. Dynamics and Structure of Molten Neodymium Titanate
    Stephen Wilke, Collin Wilkinson, Chris Benmore +2
    Journal of the American Ceramic SocietyPeer-reviewedCC BY 4.0Full textMaterials & polymersTheoretical & computational chemistryHAL
  8. Synthesis and Vibrational Identification of the Uranyl Peroxodicarbonato [UO2(O2)(CO3)2]4–: Insights into Peroxide-Carbonate Bonding from 18O Labeling, DFT, and QTAIM Analysis
    Julien Margate, Leonard Floarea, Charles Coubronne +5
    Inorganic ChemistryPeer-reviewedCC BY-NC-SA 4.0Full textPhysical chemistryTheoretical & computational chemistryHAL