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WIREs Comput Mol Sci
Impact Factor: 16.778

Spectroscopy

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Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method

Advanced Review
Yaming Yan, Yanying Liu, Tao Xing, Qiang Shi
Published Online: Aug 06 2020
DOI:10.1002/wcms.1498

Abstract Full article on Wiley Online Library:   HTML | PDF
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Advanced Review
Elfi Kraka, Wenli Zou, Yunwen Tao
Published Online: May 11 2020
DOI:10.1002/wcms.1480

Abstract Full article on Wiley Online Library:   HTML | PDF
adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods

Software Focus
Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw
Published Online: Jan 09 2020
DOI:10.1002/wcms.1462

Abstract Full article on Wiley Online Library:   HTML | PDF
VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Software Focus
Zilvinas Rinkevicius, Xin Li, Olav Vahtras, Karan Ahmadzadeh, Manuel Brand, Magnus Ringholm, Nanna Holmgaard List, Maximilian Scheurer, Mikael Scott, Andreas Dreuw, Patrick Norman
Published Online: Dec 11 2019
DOI:10.1002/wcms.1457

Abstract Full article on Wiley Online Library:   HTML | PDF
Quasistructural molecules

Advanced Review
János Sarka, Csaba Fábri, Attila G. Császár
Published Online: Jul 24 2019
DOI:10.1002/wcms.1432

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical X‐ray spectroscopy of transition metal compounds

Advanced Review
Oliver Kühn, Sergey I. Bokarev
Published Online: Jul 24 2019
DOI:10.1002/wcms.1433

Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemistry of attosecond molecular science

Advanced Review
Fernando Martín, Alicia Palacios
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

Abstract Full article on Wiley Online Library:   HTML | PDF
Different flavors of nonadiabatic molecular dynamics

Overview
Basile F. E. Curchod, Federica Agostini
Published Online: Apr 24 2019
DOI:10.1002/wcms.1417

Abstract Full article on Wiley Online Library:   HTML | PDF
Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
Roberto Di Remigio, Alexandre P. Bazanté, Ashutosh Kumar, T. Daniel Crawford
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

Abstract Full article on Wiley Online Library:   HTML | PDF
Parity violation

Advanced Review
Jürgen Stohner, Robert Berger
Published Online: Jan 02 2019
DOI:10.1002/wcms.1396

Abstract Full article on Wiley Online Library:   HTML | PDF
Electronic energy transfer in biomacromolecules

Advanced Review
Lorenzo Cupellini, Marina Corbella, Benedetta Mennucci, Carles Curutchet
Published Online: Sep 13 2018
DOI:10.1002/wcms.1392

Abstract Full article on Wiley Online Library:   HTML | PDF
Ion effect on the dynamics of water hydrogen bonding network: A theoretical and computational spectroscopy point of view

Advanced Review
Qiang Zhang, Zhijun Pan, Lu Zhang, Ruiting Zhang, Zhening Chen, Tan Jin, Tianmin Wu, Xian Chen, Wei Zhuang
Published Online: Jun 06 2018
DOI:10.1002/wcms.1373

Abstract Full article on Wiley Online Library:   HTML | PDF
The GW approximation: content, successes and limitations

Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational challenges in Astrochemistry

Advanced Review
Cristina Puzzarini, Julien Bloino, Malgorzata Biczysko
Published Online: Nov 23 2017
DOI:10.1002/wcms.1349

Abstract Full article on Wiley Online Library:   HTML | PDF
The sensing mechanism studies of the fluorescent probes with electronically excited state calculations

Advanced Review
Ke‐Li Han, Guang‐Yue Li
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
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