Skip to main content Accessibility information
We use cookies to distinguish you from other users and to provide you with a better experience on our websites. Close this message to accept cookies or find out how to manage your cookie settings. Learn more about our Privacy Notice... [opens in a new tab]
Cambridge Open Engage home
What is Cambridge Open Engage?
ChemRxiv Home
How to Submit
Browse
About
News [opens in a new tab]

Search

Refine Search

Categories
Content Types
Published Date
Keywords
Loading...
    keywords
    • quantum chemistry computations
    Authors

    2 results in quantum chemistry computations in Keywords: quantum chemistry computations

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

    , Authors: Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao
    Version 1 posted 24 August 2020
    535
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

    , Authors: Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob
    Version 2 posted 13 December 2019
    693
    Downloads
    How to submit
    Browse
    About us
    News [opens in a new tab]
    Technology Provided By
    Cambridge University Press home
    ChemRxiv home ISSN 2573-2293 (Online) ChemRxiv Archive
    Legal Notices
    Privacy Policy
    Accessibility
    Contact and Help
    Public API
    1.0.2741