Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction
Vibrational spectroscopy is an essential tool in chemical analyses, biological assays, and
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …
studies of functional materials. Over the past decade, various coherent nonlinear vibrational …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …
an innovative new method in quantum chemistry relying on a theoretical framework very …
Single-point Hessian calculations for improved vibrational frequencies and rigid-rotor-harmonic-oscillator thermodynamics
S Spicher, S Grimme - Journal of Chemical Theory and …, 2021 - ACS Publications
The calculation of harmonic vibrational frequencies (HVF) to interpret infrared (IR) spectra
and to convert molecular energies to free energies is one of the essential steps in …
and to convert molecular energies to free energies is one of the essential steps in …
Unravelling the structural complexity of glycolipids with cryogenic infrared spectroscopy
C Kirschbaum, K Greis, E Mucha, L Kain… - Nature …, 2021 - nature.com
Glycolipids are complex glycoconjugates composed of a glycan headgroup and a lipid
moiety. Their modular biosynthesis creates a vast amount of diverse and often isomeric …
moiety. Their modular biosynthesis creates a vast amount of diverse and often isomeric …
Quantitative assessment of tetrel bonding utilizing vibrational spectroscopy
D Sethio, V Oliveira, E Kraka - Molecules, 2018 - mdpi.com
A set of 35 representative neutral and charged tetrel complexes was investigated with the
objective of finding the factors that influence the strength of tetrel bonding involving single …
objective of finding the factors that influence the strength of tetrel bonding involving single …
Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
The interpretation of molecular vibrational spectroscopic signals in terms of atomic motion is
essential to understand molecular mechanisms and for chemical characterization. The …
essential to understand molecular mechanisms and for chemical characterization. The …
[HTML][HTML] Determining internal coordinate sets for optimal representation of molecular vibration
Arising from the harmonic approximation in solving the vibrational Schrödinger equation,
normal modes dissect molecular vibrations into distinct degrees of freedom. Normal modes …
normal modes dissect molecular vibrations into distinct degrees of freedom. Normal modes …
Vibrational density matrix renormalization group
Variational approaches for the calculation of vibrational wave functions and energies are a
natural route to obtain highly accurate results with controllable errors. Here, we demonstrate …
natural route to obtain highly accurate results with controllable errors. Here, we demonstrate …
Benchmarking the computational costs and quality of vibrational spectra from ab initio simulations
S Taherivardanjani, R Elfgen… - Advanced Theory …, 2022 - Wiley Online Library
The scaling behavior of ab initio molecular dynamics simulations for the different size bulk
systems of liquid methanol is presented and thereby the characteristics of every system …
systems of liquid methanol is presented and thereby the characteristics of every system …