On the road to polarizable embedding for femtochemistry, catalysis & more

被引：0
|
作者：
Dohn, Asmus Ougaard [1 ]
Jonsson, Elvar [1 ]
Jonsson, Hannes [1 ]
机构：
[1] Univ Iceland, Reykjavik, Iceland
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 257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：
234-PHYS
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Color Tuning in Bovine Rhodopsin through Polarizable Embedding
    Di Prima, Duccio
    Reinholdt, Peter
    Kongsted, Jacob
    JOURNAL OF PHYSICAL CHEMISTRY B, 2024, 128 (12): : 2864 - 2873
  • [22] Analytic geometric gradients for the polarizable density embedding model
    Reinholdt, Peter
    Van den Heuvel, Willem
    Kongsted, Jacob
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2023, 123 (18)
  • [23] Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model
    Jorgensen, Frederik Kamper
    Reinholdt, Peter
    Hedegard, Erik Donovan
    Kongsted, Jacob
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, : 7384 - 7393
  • [24] Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
    Norby, Morten S.
    Olsen, Jogvan Magnus Haugaard
    Steinmann, Casper
    Kongsted, Jacob
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4442 - 4451
  • [25] Response properties of embedded molecules through the polarizable embedding model
    Steinmann, Casper
    Reinholdt, Peter
    Norby, Morten Steen
    Kongsted, Jacob
    Olsen, Jogvan Magnus Haugaard
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (01)
  • [26] Fully polarizable embedding approach to chiroptical properties of aqueous solutions
    Cappelli, Chiara
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
  • [27] Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding
    Reinholdt, Peter
    Kongsted, Jacob
    Lipparini, Filippo
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (01) : 344 - 356
  • [28] Modeling magnetic circular dichroism within the polarizable embedding approach
    Morten Steen Nørby
    Sonia Coriani
    Jacob Kongsted
    Theoretical Chemistry Accounts, 2018, 137
  • [29] Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation
    Bondanza, Mattia
    Demoulin, Baptiste
    Lipparini, Filippo
    Barbatti, Mario
    Mennucci, Benedetta
    JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (38): : 6780 - 6789
  • [30] Communication: A simplified coupled-cluster Lagrangian for polarizable embedding
    Krause, Katharina
    Klopper, Wim
    JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (04):
12345