Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems

(2021) Sarai Dery Folkestad et al.   Journal of Chemical Theory and Computation

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

(2021) Daniil A. Fedotov et al.   Journal of Chemical Theory and Computation

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

(2021) Shota Tsuru et al.   Structural Dynamics-US

Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases

(2021) James A. Green et al.   MOLECULES

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(2021) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation

(2021) Valeriu Scutelnic et al.   Nature Communications

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

(2020) Sarai D. Folkestad et al.   JOURNAL OF CHEMICAL PHYSICS

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

(2020) Shuming Bai et al.   JOURNAL OF MOLECULAR MODELING

Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study

(2020) Martha Yaghoubi Jouybari et al.   Journal of Chemical Theory and Computation

Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations

(2020) Sarai Dery Folkestad et al.   Journal of Chemical Theory and Computation

Unveiling Excited-State Chirality of Binaphthols by Femtosecond Circular Dichroism and Quantum Chemical Calculations

(2019) Marco Schmid et al.   Journal of Physical Chemistry Letters

Ultrafast Spectroscopy: State of the Art and Open Challenges

(2019) Margherita Maiuri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations

(2018) Javier Segarra-Martí et al.   THEORETICAL CHEMISTRY ACCOUNTS

Recent advances in multidimensional ultrafast spectroscopy

(2018) Thomas A. A. Oliver   Royal Society Open Science

Multistate coupled quantum dynamics of photoexcited cytosine in gas-phase: Nonadiabatic absorption spectrum and ultrafast internal conversions

(2018) Yanli Liu et al.   CHEMICAL PHYSICS

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: A Coupled Cluster Study in Vacuo and in Aqueous Solution

(2018) Sarah Karbalaei Khani et al.   Journal of Chemical Theory and Computation

Is UV-Induced Electron-Driven Proton Transfer Active in a Chemically Modified A·T DNA Base Pair?

(2017) Katharina Röttger et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides

(2017) Ana Julieta Pepino et al.   Journal of Physical Chemistry Letters

Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge

(2017) Aditi Bhattacherjee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy

(2017) L. Martínez-Fernández et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

(2017) David N. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2016) Roberto Improta et al.   CHEMICAL REVIEWS

Probing the excited state relaxation dynamics of pyrimidine nucleosides in chloroform solution

(2016) Katharina Röttger et al.   FARADAY DISCUSSIONS

Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]

(2016) Sonia Coriani et al.   JOURNAL OF CHEMICAL PHYSICS

Self-trapping and excited state absorption in fluorene homo-polymer and copolymers with benzothiadiazole and tri-phenylamine

(2016) Jean-Christophe Denis et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2016) Angelo Giussani et al.   THEORETICAL CHEMISTRY ACCOUNTS

Probing the excited state relaxation dynamics of pyrimidine nucleosides in chloroform solution

(2016) Katharina Röttger et al.   FARADAY DISCUSSIONS

Ultraviolet Absorption Induces Hydrogen-Atom Transfer in G⋅C Watson-Crick DNA Base Pairs in Solution

(2015) Katharina Röttger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Early Events of DNA Photodamage

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

Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

(2015) Sonia Coriani 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

Multi-level coupled cluster theory

(2014) Rolf H. Myhre et al.   JOURNAL OF CHEMICAL PHYSICS

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

Oxidatively Generated Damage to Cellular DNA by UVB and UVA Radiation,

(2014) Jean Cadet et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

Excited state dynamics of DNA bases

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

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

(2013) Francisco J. Avila Ferrer et al.   Journal of Chemical Theory and Computation

Excited-State Absorption of Conjugated Polymers in the Near-Infrared and Visible: A Computational Study of Oligofluorenes

(2013) Sanliang Ling et al.   Journal of Physical Chemistry C

The variety of UV-induced pyrimidine dimeric photoproducts in DNA as shown by chromatographic quantification methods

(2013) Thierry Douki   PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Comprehensive data analysis of femtosecond transient absorption spectra: A review

(2011) C. Ruckebusch et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Tautomers of cytosine and their excited electronic states: a matrix isolation spectroscopic and quantum chemical study

(2011) Gábor Bazsó et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoinduced Dynamics of Guanosine Monophosphate in Water from Broad-Band Transient Absorption Spectroscopy and Quantum-Chemical Calculations

(2009) Venugopal Karunakaran 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

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A