Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

(2016) Roberto Improta et al.   CHEMICAL REVIEWS

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

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

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions

(2016) Bess Vlaisavljevich et al.   Journal of Chemical Theory and Computation

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models

(2016) L. Martínez-Fernández et al.   Journal of Chemical Theory and Computation

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base

(2016) Lihong Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture

(2016) Sebastian Mai et al.   Journal of Physical Chemistry Letters

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

(2016) Angelo Giussani et al.   THEORETICAL CHEMISTRY ACCOUNTS

Early Events of DNA Photodamage

(2015) Wolfgang J. Schreier et al.   Annual Review of Physical Chemistry

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

(2015) Artur Nenov et al.   FARADAY DISCUSSIONS

A general method to describe intersystem crossing dynamics in trajectory surface hopping

(2015) Sebastian Mai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

(2015) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

(2015) Antonio Francés-Monerris et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

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

Photochemistry and Photophysics at Extended Seams of Conical Intersection

(2014) Lluís Blancafort   CHEMPHYSCHEM

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

(2014) Felix Plasser et al.   Journal of Chemical Theory and Computation

Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives

(2014) Akira Nakayama et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Photorelaxation Induced by Water–Chromophore Electron Transfer

(2014) Mario Barbatti   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

(2014) Martin Richter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-resolved photoelectron imaging of the isolated deprotonated nucleotides

(2014) Adam S. Chatterley et al.   Chemical Science

Ultrafast X-ray Auger probing of photoexcited molecular dynamics

(2014) B. K. McFarland et al.   Nature Communications

Excited state dynamics of DNA bases

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

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

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

(2013) Samer Gozem et al.   Journal of Chemical Theory and Computation

Tracking DNA Excited States by Picosecond-Time-Resolved Infrared Spectroscopy: Signature Band for a Charge-Transfer Excited State in Stacked Adenine–Thymine Systems

(2013) Gerard W. Doorley et al.   Journal of Physical Chemistry Letters

Multireference explicitly correlated F12 theories

(2013) Toru Shiozaki et al.   MOLECULAR PHYSICS

Photophysics of cytosine tautomers: new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations

(2013) Akira Nakayama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

(2012) Samer Gozem et al.   Journal of Chemical Theory and Computation

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

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

Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method

(2012) Toru Shiozaki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study

(2011) David Picconi et al.   CHEMPHYSCHEM

Influence of the active space on CASSCF nonadiabatic dynamics simulations

(2011) Jaroslaw J. Szymczak et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

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

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

Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study

(2011) Shohei Yamazaki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Singlet−Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

(2010) Remedios González-Luque et al.   Journal of Chemical Theory and Computation

DNA/RNA: Building Blocks of Life Under UV Irradiation

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

Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

(2010) Irene Conti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

(2010) David Asturiol et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular mechanisms of the photostability of life

(2010)   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MOLCAS 7: The Next Generation

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

Are the five natural DNA/RNA base monomers a good choice from natural selection?

(2009) Luis Serrano-Andrés et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State†

(2009) Jaroslaw J. Szymczak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics

(2009) David Asturiol et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Role of Adenine Excimers in the Photophysics of Oligonucleotides

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

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

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

Photophysics and Deactivation Pathways of Thymine

(2008) Gunther Zechmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water

(2008) Yannick Mercier et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine

(2007) Patrick M. Hare et al.   CHEMICAL PHYSICS