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

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

(2015) Artur Nenov et al.   FARADAY DISCUSSIONS

Two-dimensional sum-frequency generation (2D SFG) spectroscopy: summary of principles and its application to amyloid fiber monolayers

(2015) Ayanjeet Ghosh et al.   FARADAY DISCUSSIONS

Communication: Nanosecond folding dynamics of an alpha helix: Time-dependent 2D-IR cross peaks observed using polarization-sensitive dispersed pump-probe spectroscopy

(2015) Matthijs R. Panman et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Artur Nenov et al.   FARADAY DISCUSSIONS

Two-dimensional sum-frequency generation (2D SFG) spectroscopy: summary of principles and its application to amyloid fiber monolayers

(2015) Ayanjeet Ghosh et al.   FARADAY DISCUSSIONS

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

(2015) Salvatore F. Altavilla et al.   Frontiers in Chemistry

Tracking Conformational Dynamics of Polypeptides by Nonlinear Electronic Spectroscopy of Aromatic Residues: A First-Principles Simulation Study

(2014) Artur Nenov et al.   CHEMPHYSCHEM

Toward the Understanding of the Photophysics and Photochemistry of 1-Nitronaphthalene under Solar Radiation: The First Theoretical Evidence of a Photodegradation Intramolecular Rearrangement Mechanism Involving the Triplet States

(2014) Angelo Giussani   Journal of Chemical Theory and Computation

Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin

(2014) Ivan Rivalta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Relative Stability of the La and Lb Excited States in Adenine and Guanine: Direct Evidence from TD-DFT Calculations of MCD Spectra

(2014) Fabrizio Santoro et al.   Journal of Physical Chemistry Letters

Mapping the Ultrafast Dynamics of Adenine onto Its Nucleotide and Oligonucleotides by Time-Resolved Photoelectron Imaging

(2014) Adam S. Chatterley et al.   Journal of Physical Chemistry Letters

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

Base Stacking in Adenosine Dimers Revealed by Femtosecond Transient Absorption Spectroscopy

(2014) Jinquan Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Microjoule-level, tunable sub-10  fs UV pulses by broadband sum-frequency generation

(2014) Rocio Borrego Varillas et al.   OPTICS LETTERS

A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne

(2014) Javier Segarra-Martí et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extreme cross-peak 2D spectroscopy

(2014) G. D. Scholes   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Correlating the motion of electrons and nuclei with two-dimensional electronic-vibrational spectroscopy

(2014) T. A. A. Oliver 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

Excited state dynamics of DNA bases

(2013) Karl Kleinermanns et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Vibrational and electronic dynamics of nitrogen–vacancy centres in diamond revealed by two-dimensional ultrafast spectroscopy

(2013) V. M. Huxter et al.   Nature Physics

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Ab initio determination of the ionization potentials of water clusters (H2O)n (n = 2−6)

(2012) Javier Segarra-Martí et al.   JOURNAL OF CHEMICAL PHYSICS

The influence of excited state topology on wavepacket delocalization in the relaxation of photoexcited polyatomic molecules

(2012) Pascal Krause et al.   JOURNAL OF CHEMICAL PHYSICS

Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

(2012) Shu-Wei Chang et al.   Journal of Chemical Theory and Computation

On the N1–H and N3–H Bond Dissociation in Uracil by Low Energy Electrons: A CASSCF/CASPT2 Study

(2012) Israel González-Ramírez et al.   Journal of Chemical Theory and Computation

Interplay between Vibrational Energy Transfer and Excited State Deactivation in DNA Components

(2012) Brantley A. West et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Base-Stacking Disorder and Excited-State Dynamics in Single-Stranded Adenine Homo-oligonucleotides

(2012) Charlene Su et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Two-Dimensional Electronic Spectroscopy in the Ultraviolet Wavelength Range

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

MOLCAS-a software for multiconfigurational quantum chemistry calculations

(2012) Francesco Aquilante et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

How to select active space for multiconfigurational quantum chemistry?

(2011) Valera Veryazov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene

(2011) Thomas G. Schmalz et al.   JOURNAL OF CHEMICAL PHYSICS

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

Probing Ultrafast Dynamics in Adenine With Mid-UV Four-Wave Mixing Spectroscopies

(2011) Brantley A. West et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ionization potentials of adenine along the internal conversion pathways

(2011) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

(2010) Jonas Boström et al.   Journal of Chemical Theory and Computation

Ultraviolet Spectroscopy of Protein Backbone Transitions in Aqueous Solution: Combined QM and MM Simulations

(2010) Jun Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fluorescence of DNA Duplexes: From Model Helices to Natural DNA

(2010) Dimitra Markovitsi et al.   Journal of Physical Chemistry Letters

Does Stacking Restrain the Photodynamics of Individual Nucleobases?

(2010) Dana Nachtigallová et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density fitting with auxiliary basis sets from Cholesky decompositions

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

DNA Excited-State Dynamics: From Single Bases to the Double Helix

(2008) Chris T. Middleton et al.   Annual Review of Physical Chemistry

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

Ab initio determination of the electron affinities of DNA and RNA nucleobases

(2008) Daniel Roca-Sanjuán et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

A Three-State Model for the Photophysics of Guanine

(2008) Luis Serrano-Andrés et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic splitting in the excited states of DNA base homodimers and -trimers: an evaluation of short-range and Coulombic interactions

(2008) Dana Nachtigallová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS