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WIREs Comput Mol Sci
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Spectroscopy

The sensing mechanism studies of the fluorescent probes with electronically excited state calculations

Advanced Review
Guang‐Yue Li, Ke‐Li Han
Published Online: Nov 17 2017
DOI:10.1002/wcms.1351

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical modeling of surface and tip‐enhanced Raman spectroscopies

Advanced Review
Wei Hu, Sai Duan, Yi Luo
Published Online: Dec 23 2016
DOI:10.1002/wcms.1293

Abstract Full article on Wiley Online Library:   HTML | PDF
GW method and Bethe–Salpeter equation for calculating electronic excitations

Advanced Review
Xia Leng, Fan Jin, Min Wei, Yuchen Ma
Published Online: May 05 2016
DOI:10.1002/wcms.1265

Abstract Full article on Wiley Online Library:   HTML | PDF
Going beyond the vertical approximation with time‐dependent density functional theory

Advanced Review
Fabrizio Santoro, Denis Jacquemin
Published Online: Apr 22 2016
DOI:10.1002/wcms.1260

Abstract Full article on Wiley Online Library:   HTML | PDF
Mixing of intermolecular and intramolecular vibrations in optical phonon modes: terahertz spectroscopy and solid‐state density functional theory

Advanced Review
Feng Zhang, Houng‐Wei Wang, Keisuke Tominaga, Michitoshi Hayashi
Published Online: Mar 31 2016
DOI:10.1002/wcms.1256

Abstract Full article on Wiley Online Library:   HTML | PDF
The virtual multifrequency spectrometer: a new paradigm for spectroscopy

Advanced Review
Vincenzo Barone
Published Online: Jan 22 2016
DOI:10.1002/wcms.1238

Abstract Full article on Wiley Online Library:   HTML | PDF
Boron nitride materials: an overview from 0D to 3D (nano)structures

Overview
Raul Arenal, Alejandro Lopez‐Bezanilla
Published Online: Apr 30 2015
DOI:10.1002/wcms.1219

Abstract Full article on Wiley Online Library:   HTML | PDF
Addressing the stereochemistry of complex organic molecules by density functional theory‐ NMR

Advanced Review
Alessandro Bagno, Giacomo Saielli
Published Online: Dec 17 2014
DOI:10.1002/wcms.1214

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum electrodynamics effects in atoms and molecules

Advanced Review
A. Salam
Published Online: Dec 05 2014
DOI:10.1002/wcms.1211

Abstract Full article on Wiley Online Library:   HTML | PDF
Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules

Advanced Review
Michael Filatov
Published Online: Nov 17 2014
DOI:10.1002/wcms.1209

Abstract Full article on Wiley Online Library:   HTML | PDF
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

Advanced Review
Andreas Dreuw, Michael Wormit
Published Online: Sep 26 2014
DOI:10.1002/wcms.1206

Abstract Full article on Wiley Online Library:   HTML | PDF
Electronic structure of conducting organic polymers: insights from time‐dependent density functional theory

Advanced Review
Ulrike Salzner
Published Online: Jul 07 2014
DOI:10.1002/wcms.1194

Abstract Full article on Wiley Online Library:   HTML | PDF
Local modes in vibration–rotation spectroscopy

Advanced Review
Per Jensen
Published Online: Jan 17 2012
DOI:10.1002/wcms.1089

Abstract Full article on Wiley Online Library:   HTML | PDF
Accurate variational calculations for line lists to model the vibration–rotation spectra of hot astrophysical atmospheres

Advanced Review
Jonathan Tennyson
Published Online: Oct 31 2011
DOI:10.1002/wcms.94

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing ro‐vibrational spectra of van der Waals molecules

Advanced Review
Tucker Carrington, Xiao‐Gang Wang
Published Online: Aug 17 2011
DOI:10.1002/wcms.73

Abstract Full article on Wiley Online Library:   HTML | PDF
NMR spectroscopy: quantum‐chemical calculations

Advanced Review
Michael Bühl, Tanja van Mourik
Published Online: May 11 2011
DOI:10.1002/wcms.63

Abstract Full article on Wiley Online Library:   HTML | PDF

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