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 …
Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Advances in molecular structure and interaction studies using near-infrared spectroscopy
MA Czarnecki, Y Morisawa, Y Futami, Y Ozaki - Chemical reviews, 2015 - ACS Publications
Near-infrared (NIR) spectroscopy involves the spectral region of 12 500− 4000 cm− 1 (800−
2500 nm). This is the region where bands due to electronic transitions as well as those due …
2500 nm). This is the region where bands due to electronic transitions as well as those due …
Vibrational coupled cluster theory
O Christiansen - The Journal of chemical physics, 2004 - pubs.aip.org
The theory and first implementation of a vibrational coupled cluster VCC method for
calculations of the vibrational structure of molecules is presented. Different methods for …
calculations of the vibrational structure of molecules is presented. Different methods for …
Hardware efficient quantum algorithms for vibrational structure calculations
We introduce a framework for the calculation of ground and excited state energies of
bosonic systems suitable for near-term quantum devices and apply it to molecular …
bosonic systems suitable for near-term quantum devices and apply it to molecular …
Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates
This article presents a general computational approach for efficient simulations of
anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational …
anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational …
A perspective on the investigation of spectroscopy and kinetics of complex molecular systems with semiclassical approaches
In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and …
The unbiased comparison between theory and experiment requires approaches more
sophisticated than the basic harmonic-oscillator rigid-rotor model, for taking into account …
sophisticated than the basic harmonic-oscillator rigid-rotor model, for taking into account …
Optimizing the number of measurements for vibrational structure on quantum computers: coordinates and measurement schemes
M Majland, RB Jensen, MG Højlund, NT Zinner… - Chemical …, 2023 - pubs.rsc.org
One of the primary challenges prohibiting demonstrations of practical quantum advantages
for near-term devices amounts to excessive measurement overheads for estimating relevant …
for near-term devices amounts to excessive measurement overheads for estimating relevant …
[LIBRO][B] Vibrational configuration interaction theory
B Schröder, G Rauhut, JM Bowman - 2022 - books.google.com
The time-independent variational calculation of transition energies for non-rotating
molecules is an attractive route for investigating vibrational spectra as it is not bound to a …
molecules is an attractive route for investigating vibrational spectra as it is not bound to a …