Varying the active space changes conical intersection topography in DNA/RNA nucleobases

We show strong electron correlation has severe effects to conical intersection topographies in minimum energy conical intersections of...

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javiersegarra

Varying the active space changes conical intersection topography in DNA/RNA nucleobases

We show strong electron correlation has severe effects to conical intersection topographies in minimum energy conical intersections of...

javiersegarra

OpenMolcas: 2023 release

We have contributed to some of the new developments included in the latest release of the OpenMolcas electronic structure package...

javiersegarra

Quantum Chemistry of the Excited State 2020–2021: an overview

Our most recent review of recent excited state quantum chemistry studies in the literature is out in the Specialist Progress Reports in...

javiersegarra

Book chapter in Theoretical and Computational Photochemistry: nonlinear spectroscopies

We have contributed a book chapter reviewing different methods to model linear and nonlinear spectroscopies in molecular systems...

javiersegarra

3-Methylation and its effects in the photoionisation of uracil

We studied the photoionisation mechanisms of uracil and its 1-, 3- and 5-methylated derivatives. We found that substituting in 3-...

javiersegarra

Photoionising 7H-purine DNA derivatives

Our models of light-driven electron removal in 7H-Guanine and Adenine show differences in reactivity despite their structural resemblance...

javiersegarra

Photoionisation of DNA derivative Isocytosine

Photoionisation mechanisms in isocytosine, an isomer of DNA nucleobase cytosine, are studied to assess whether they might have...

javiersegarra

Molecular Excited State Calculations with Adaptive Wavefunctions on a Quantum Eigensolver Emulation

An adaptive scheme is used to reduce the cost of molecular excited states and increase their feasibility in Noisy Intermediate-Scale...