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List of works by Artur Nenov

Ab initio simulations of two-dimensional electronic spectra: The SOS//QM/MM approach

Accelerated and efficient photochemistry from higher excited electronic states in fulgide molecules

scientific article published in December 2008

Anilino-Substituted Multicyanobuta-1,3-diene Electron Acceptors: TICT Molecules with Accessible Conical Intersections

Beyond the van der Lugt/Oosterhoff model: when the conical intersection seam and the S1 minimum energy path do not cross

scientific article published in January 2010

Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

Boron-Doped Polycyclic Aromatic Hydrocarbons: A Molecular Set Revealing the Interplay between Topology and Singlet Fission Propensity

scientific article published on 06 February 2020

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations

scientific article published on 03 September 2018

Conical intersection seams in polyenes derived from their chemical composition

article

Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction

scientific article published on 24 January 2022

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

scientific article

Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian

scientific article

Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

scientific article published on 7 June 2023

Dynamics of chemical bond: general discussion

scientific article published on 01 January 2015

Excited state evolution of DNA stacked adenines resolved at the CASPT2//CASSCF/Amber level: from the bright to the excimer state and back

scientific article published on March 2015

Future challenges: general discussion

scientific article published on January 2015

Geometrical and substituent effects in conical intersections: linking chemical structure and photoreactivity in polyenes

scientific article published in July 2011

Impacts of hydroxylation on the photophysics of chalcones: insights into the relation between the chemical composition and the electronic structure.

scientific article published on 20 March 2018

In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye

scientific article published on 22 October 2021

Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels

Local and Global Dynamics: general discussion

scientific article published on 01 January 2015

Making Fast Photoswitches Faster-Using Hammett Analysis to Understand the Limit of Donor-Acceptor Approaches for Faster Hemithioindigo Photoswitches

scientific article published on 11 September 2014

Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

scientific article published on June 2015

Modelling retinal chromophores photoisomerization: from minimal models in vacuo to ultimate bidimensional spectroscopy in rhodopsins

scientific article published on 02 April 2014

Modelling time-resolved two-dimensional electronic spectroscopy of the primary photoisomerization event in rhodopsin

scientific article

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

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

scientific article (publication date: 12 November 2015)

Molecular Driving Forces for Z/E Isomerization Mediated by Heteroatoms: The Example Hemithioindigo

scientific article published on 02 December 2010

Molecular Model of the Ring-Opening and Ring-Closure Reaction of a Fluorinated Indolylfulgide

scientific article published on 19 October 2012

Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene

scientific article published on 05 November 2019

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

scientific article published on 26 April 2016

Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex

scientific article published on 15 August 2017

On the Simulation of Two-dimensional Electronic Spectroscopy of Indole-containing Peptides.

scientific article published on 5 April 2017

Photoelectrochromism in the Retinal Protonated Schiff Base Chromophore: Photoisomerization Speed and Selectivity under a Homogeneous Electric Field at Different Operational Regimes

scientific article published on 5 August 2016

Photoinduced formation mechanism of the thymine-thymine (6-4) adduct in DNA; a QM(CASPT2//CASSCF):MM(AMBER) study.

scientific article published on 23 January 2018

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

scientific article published on 17 May 2017

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

scientific article published in January 2015

Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics

scientific article published on 11 June 2019

Relationship between Excited State Lifetime and Isomerization Quantum Yield in Animal Rhodopsins: Beyond the One-Dimensional Landau-Zener Model

scientific article published on 06 June 2018

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

scientific article published on 27 March 2017

Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes

scientific article published on 24 January 2022

Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles

scientific article published on 10 November 2020

Spectral lineshapes in nonlinear electronic spectroscopy

scientific article published on 18 June 2015

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

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

scientific article published on 31 January 2018

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols

scientific article published on 30 July 2018

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

scientific article published on 27 April 2022

Tracking conformational dynamics of polypeptides by nonlinear electronic spectroscopy of aromatic residues: a first-principles simulation study

scientific article

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

scientific article published on February 2015

Tuning of Isomerization Rates in Indigo-Based Photoswitches

Two-Dimensional Electronic Spectroscopy of Benzene, Phenol, and Their Dimer: An Efficient First-Principles Simulation Protocol

scientific article published on August 2015

UV-Light-Induced Vibrational Coherences: The Key to Understand Kasha Rule Violation in trans-Azobenzene

article

UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level.

scientific article published on 20 February 2018

Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment

X-ray linear and non-linear spectroscopy of the ESCA molecule

scientific article published on 01 September 2019

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