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)

Dissociative electron attachment to the gas-phase nucleobase hypoxanthine

(2015) M. Michele Dawley et al.   JOURNAL OF CHEMICAL PHYSICS

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

Fragmentation of the adenine and guanine molecules induced by electron collisions

(2014) B. F. Minaev et al.   JOURNAL OF CHEMICAL PHYSICS

Low energy electron induced cytosine base release in 2′-deoxycytidine-3′-monophosphate via glycosidic bond cleavage: A time-dependent wavepacket study

(2014) Renjith Bhaskaran et al.   JOURNAL OF CHEMICAL PHYSICS

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

(2014) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Electron-induced hydrogen loss in uracil in a water cluster environment

(2014) M. Smyth et al.   JOURNAL OF CHEMICAL PHYSICS

DFT Reinvestigation of DNA Strand Breaks Induced by Electron Attachment

(2014) Hsing-Yin Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Study of the Hydroxyl Radical Addition to Uracil and Photochemistry of the Formed U6OH• Adduct

(2014) Antonio Francés-Monerris et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

(2014) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

On the photophysics and photochemistry of the water dimer

(2013) Javier Segarra-Martí et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Electronic UV-Vis transient spectra of the ·OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

(2013) Antonio Francés-Monerris et al.   JOURNAL OF CHEMICAL PHYSICS

Precursors of Solvated Electrons in Radiobiological Physics and Chemistry

(2012) Elahe Alizadeh et al.   CHEMICAL REVIEWS

Investigation of dissociative electron attachment to 2′-deoxycytidine-3′-monophosphate using DFT method and time dependent wave packet approach

(2012) Somnath Bhowmick et al.   JOURNAL OF 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

Electron Attachment to the Guanine–Cytosine Nucleic Acid Base Pair and the Effects of Monohydration and Proton Transfer

(2012) Ashutosh Gupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

(2011) Dana Nachtigallová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Single Strand Break in DNA Coupled to the O—P Bond Cleavage. A Computational Study

(2011) Janusz Rak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Vibrational Feshbach resonances in dissociative electron attachment to uracil

(2011) Gordon A. Gallup et al.   PHYSICAL REVIEW A

Electron-induced damage of DNA and its components: Experiments and theoretical models

(2011) Isabella Baccarelli et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

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

Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks

(2009) Pierre-François Loos et al.   CHEMICAL PHYSICS LETTERS

Role of Excited States in Low-Energy Electron (LEE) Induced Strand Breaks in DNA Model Systems: Influence of Aqueous Environment

(2009) Anil Kumar et al.   CHEMPHYSCHEM

MOLCAS 7: The Next Generation

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

Determination of the Electron-Detachment Energies of 2′-Deoxyguanosine 5′-Monophosphate Anion: Influence of the Conformation

(2009) Mercedes Rubio et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Theoretical Study on the Nature of On- and Off-States of Reversibly Photoswitching Fluorescent Protein Dronpa: Absorption, Emission, Protonation, and Raman

(2009) Xin Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DNA nucleobase properties and photoreactivity: Modeling environmental effects

(2009) Daniel Roca-Sanjuán et al.   PURE AND APPLIED CHEMISTRY

Isotope effects in dissociative electron attachment to the DNA base thymine

(2008) S. Denifl et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

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

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

Theoretical Study on the Mechanism of Low-Energy Dissociative Electron Attachment for Uracil†

(2008) Toshiyuki Takayanagi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Role of πσ* Excited States in Electron-Induced DNA Strand Break Formation:  A Time-Dependent Density Functional Theory Study

(2008) Anil Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY