Two-dimensional electronic spectroscopy (2DES) is a cutting-edge technique for investigating with high temporal resolution energy transfer, structure, and dynamics in a wide range of systems in physical chemistry, energy sciences, biophysics, and biocatalysis. However, the interpretation of 2DES is challenging and requires computational modeling. This perspective provides a roadmap for the development of computational tools that could be routinely applied to simulate 2DES spectra of multichromophoric systems active in the UV region (2DUV) using state-of-the-art ab initio electronic structure methods within a quatum mechanics/molecular mechanics (QM/MM) scheme and the sum-over-states (SOS) approach (here called SOS//QM/MM). Multiconfiguratio...
Theoretical descriptions of two-dimensional (2D) vibrational and electronic spectroscopy are present...
Understanding the effect of spectral motion on the electronic couplings in multi-chromophore systems...
We describe a new interface of the GPU parallelized Terachem electronic structure package and the Am...
none5siTwo-dimensional electronic spectroscopy (2DES) is a cutting-edge technique for investigating ...
We introduce the basic concepts of two-dimensional electronic spectroscopy (2DES) and a general theo...
We introduce the basic concepts of two-dimensional electronic spectroscopy (2DES) and a general theo...
© The Royal Society of Chemistry. The SOS//QM/MM [Rivalta et al., Int. J. Quant. Chem., 2014, 114, 8...
The SOS//QM/MM [Rivalta et al., Int. J. Quant. Chem., 2014, 114, 85] method consists of an arsenal o...
A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which ...
ABSTRACT: Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have...
Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been rece...
A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which ...
Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been rece...
none4siFirst-principles simulations of two-dimensional electronic spectroscopy in the ultraviolet re...
Two-dimensional pump-probe electronic spectroscopy is a powerful technique able to provide both high...
Theoretical descriptions of two-dimensional (2D) vibrational and electronic spectroscopy are present...
Understanding the effect of spectral motion on the electronic couplings in multi-chromophore systems...
We describe a new interface of the GPU parallelized Terachem electronic structure package and the Am...
none5siTwo-dimensional electronic spectroscopy (2DES) is a cutting-edge technique for investigating ...
We introduce the basic concepts of two-dimensional electronic spectroscopy (2DES) and a general theo...
We introduce the basic concepts of two-dimensional electronic spectroscopy (2DES) and a general theo...
© The Royal Society of Chemistry. The SOS//QM/MM [Rivalta et al., Int. J. Quant. Chem., 2014, 114, 8...
The SOS//QM/MM [Rivalta et al., Int. J. Quant. Chem., 2014, 114, 85] method consists of an arsenal o...
A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which ...
ABSTRACT: Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have...
Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been rece...
A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which ...
Two-dimensional (2D) optical spectroscopy techniques based on ultrashort laser pulses have been rece...
none4siFirst-principles simulations of two-dimensional electronic spectroscopy in the ultraviolet re...
Two-dimensional pump-probe electronic spectroscopy is a powerful technique able to provide both high...
Theoretical descriptions of two-dimensional (2D) vibrational and electronic spectroscopy are present...
Understanding the effect of spectral motion on the electronic couplings in multi-chromophore systems...
We describe a new interface of the GPU parallelized Terachem electronic structure package and the Am...