On the Simulation of Two-dimensional Electronic Spectroscopy of Indole-containing Peptides

The IPEA dilemma in CASPT2

(2017) J. Patrick Zobel et al.   Chemical Science

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate

(2016) Quansong Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation

(2016) Martin Richter et al.   Journal of Chemical Theory and Computation

Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra

(2016) Angelo Giussani et al.   THEORETICAL CHEMISTRY ACCOUNTS

Explaining Level Inversion of the Laand LbStates of Indole and Indole Derivatives in Polar Solvents

(2015) Daria Brisker-Klaiman et al.   CHEMPHYSCHEM

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

(2015) Artur Nenov et al.   FARADAY DISCUSSIONS

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

(2015) Artur Nenov et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

(2015) Artur Nenov et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvent-Dependent Dynamics of a Series of Rhenium Photoactivated Catalysts Measured with Ultrafast 2DIR

(2015) Laura M. Kiefer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Two-Dimensional Near Ultraviolet (2DNUV) Spectroscopic Probe of Structural-Dependent Exciton Dynamics in a Protein

(2015) Jun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complex II at Ambient Temperature: A Joint Experimental and Theoretical Study

(2015) Hong-Guang Duan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the origin of oscillations in two-dimensional spectra of excitonically-coupled molecular systems

(2015) Hong-Guang Duan et al.   NEW JOURNAL OF PHYSICS

Spectral lineshapes in nonlinear electronic spectroscopy

(2015) Artur Nenov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient tool to calculate two-dimensional optical spectra for photoactive molecular complexes

(2015) Hong-Guang Duan et al.   PHYSICAL REVIEW E

Probing deactivation pathways of DNA nucleobases by two-dimensional electronic spectroscopy: first principles simulations

(2015) Artur Nenov et al.   FARADAY DISCUSSIONS

Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian

(2014) Artur Nenov et al.   Journal of Physical Chemistry Letters

Signatures of the Protein Folding Pathway in Two-Dimensional Ultraviolet Spectroscopy

(2014) Jun Jiang et al.   Journal of Physical Chemistry Letters

Structural motif of polyglutamine amyloid fibrils discerned with mixed-isotope infrared spectroscopy

(2014) L. E. Buchanan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

(2014) Artur Nenov et al.   Computational and Theoretical Chemistry

Ab initiosimulations of two-dimensional electronic spectra: The SOS//QM/MM approach

(2013) Ivan Rivalta et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Surface hopping modeling of two-dimensional spectra

(2013) Roel Tempelaar et al.   JOURNAL OF CHEMICAL PHYSICS

Combined Theoretical and Experimental Study of the Photophysics of Asulam

(2013) Angelo Giussani et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculating Two-Dimensional Spectra with the Mixed Quantum-Classical Ehrenfest Method

(2013) C. P. van der Vegte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonequilibrium dynamics of helix reorganization observed by transient 2D IR spectroscopy

(2013) M. J. Tucker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Two-Dimensional Electronic Spectroscopy in the Ultraviolet Wavelength Range

(2012) Brantley A. West et al.   Journal of Physical Chemistry Letters

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

(2011) Angelo Giussani et al.   Journal of Chemical Theory and Computation

Two-Dimensional Fourier Transform Spectroscopy of Adenine and Uracil Using Shaped Ultrafast Laser Pulses in the Deep UV

(2011) Chien-hung Tseng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Two-dimensional near-ultraviolet spectroscopy of aromatic residues in amyloid fibrils: a first principles study

(2010) Jun Jiang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges

(2009) Wei Zhuang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives

(2009) Darius Abramavicius et al.   CHEMICAL REVIEWS

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Coherent Two-Dimensional Optical Spectroscopy

(2008) Minhaeng Cho   CHEMICAL REVIEWS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Electron Correlations in Molecules by Two-Dimensional Coherent Optical Spectroscopy

(2008) Zhenyu Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY