Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Structure of condensed phase peptides: insights from vibrational circular dichroism and Raman optical activity techniques
TA Keiderling - Chemical reviews, 2020 - ACS Publications
Peptides and proteins are naturally chiral molecular systems so that sensing their structure
and conformation with chirality-based spectral methods is an obvious and long-used …
and conformation with chirality-based spectral methods is an obvious and long-used …
[图书][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
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 …
[HTML][HTML] Localizing normal modes in large molecules
We show how vibrational spectra obtained from quantum chemical calculations can be
analyzed by transforming the calculated normal modes contributing to a certain band in the …
analyzed by transforming the calculated normal modes contributing to a certain band in the …
Recent advancement in the field of two-dimensional correlation spectroscopy
I Noda - Journal of Molecular Structure, 2008 - Elsevier
The recent advancement in the field of 2D correlation spectroscopy is reviewed with the
emphasis on a number of papers published during the last two years. Topics covered by this …
emphasis on a number of papers published during the last two years. Topics covered by this …
Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy
J Neugebauer - Physics reports, 2010 - Elsevier
Spectroscopy forms the bridge between theory and experiment in the analysis of structure,
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …
Ghost transmission: How large basis sets can make electron transport calculations worse
The Landauer approach has proven to be an invaluable tool for calculating the electron
transport properties of single molecules, especially when combined with a nonequilibrium …
transport properties of single molecules, especially when combined with a nonequilibrium …
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 …
Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes
The analysis and interpretation of the vibrational spectra of complex (bio) molecular
systems, such as polypeptides and proteins, requires support from quantum‐chemical …
systems, such as polypeptides and proteins, requires support from quantum‐chemical …