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WIREs Comput Mol Sci
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Theoretical and Physical Chemistry

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Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

Advanced Review
Dean J. Tantillo
Published Online: Nov 20 2019
DOI:10.1002/wcms.1453

Abstract Full article on Wiley Online Library:   HTML | PDF
A modern challenge of polymer physics: Novel ways to study, interpret, and reconstruct chromatin structure

Advanced Review
Luca Fiorillo, Simona Bianco, Andrea Esposito, Mattia Conte, Renato Sciarretta, Francesco Musella, Andrea M. Chiariello
Published Online: Nov 16 2019
DOI:10.1002/wcms.1454

Abstract Full article on Wiley Online Library:   HTML | PDF
Surface hopping methods for nonadiabatic dynamics in extended systems

Advanced Review
Linjun Wang, Jing Qiu, Xin Bai, Jiabo Xu
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435

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

Advanced Review
Attila G. Császár, Csaba Fábri, János Sarka
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
Sergey I. Bokarev, Oliver Kühn
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
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

Advanced Review
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
Published Online: May 31 2019
DOI:10.1002/wcms.1419

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

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

Abstract Full article on Wiley Online Library:   HTML | PDF
Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

Software Focus
Orestis Alexiadis, Nikolaos Cheimarios, Loukas D. Peristeras, Andreas Bick, Vlasis G. Mavrantzas, Doros N. Theodorou, Jörg‐Rüdiger Hill, Xenophon Krokidis
Published Online: Apr 03 2019
DOI:10.1002/wcms.1414

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

Advanced Review
T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio
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
Exploring high‐dimensional free energy landscapes of chemical reactions

Focus Article
Shalini Awasthi, Nisanth N. Nair
Published Online: Nov 16 2018
DOI:10.1002/wcms.1398

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
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes

Advanced Review
Matthias Heyden
Published Online: Aug 30 2018
DOI:10.1002/wcms.1390

Abstract Full article on Wiley Online Library:   HTML | PDF
Reactive molecular dynamics: From small molecules to proteins

Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386

Abstract Full article on Wiley Online Library:   HTML | PDF
The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials

Advanced Review
Yu‐Chen Wang, Yaling Ke, Yi Zhao
Published Online: Jul 24 2018
DOI:10.1002/wcms.1375

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
Nonadiabatic dynamics: The SHARC approach

Advanced Review
Sebastian Mai, Philipp Marquetand, Leticia González
Published Online: May 09 2018
DOI:10.1002/wcms.1370

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

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐to‐state photodissociation dynamics of the water molecule

Advanced Review
Xixi Hu, Linsen Zhou, Daiqian Xie
Published Online: Nov 17 2017
DOI:10.1002/wcms.1350

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
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules

Advanced Review
Wei Wang, Siqin Cao, Lizhe Zhu, Xuhui Huang
Published Online: Oct 06 2017
DOI:10.1002/wcms.1343

Abstract Full article on Wiley Online Library:   HTML | PDF
Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Advanced Review
P. Hu, Hai‐Feng Wang, Yu Mao
Published Online: Jun 05 2017
DOI:10.1002/wcms.1321

Abstract Full article on Wiley Online Library:   HTML | PDF
State‐to‐state quantum reactive scattering in four‐atom systems

Advanced Review
Hua Guo, Bin Zhao
Published Online: Feb 09 2017
DOI:10.1002/wcms.1301

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300

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
Optimal reaction coordinates

Advanced Review
Polina V. Banushkina, Sergei V. Krivov
Published Online: Aug 10 2016
DOI:10.1002/wcms.1276

Abstract Full article on Wiley Online Library:   HTML | PDF
Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Advanced Review
Àngels González‐Lafont, José M. Lluch
Published Online: May 31 2016
DOI:10.1002/wcms.1268

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
A computational chemist's guide to accurate thermochemistry for organic molecules

Advanced Review
Amir Karton
Published Online: Feb 15 2016
DOI:10.1002/wcms.1249

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
Structure and water oxidation activity of 3d metal oxides

Advanced Review
Ye‐Fei Li, Zhi‐Pan Liu
Published Online: Dec 28 2015
DOI:10.1002/wcms.1236

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
Second generation Car–Parrinello molecular dynamics

Advanced Review
Thomas D. Kühne
Published Online: Aug 12 2014
DOI:10.1002/wcms.1176

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics out of equilibrium: mechanics and measurables

Advanced Review
Alexander V. Popov, Rigoberto Hernandez
Published Online: Jul 15 2014
DOI:10.1002/wcms.1190

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
The many faces of halogen bonding: a review of theoretical models and methods

Advanced Review
Sebastian Kozuch, F. Matthias Bickelhaupt, William L. Jorgensen, Mariela J. Pavan, Patric Schyman, Lando P. Wolters
Published Online: Jun 09 2014
DOI:10.1002/wcms.1189

Abstract Full article on Wiley Online Library:   HTML | PDF
Theory and simulation of atom tunneling in chemical reactions

Overview
Johannes Kästner
Published Online: Aug 20 2013
DOI:10.1002/wcms.1165

Abstract Full article on Wiley Online Library:   HTML | PDF
Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

Advanced Review
Manikandan Paranjothy, Rui Sun, Yu Zhuang, William L. Hase
Published Online: Nov 16 2012
DOI:10.1002/wcms.1132

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
Studying molecular quantum dynamics with the multiconfiguration time‐dependent Hartree method

Advanced Review
Hans‐Dieter Meyer
Published Online: Sep 07 2011
DOI:10.1002/wcms.87

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
Nonadiabatic dynamics with trajectory surface hopping method

Advanced Review
Mario Barbatti
Published Online: May 06 2011
DOI:10.1002/wcms.64

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

Overview
Michael L. McKee
Published Online: Apr 25 2011
DOI:10.1002/wcms.47

Abstract Full article on Wiley Online Library:   HTML | PDF
Excited‐state dynamics

Overview
Benjamin Lasorne, Graham A. Worth, Michael A. Robb
Published Online: Feb 03 2011
DOI:10.1002/wcms.26

Abstract Full article on Wiley Online Library:   HTML | PDF
The Cope rearrangement—the first born of a great family

Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17

Abstract Full article on Wiley Online Library:   HTML | PDF
Organocatalysis: Cinchona catalysts

Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2

Abstract Full article on Wiley Online Library:   HTML | PDF
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