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

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

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

(2015) Javier Segarra-Martí et al.   Journal of Chemical Theory and Computation

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

Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation

(2015) Franziska Buchner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spectral lineshapes in nonlinear electronic spectroscopy

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

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

(2015) Artur Nenov 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

Benchmarking coupled cluster methods on singlet excited states of nucleobases

(2014) Dániel Kánnár et al.   JOURNAL OF MOLECULAR MODELING

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

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

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

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

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

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

Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: Excited-state QM/MM molecular dynamics simulations

(2013) Akira Nakayama et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Studies on the Building Blocks of DNA. 3. Watson–Crick and Stacked Base Pairs

(2013) Péter G. Szalay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Formation Mechanism of the Thymine–Thymine (6–4) Adduct

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

Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region

(2012) Péter G. Szalay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases

(2012) Péter G. Szalay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Two-Dimensional Electronic Spectroscopy in the Ultraviolet Wavelength Range

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

Photoinduced Damage to Cellular DNA: Direct and Photosensitized Reactions†

(2012) Jean Cadet et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Melanoma induction by ultraviolet A but not ultraviolet B radiation requires melanin pigment

(2012) Frances P. Noonan et al.   Nature Communications

MOLCAS-a software for multiconfigurational quantum chemistry calculations

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

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

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

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects

(2011) Igor Schapiro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

(2011) Daniel Roca-Sanjuán et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

(2010) Vicenta Sauri et al.   Journal of Chemical Theory and Computation

Excited-State Energies and Electronic Couplings of DNA Base Dimers

(2010) Christopher R. Kozak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DNA/RNA: Building Blocks of Life Under UV Irradiation

(2010) Thomas Gustavsson et al.   Journal of Physical Chemistry Letters

Fluorescence of DNA Duplexes: From Model Helices to Natural DNA

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

Fluorescence of Natural DNA: From the Femtosecond to the Nanosecond Time Scales

(2010) Ignacio Vayá et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

The Role of Adenine Excimers in the Photophysics of Oligonucleotides

(2009) Gloria Olaso-González et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Excited states of the water molecule: Analysis of the valence and Rydberg character

(2008) Mercedes Rubio et al.   JOURNAL OF CHEMICAL PHYSICS

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

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber 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