A. Nenov

发表

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

W. Zinth, R. de Vivie-Riedle, T. Cordes, 2008, The journal of physical chemistry. A.

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

I. Delfino, C. Manzoni, G. Cerullo, 2021, Nature communications.

Conical intersection dynamics of pyrimidine nucleosides tracked with sub-20-fs UV pulses

I. Delfino, C. Manzoni, G. Cerullo, 2019, EPJ Web of Conferences.

Relation between molecular structure and ultrafast photoreactivity with application to molecular switches

A. Nenov, 2012 .

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

S. Mukamel, N. Govind, D. Presti, 2021, Journal of chemical theory and computation.

Modern quantum chemistry with [Open]Molcas.

Mickaël G. Delcey, P. Malmqvist, M. Vacher, 2020, The Journal of chemical physics.

Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

M. Garavelli, A. Nenov, M. Bonfanti, 2022, J. Comput. Chem..

Tracking excited state decay mechanisms of pyrimidine nucleosides in real time

I. Delfino, C. Manzoni, G. Cerullo, 2020, Nature Communications.

Spectral lineshapes in nonlinear electronic spectroscopy.

S. Mukamel, B. Fingerhut, I. Rivalta, 2015, Physical chemistry chemical physics : PCCP.

Environment-Driven Coherent Population Transfer Governs the Ultrafast Photophysics of Tryptophan

G. Cerullo, R. Borrego-Varillas, B. E. Nogueira de Faria, 2022, Journal of the American Chemical Society.

Title Disentangling peptide configurations via two-dimensional electronic spectroscopy : Ab initio simulations beyond the Frenkel exciton hamiltonian Permalink

S. Mukamel, G. Cerullo, I. Rivalta, 2014 .

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

I. Rivalta, M. Garavelli, J. Segarra‐Martí, 2015, Front. Chem..

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

R. Improta, L. Esposito, M. Garavelli, 2017, Chemistry.

Tailored Coumarin Dyes for Photoredox Catalysis: Calculation, Synthesis, and Electronic Properties

P. Ceroni, M. Garavelli, P. Cozzi, 2020 .

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

R. Improta, I. Rivalta, M. Garavelli, 2018, Physical chemistry chemical physics : PCCP.

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

A. Tadjer, A. Nenov, V. Petrov, 2018, Physical chemistry chemical physics : PCCP.

Manipulating Core Excitations in Molecules by X-Ray Cavities.

S. Mukamel, M. Garavelli, B. Gu, 2021, Physical review letters.

Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine.

I. Rivalta, M. Garavelli, M. Bearpark, 2019, Faraday discussions.

Conical intersection seams in polyenes derived from their chemical composition.

R. de Vivie-Riedle, A. Nenov, 2012, The Journal of chemical physics.

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

F. Diederich, F. Tancini, F. Monti, 2015, The journal of physical chemistry. A.

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

R. de Vivie-Riedle, M. Robb, Patrick Kölle, 2010, The Journal of organic chemistry.

Sub-20 fs UV spectroscopy to track primary photoinduced processes in Thiobases

C. Manzoni, G. Cerullo, R. Borrego-Varillas, 2019, 2019 SBFoton International Optics and Photonics Conference (SBFoton IOPC).

Tuning of Isomerization Rates in Indigo-Based Photoswitches

Sven Oesterling, W. Zinth, R. Vivie-Riedle, 2014 .

Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.

R. Improta, M. Garavelli, J. Segarra‐Martí, 2017, The journal of physical chemistry letters.

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

I. Rivalta, S. Haacke, J. Léonard, 2018, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Making fast photoswitches faster--using Hammett analysis to understand the limit of donor-acceptor approaches for faster hemithioindigo photoswitches.

Sven Oesterling, W. Zinth, R. de Vivie-Riedle, 2014, Chemistry.

Multidimensional Potential Energy Surfaces resolved at the RASPT2 level for accurate photoinduced isomerization dynamics of azobenzene.

C. Zannoni, R. Berardi, M. Garavelli, 2019, Journal of chemical theory and computation.

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2016, J. Comput. Chem..

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

S. Mukamel, M. Garavelli, Francesco Segatta, 2022, Journal of chemical theory and computation.

Tracking the primary photoconversion events in rhodopsins by ultrafast optical spectroscopy

G. Cerullo, I. Rivalta, D. Polli, 2015, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Modelling Time-Resolved Two-Dimensional Electronic Spectroscopy of the Primary Photoisomerization Event in Rhodopsin

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014, The journal of physical chemistry. B.

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

M. Olivucci, M. Garavelli, O. Weingart, 2018, The journal of physical chemistry letters.

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

M. Garavelli, A. Nenov, M. M. El‐Tahawy, 2016, Journal of chemical theory and computation.

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

Marco Garavelli, Artur Nenov, Ivan Rivalta, 2014, Physical chemistry chemical physics : PCCP.

Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table.

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2015 .

Molecular model of the ring-opening and ring-closure reaction of a fluorinated indolylfulgide.

W. Schreier, W. Zinth, R. de Vivie-Riedle, 2012, The journal of physical chemistry. A.

Molecular driving forces for Z/E isomerization mediated by heteroatoms: the example hemithioindigo.

W. Zinth, R. de Vivie-Riedle, T. Cordes, 2010, The journal of physical chemistry. A.

Tailoring Spectral and Photochemical Properties of Bioinspired Retinal Mimics by in Silico Engineering

M. Garavelli, A. Nenov, M. Bonfanti, 2020, Angewandte Chemie.

Tailoring Spectral and Photochemical Properties of Bio-inspired Retinal Mimics via in Silico Engineering.

M. Garavelli, A. Nenov, M. Bonfanti, 2020, Angewandte Chemie.

Theoretical Model of the Protochlorophyllide Oxidoreductase from a Hierarchy of Protocols.

I. Rivalta, M. Davari, U. Schwaneberg, 2018, The journal of physical chemistry. B.

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

D. Rogers, J. Hirst, M. Garavelli, 2021, Molecules.

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

R. Improta, M. Garavelli, J. Segarra‐Martí, 2017, Journal of the American Chemical Society.

Photo-Active Biological Molecular Materials: From Photoinduced Dynamics to Transient Electronic Spectroscopies

I. Rivalta, M. Garavelli, A. Nenov, 2020 .

Towards Accurate Simulation of Two-Dimensional Electronic Spectroscopy

S. Mukamel, I. Rivalta, M. Garavelli, 2018, Topics in Current Chemistry.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2016, Theoretical Chemistry Accounts.

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

S. Mukamel, M. Garavelli, Francesco Segatta, 2019, The Journal of chemical physics.

Two-dimensional UV spectroscopy: a new insight into the structure and dynamics of biomolecules

S. Mukamel, C. Manzoni, G. Cerullo, 2019, Chemical Science.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2018, Theoretical Chemistry Accounts.

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

R. de Vivie-Riedle, A. Nenov, 2011, The Journal of chemical physics.

Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions

S. Mukamel, M. Garavelli, Francesco Segatta, 2023, Journal of chemical theory and computation.

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

J. Romanova, M. Garavelli, A. Tadjer, 2020, The journal of physical chemistry letters.

Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections.

S. Mukamel, M. Garavelli, Francesco Segatta, 2019, Faraday discussions.

Linear absorption spectra of solvated thiouracils resolved at the hybrid RASPT2/MM level

G. Cerullo, R. Borrego-Varillas, M. Garavelli, 2018, Chemical Physics.

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

M. Garavelli, A. Nenov, I. Conti, 2017, Faraday discussions.

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

T. Le Bahers, M. Garavelli, A. Nenov, 2016, Theoretical Chemistry Accounts.

Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going

G. Cerullo, M. Garavelli, A. Nenov, 2020, Journal of the American Chemical Society.

Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene.

M. Garavelli, A. Nenov, F. Santoro, 2021, The Journal of chemical physics.

iSPECTRON: A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software

S. Mukamel, N. Govind, M. Garavelli, 2021, J. Comput. Chem..

Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction

S. Mukamel, D. Keefer, M. Garavelli, 2021, Proceedings of the National Academy of Sciences.

Pyrene, a Test Case for Deep-Ultraviolet Molecular Photophysics

S. Mukamel, V. Prokhorenko, R. D. Miller, 2019, The journal of physical chemistry letters.

Observation of the Sub-100 Femtosecond Population of a Dark State in a Thiobase Mediating Intersystem Crossing.

