.. vibrav documentation master file, created by
   sphinx-quickstart on Tue Apr  7 12:11:13 2020.
   You can adapt this file completely to your liking, but it should at least
   contain the root `toctree` directive.

Welcome to the VIBRational AVeraging (VIBRAV) documentation!
============================================================

Examples:
---------
.. toctree::
   :maxdepth: 2
   :glob:

   examples/*

Code index:
-----------

.. include:: modules.txt

Research Publications using code:
---------------------------------

- Morgante, P; Ludowieg, H D; Autschbach, J.
  "Comparative Study of Vibrational Raman Optical Activity with
  Different Time-Dependent Density Functional Approximations:
  The VROA36 Database"
  *J. Phys. Chem. A* **2022**, 126 (19), 2909-2927.
  DOI: `10.1021/acs.jpca.2c00951 <https://doi.org/10.1021/acs.jpca.2c00951>`_
- Atzori, M; Ludowieg, H D; et. al.
  "Validation of microscopic magnetochiral dichroism theory"
  *Sci. Adv.* **2021**, 7, eabg2859.
  DOI: `10.1126/sciadv.abg2859 <https://doi.org/10.1126/sciadv.abg2859>`_
- Ganguly, G; Ludowieg, H D; Autshbach, J.
  "Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed
  5f-to-6d and Charge-Transfer Transitions in
  [UX\ :sub:`6`]\ :sup:`n-` (X = Cl, Br; n = 1, 2)"
  *J. Chem. Theory Comput.* **2020**, 16 (8), 5189-5202.
  DOI: `10.1021/acs.jctc.0c00386 <https://doi.org/10.1021/acs.jctc.0c00386>`_
- Abella, L; Ludowieg, H D; Autschbach, J.
  "Theoretical study of the Raman optical activity spectra of
  [M(en)\ :sub:`3`]\ :sup:`3+` with M = Co, Rh"
  *Chirality* **2020**, 32 (6), 741-752.
  DOI: `10.1002/chir.23194 <https://doi.org/10.1002/chir.23194>`_

How to cite:
------------

- Ludowieg, H D. "Vibrav: a tool for vibrational averaging"
  https://github.com/herbertludowieg/vibrav
- Mort, B C; Autschbach, J.
  "Magnitude of Zero-Point Vibrational Corrections to Optical
  Rotation in Rigid Organic Molecules:  A Time-Dependent Density
  Functional Study"
  *J. Phys. Chem. A* **2005**, 109, 38, 8617-8623.
  DOI: `10.1021/jp051685y <https://doi.org/10.1021/jp051685y>`_

Zero-point vibrational corrections:
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
- Mort, B C; Autschbach, J.
  "Magnitude of Zero-Point Vibrational Corrections to Optical
  Rotation in Rigid Organic Molecules:  A Time-Dependent Density
  Functional Study"
  *J. Phys. Chem. A* **2005**, 109, 38, 8617-8623.
  DOI: `10.1021/jp051685y <https://doi.org/10.1021/jp051685y>`_

Vibronic Coupling:
^^^^^^^^^^^^^^^^^^

- Heit, Y N; Gendron, F; Autschbach, J.
  "Calculation of Dipole-Forbidden 5f Absorption Spectra of
  Uranium(V) Hexa-Halide Complexes"
  *J. Phys. Chem. Lett.* **2018**, 9, 4, 887-894.
  DOI: `10.1021/acs.jpclett.7b03441 <https://doi.org/10.1021/acs.jpclett.7b03441>`_
- Ganguly, G; Ludowieg, H D; Autschbach, J.
  "Ab Initio Study of Vibronic and Magnetic 5f-to-5f and
  Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in
  [UX\ :sub:`6`]\ :sup:`n-` (X = Cl, Br; n = 1, 2)"
  *J. Chem. Theory Comput.* **2020**, 16, 8, 5189-5202.
  DOI: `10.1021/acs.jctc.0c00386 <https://doi.org/10.1021/acs.jctc.0c00386>`_

Vibrational Raman Optical Activity:
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

- Abella, L; Ludowieg, H D; Autschbach, J.
  "Theoretical study of the Raman optical activity spectra of
  [M(en)\ :sub:`3`]\ :sup:`3+` with M = Co, Rh"
  *Chirality* **2020**, 32 (6), 741-752.
  DOI: `10.1002/chir.23194 <https://doi.org/10.1002/chir.23194>`_
- Krausbeck, F; Autschbach, J; Reiher, M.
  "Calculated Resonance Vibrational Raman Optical Activity
  Spectra of Naproxen and Ibuprofen"
  *J. Phys. Chem. A* **2016**, 120, 49, 9740-9748.
  DOI: `10.1021/acs.jpca.6b09975 <https://doi.org/10.1021/acs.jpca.6b09975>`_
- Jensen, L; Autschbach, J; Krykunov, M.
  "Resonance vibrational Raman optical activity: A
  time-dependent density functional theory approach"
  *J. Chem. Phys.* **2007**, 127, 134101.
  DOI: `10.1063/1.2768533 <https://doi.org/10.1063/1.2768533>`_

Indices and tables
------------------

* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`