Fully polarizable embedding model for molecular spectroscopy of aqueous solutions

被引：0
|
作者：
Cappelli, Chiara [1 ]
机构：
[1] Scuola Normale Super Pisa, Classe Sci, Pisa, Italy
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 258卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
375-PHYS
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Fully polarizable embedding approach to chiroptical properties of aqueous solutions
    Cappelli, Chiara
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
  • [2] A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
    Giovannini, Tommaso
    Ambrosetti, Matteo
    Cappelli, Chiara
    THEORETICAL CHEMISTRY ACCOUNTS, 2018, 137 (06)
  • [3] A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
    Tommaso Giovannini
    Matteo Ambrosetti
    Chiara Cappelli
    Theoretical Chemistry Accounts, 2018, 137
  • [4] Molecular Properties through Polarizable Embedding
    Olsen, Jogvan Magnus Haugaard
    Kongsted, Jacob
    ADVANCES IN QUANTUM CHEMISTRY, VOL. 61, 2011, 61 : 107 - 143
  • [5] Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
    Dundas, Karen Oda Hjorth Minde
    Beerepoot, Maarten T. P.
    Ringholm, Magnus
    Reine, Simen
    Bast, Radovan
    List, Nanna Holmgaard
    Kongsted, Jacob
    Ruud, Kenneth
    Olsen, Jogvan Magnus Haugaard
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (06) : 3599 - 3617
  • [6] Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions
    Di Remigio, Roberto
    Giovannini, Tommaso
    Ambrosetti, Matteo
    Cappelli, Chiara
    Frediani, Luca
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (07) : 4056 - 4068
  • [7] Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model
    Van den Heuvel, Willem
    Reinholdt, Peter
    Kongsted, Jacob
    JOURNAL OF PHYSICAL CHEMISTRY B, 2023, 127 (14): : 3248 - 3256
  • [8] Molecular spectroscopy of aqueous solutions: a theoretical perspective
    Giovannini, Tommaso
    Egidi, Franco
    Cappelli, Chiara
    CHEMICAL SOCIETY REVIEWS, 2020, 49 (16) : 5664 - 5677
  • [9] Properties of the polarizable MARTINI water model: A comparative study for aqueous electrolyte solutions
    Voegele, Martin
    Holm, Christian
    Smiatek, Jens
    JOURNAL OF MOLECULAR LIQUIDS, 2015, 212 : 103 - 110
  • [10] Fully-flexible polarizable water model for classical and multiscale molecular dynamics simulations
    Biswas, Pradip K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 238
12345