Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids
- 1 May 2020
- journal article
- review article
- Published by Springer Science and Business Media LLC in Journal of Infrared, Millimeter, and Terahertz Waves
- Vol. 41 (5), 491-528
- https://doi.org/10.1007/s10762-019-00648-3
Abstract
No abstract availableThis publication has 193 references indexed in Scilit:
- Intermolecular Vibrations in Hydrophobic Amino Acid Crystals: Experiments and CalculationsThe Journal of Physical Chemistry B, 2013
- Calculation of Infrared/Raman Spectra and Dielectric Properties of Various Crystalline Poly(lactic acid)s by Density Functional Perturbation Theory (DFPT) MethodThe Journal of Physical Chemistry B, 2012
- Prediction of the Unknown Crystal Structure of Creatine Using Fully Quantum Mechanical MethodsCrystal Growth & Design, 2011
- CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fieldsJournal of Computational Chemistry, 2009
- GROMACS: Fast, flexible, and freeJournal of Computational Chemistry, 2005
- Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approachComputer Physics Communications, 2005
- Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulationsJournal of Computational Chemistry, 2004
- All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B, 1998
- GROMACS: A message-passing parallel molecular dynamics implementationComputer Physics Communications, 1995
- Filtering molecular dynamics trajectories to reveal low-frequency collective motions: Phospholipase A2Journal of Molecular Biology, 1989