Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Shermo: A general code for calculating molecular thermochemistry properties
T Lu, Q Chen - Computational and Theoretical Chemistry, 2021 - Elsevier
In this article, we present a stand-alone, versatile and flexible code named Shermo for
calculating various thermochemistry data. This code is compatible with various mainstream …
calculating various thermochemistry data. This code is compatible with various mainstream …
Computing vibrational spectra from ab initio molecular dynamics
M Thomas, M Brehm, R Fligg, P Vöhringer… - Physical Chemistry …, 2013 - pubs.rsc.org
We review several methods for the calculation of vibrational spectra from ab initio molecular
dynamics (AIMD) simulations and we present a new implementation in the trajectory …
dynamics (AIMD) simulations and we present a new implementation in the trajectory …
An evaluation of harmonic vibrational frequency scale factors
JP Merrick, D Moran, L Radom - The Journal of Physical Chemistry …, 2007 - ACS Publications
Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations
Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …
characterization of molecules and materials. Spectroscopic signatures retrieved in …
Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase
MP Gaigeot - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
Theoretical spectroscopy is mandatory for a precise understanding and assignment of
experimental spectra recorded at finite temperature. We review here room temperature DFT …
experimental spectra recorded at finite temperature. We review here room temperature DFT …
Crystal structure determination of the nonclassical 2-norbornyl cation
F Scholz, D Himmel, FW Heinemann, PR Schleyer… - Science, 2013 - science.org
After decades of vituperative debate over the classical or nonclassical structure of the 2-
norbornyl cation, the long-sought x-ray crystallographic proof of the bridged, nonclassical …
norbornyl cation, the long-sought x-ray crystallographic proof of the bridged, nonclassical …
Meta‐analysis of uniform scaling factors for harmonic frequency calculations
JC Zapata Trujillo… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
Vibrational frequency calculations performed under the harmonic approximation are
widespread across chemistry. However, it is well‐known that the calculated harmonic …
widespread across chemistry. However, it is well‐known that the calculated harmonic …
Improved infrared spectra prediction by DFT from a new experimental database
M Katari, E Nicol, V Steinmetz… - … A European Journal, 2017 - Wiley Online Library
This work aims to improve the computation of infrared spectra of gas‐phase cations using
DFT methods. Experimental infrared multiple photon dissociation (IRMPD) spectra for ten Zn …
DFT methods. Experimental infrared multiple photon dissociation (IRMPD) spectra for ten Zn …