Recent progress of the computational 2D materials database (C2DB)
Abstract The Computational 2D Materials Database (C2DB) is a highly curated open
database organising a wealth of computed properties for more than 4000 atomically thin two …
database organising a wealth of computed properties for more than 4000 atomically thin two …
Coherent two-dimensional and broadband electronic spectroscopies
Over the past few decades, coherent broadband spectroscopy has been widely used to
improve our understanding of ultrafast processes (eg, photoinduced electron transfer, proton …
improve our understanding of ultrafast processes (eg, photoinduced electron transfer, proton …
Surface-enhanced Raman scattering
A Otto, I Mrozek, H Grabhorn… - Journal of Physics …, 1992 - iopscience.iop.org
On the basis of different types of experiments, the authors develop implicitly the model of
surface-enhanced Raman scattering (SERS) of adsorbates on metal surfaces. The long …
surface-enhanced Raman scattering (SERS) of adsorbates on metal surfaces. The long …
General time dependent approach to vibronic spectroscopy including Franck–Condon, Herzberg–Teller, and Duschinsky effects
An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra
from first principles is presented for the computation of one-photon electronic spectra …
from first principles is presented for the computation of one-photon electronic spectra …
Time-dependent quantum-mechanical methods for molecular dynamics
R Kosloff - The Journal of Physical Chemistry, 1988 - ACS Publications
I. Introduction Chemical change is brought about by the motion of electrons and nuclei within
reactingmolecules. The description of this internal motion is the subject of molecular …
reactingmolecules. The description of this internal motion is the subject of molecular …
Geometric and electronic structure/function correlations in non-heme iron enzymes
EI Solomon, TC Brunold, MI Davis, JN Kemsley… - Chemical …, 2000 - ACS Publications
In recent years, significant progress has been made in understanding the geometric and
electronic structures of the active sites of non-heme iron enzymes and the contributions of …
electronic structures of the active sites of non-heme iron enzymes and the contributions of …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Surface enhanced Raman spectroscopy of individual rhodamine 6G molecules on large Ag nanocrystals
AM Michaels, M Nirmal, LE Brus - Journal of the American …, 1999 - ACS Publications
To explore the relationship between local electromagnetic field enhancement and the large
SERS (surface enhanced Raman scattering) enhancement that enables the observation of …
SERS (surface enhanced Raman scattering) enhancement that enables the observation of …
The semiclassical way to molecular spectroscopy
EJ Heller - Accounts of Chemical Research, 1981 - ACS Publications
Eric Heller Is Professor of Chemistry at University of California, Los Ange-les. He received
his BS degree from the Universityof Minnesota in 1968 and the Ph. D. at Harvard University …
his BS degree from the Universityof Minnesota in 1968 and the Ph. D. at Harvard University …
[BUCH][B] Photodissociation dynamics: spectroscopy and fragmentation of small polyatomic molecules
R Schinke - 1995 - books.google.com
Photodissociation induced by the absorption of single photons permits the detailed study of
molecular dynamics such as the breaking of bonds, internal energy transfer and …
molecular dynamics such as the breaking of bonds, internal energy transfer and …