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 …
Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase
The purpose of this review is to demonstrate advances, challenges and perspectives of
quantum chemical approaches in molecular spectroscopy of the condensed phase …
quantum chemical approaches in molecular spectroscopy of the condensed phase …
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
transition energies) for medium-and large-sized molecular systems beyond the harmonic …
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
S Grimme, M Steinmetz - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
A benchmark set of 25 rotational constants measured in the gas phase for nine molecules
(termed ROT25) was compiled from available experimental data. The medium-sized …
(termed ROT25) was compiled from available experimental data. The medium-sized …
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: a Joint Venture of Machine Learning, Quantum Chemistry, and Rotational …
The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …
integration of high resolution spectroscopy and quantum mechanical computations. We …
Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil–water complexes and uracil dimers
T Fornaro, D Burini, M Biczysko… - The Journal of physical …, 2015 - ACS Publications
Hydrogen-bonding interactions lead to significant changes in the infrared (IR) spectrum, like
frequency shifts of the order of magnitude of hundreds of cm–1 and increases of IR intensity …
frequency shifts of the order of magnitude of hundreds of cm–1 and increases of IR intensity …
Accuracy and reliability in the simulation of vibrational spectra: A comprehensive benchmark of energies and intensities issuing from generalized vibrational …
Vibrational spectroscopy represents an active frontier for the identification and
characterization of molecular species in the context of astrochemistry and astrobiology. As …
characterization of molecular species in the context of astrochemistry and astrobiology. As …
Perturb-then-diagonalize vibrational engine exploiting curvilinear internal coordinates
The present paper is devoted to the implementation and validation of a second-order
perturbative approach to anharmonic vibrations, followed by variational treatment of strong …
perturbative approach to anharmonic vibrations, followed by variational treatment of strong …
Anharmonic effects on vibrational spectra intensities: infrared, Raman, vibrational circular dichroism, and Raman optical activity
The aim of this paper is 2-fold. First, we want to report the extension of our virtual
multifrequency spectrometer (VMS) to anharmonic intensities for Raman optical activity …
multifrequency spectrometer (VMS) to anharmonic intensities for Raman optical activity …
A VPT2 route to near-infrared spectroscopy: The role of mechanical and electrical anharmonicity
J Bloino - The Journal of Physical Chemistry A, 2015 - ACS Publications
Following the previous developments to simulate fully anharmonic spectra within the
vibrational second-order perturbation level of theory [J. Chem. Phys. 2012, 126, 134108], an …
vibrational second-order perturbation level of theory [J. Chem. Phys. 2012, 126, 134108], an …