[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Recent experimental and theoretical developments in time-resolved X-ray spectroscopies
Capturing the evolving geometric and electronic structure in the course of a chemical
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …
reaction or biological process is the principal aim of time-resolved X-ray spectroscopies …
New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states
We present a fully analytical implementation of the core–valence separation (CVS) scheme
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …
for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for …
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Many photoinduced processes including photosynthesis and human vision happen in
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
organic molecules and involve coupled femtosecond dynamics of nuclei and electrons …
Calculating core‐level excitations and X‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the …
J Wenzel, M Wormit, A Dreuw - Journal of Computational …, 2014 - Wiley Online Library
Core‐level excitations are generated by absorption of high‐energy radiation such as X‐rays.
To describe these energetically high‐lying excited states theoretically, we have …
To describe these energetically high‐lying excited states theoretically, we have …
Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory
The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense
debate. Today, it is widely believed that its ultrafast excited state gas phase decay stems …
debate. Today, it is widely believed that its ultrafast excited state gas phase decay stems …
Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator
M Wormit, DR Rehn, PHP Harbach, J Wenzel… - Molecular …, 2014 - Taylor & Francis
The development of reliable theoretical methods and the provision of efficient computer
programs for the investigation of optical spectra and photochemistry of large molecules in …
programs for the investigation of optical spectra and photochemistry of large molecules in …
Orbital optimized density functional theory for electronic excited states
Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …
for investigation of the photophysical/photochemical properties and spectroscopic …
XABOOM: An x-ray absorption benchmark of organic molecules based on carbon, nitrogen, and oxygen 1s→ π* transitions
The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
N-Heterocyclic carbenes on close-packed coinage metal surfaces: bis-carbene metal adatom bonding scheme of monolayer films on Au, Ag and Cu
L Jiang, B Zhang, G Médard, AP Seitsonen, F Haag… - Chemical …, 2017 - pubs.rsc.org
By means of scanning tunnelling microscopy (STM), complementary density functional
theory (DFT) and X-ray photoelectron spectroscopy (XPS) we investigate the binding and …
theory (DFT) and X-ray photoelectron spectroscopy (XPS) we investigate the binding and …