C. Manzoni, G. Cerullo, R. Borrego-Varillas, 2018, Journal of the American Chemical Society.

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

S. Mukamel, C. Manzoni, G. Cerullo, 2018, The journal of physical chemistry letters.

Observation of the sub-100 fs population of a dark state in a thiobase mediating intersystem crossing

C. Manzoni, G. Cerullo, R. Borrego-Varillas, 2018 .

On the Simulation of Two‐dimensional Electronic Spectroscopy of Indole‐containing Peptides

S. Mukamel, M. Garavelli, A. Nenov, 2017, Photochemistry and photobiology.

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

S. Mukamel, I. Rivalta, M. Garavelli, 2015, Journal of chemical theory and computation.

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

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2015, The Journal of chemical physics.

Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy.

S. Mukamel, D. Keefer, M. Garavelli, 2021, The journal of physical chemistry letters.

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

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Mukamel, D. Roca‐Sanjuán, A. Voityuk, 2016, Chemistry.

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

S. Mukamel, I. Rivalta, É. Dumont, 2015, Faraday discussions.

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

I. Rivalta, S. Höfinger, É. Dumont, 2015, Physical chemistry chemical physics : PCCP.

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

G. Cirillo, M. Garavelli, A. Nenov, 2020, The journal of physical chemistry. A.

Photoisomerization transition state manipulation by entangled two-photon absorption

S. Mukamel, D. Keefer, M. Garavelli, 2021, Proceedings of the National Academy of Sciences.

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Ab Initio Simulations of Two-Dimensional Electronic Spectra: The SOS//QM/MM Approach

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014 .

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

Marco Garavelli, Irina Dokukina, Oliver Weingart, 2018, Journal of Molecular Modeling.

Double Thionated Pyrimidine Nucleobases: Molecular Tools with Tunable Photoproperties

M. Garavelli, A. Nenov, S. Ullrich, 2023, Journal of the American Chemical Society.

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

S. Mukamel, D. Keefer, M. Garavelli, 2022, Journal of chemical theory and computation.

A Unified Experimental/Theoretical Description of the Ultrafast Photophysics of Single and Double Thionated Uracils.

C. Manzoni, G. Cerullo, R. Borrego-Varillas, 2019, Chemistry.

Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates.

S. Mukamel, I. Rivalta, M. Garavelli, 2017, Faraday discussions.

Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy

Saeed Amirjalayer, M. Garavelli, A. Nenov, 2023, Molecules.

Ab Initio Simulations of Two-Dimensional Electronic Spectra: The SOS//QM/MM Approach 2DES spectra based on accurate characterization of the electronic structure of multichromophoric systems is crucial. Ab initio quatum chemistry

S. Mukamel, G. Cerullo, I. Rivalta, 2013 .

Making fast photoswitches faster--using Hammett analysis to understand the limit of donor-acceptor approaches for faster hemithioindigo photoswitches.

Sven Oesterling, W. Zinth, R. de Vivie-Riedle, 2014, Chemistry.

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

I. Rivalta, M. Garavelli, J. Segarra‐Martí, 2016, Theoretical Chemistry Accounts.

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

S. Mukamel, I. Rivalta, É. Dumont, 2015, Faraday discussions.

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

I. Rivalta, S. Höfinger, É. Dumont, 2015, Physical chemistry chemical physics : PCCP.

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

S. Mukamel, G. Cerullo, I. Rivalta, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Mukamel, D. Keefer, M. Garavelli, 2022, Journal of chemical theory and computation.

Monitoring Ultrafast Photoisomerization of Azobenzene by Time-Resolved X-Ray Diffraction

S. Mukamel, D. Keefer, M. Garavelli, 2020 .

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

S. Mukamel, I. Rivalta, M. Garavelli, 2014 .

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

Giulio Cerullo, Marco Garavelli, Shaul Mukamel, 2014, The journal of physical chemistry letters.

Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level.

D. Keefer, M. Garavelli, A. Nenov, 2024, The Journal of chemical physics.

Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA

M. Garavelli, A. Nenov, I. Conti, 2024, Photochemistry and photobiology.

QM/MM Photodynamics of Retinal in the Channelrhodopsin Chimera C1C2 with OM3/MRCI

M. Garavelli, C. Marian, O. Weingart, 2019, ChemPhotoChem.

Molecular model of the ring-opening and ring-closure reaction of a fluorinated indolylfulgide.

W. Schreier, W. Zinth, R. de Vivie-Riedle, 2012, The journal of physical chemistry. A.