The coupling of tautomerization to hydration in the transition state on the pyrimidine photohydration reaction path

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

On the photophysics and photochemistry of the water dimer

(2013) Javier Segarra-Martí 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

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

(2012) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine

(2012) Rumyana I. Bakalska et al.   JOURNAL OF MOLECULAR MODELING

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

Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

(2012) Xuefei Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Initial Excited-State Structural Dynamics of Thymine Derivatives

(2012) Brant E. Billinghurst et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient

(2012) Larissa Pohler et al.   MOLECULAR PHYSICS

Excited-state deactivation of the monohydrated complexes of cytosine, uracil, and thymine through S0/S1 conical intersections

(2012) Ivan G. Shterev et al.   MONATSHEFTE FUR CHEMIE

Distinguishing between relaxation pathways by combining dissociative ionization pump probe spectroscopy and ab initio calculations: A case study of cytosine

(2011) Marija Kotur et al.   JOURNAL OF CHEMICAL PHYSICS

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

(2011) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Paths to which the nudged elastic band converges

(2011) Daniel Sheppard et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

(2011) Tao Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

The shape of the conical intersections of monohydrated pyrimidine bases cytosine, uracil, and thymine: a theoretical study

(2011) Vassil B. Delchev   MONATSHEFTE FUR CHEMIE

Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

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

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

(2010) Adélia J. A. Aquino et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine

(2010) Mihajlo Etinski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study

(2010) Vassil B. Delchev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Conical intersections and ultrafast intramolecular excited-state dynamics in nucleic acid bases and electron donor–acceptor molecules

(2008) Marek Z. Zgierski et al.   CHEMICAL PHYSICS LETTERS

Dimer saddle point searches to determine the reactivity of formate on Cu(111)

(2008) D MEI et al.   JOURNAL OF CATALYSIS

Three-state conical intersections in cytosine and pyrimidinone bases

(2008) Kurt A. Kistler et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Model Chemistries for Thermochemical Kinetics

(2008) Oksana Tishchenko et al.   Journal of Chemical Theory and Computation

Role of Ribose in the Initial Excited State Structural Dynamics of Thymidine in Water Solution: A Resonance Raman and Density Functional Theory Investigation

(2008) Xin-Ming Zhu et al.   JOURNAL OF PHYSICAL CHEMISTRY B