Qinghui Ge
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View article: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Open
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a su…
View article: Efficient Methods for Calculating and Analyzing Excited States in Molecular Complexes
Efficient Methods for Calculating and Analyzing Excited States in Molecular Complexes Open
Understanding excited states is vital to photochemistry and spectroscopy, yet the study of excited states from a theoretical viewpoint is often much more challenging than that of ground states due to the more complicated nature of excited …
View article: Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study
Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study Open
The relaxation from the lowest singlet excited state of the triphenylmethane dyes, crystal violet and malachite green, is studied via two-dimensional electronic-vibrational (2DEV) spectroscopy.
View article: Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations Open
We present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular interactions in delocalized excited states, especially in excimers. In the EDA procedure, excited states are treated with linear response th…
View article: Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals
Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals Open
An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states…
View article: Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations Open
Simulations of the n = 2 absorption spectra of HeN (N = 70, 150, 231, 300) clusters are reported, with nuclear configurations sampled by path integral molecular dynamics. The electronic structure is treated by a new approach, ALMO-CIS+CT, …
View article: Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters Open
We develop a local excited-state method, based on the configuration interaction singles (CIS) wave function, for large atomic and molecular clusters. This method exploits the properties of absolutely localized molecular orbitals (ALMOs), w…