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List of works by Massimo Olivucci

A Comparative Study of Modern Homology Modeling Algorithms for Rhodopsin Structure Prediction

scientific article published on 09 July 2018

A Computational Strategy for Organic Photochemistry

scientific article published on 5 January 2007

A Model Study of the Mechanism of the Type B (Di-π-methane) and Lumiketone Rearrangement in Rotationally Constrained α,β-Enones

article by Mar Reguero et al published October 1997 in Journal of Organic Chemistry

A Three-State Nonadiabatic Model for Intramolecular Electronic Energy Transfer (IEET) in 9-Anthryl-1‘-naphthylalkanes Studied by Molecular Mechanics/Valence Bond Dynamics

scientific article published in 2000

A concerted nonadiabatic reaction path for the singlet di-.pi.-methane rearrangement

scientific article published in 1993

A conical intersection controls the deactivation of the bacterial luciferase fluorophore

scientific article published on 14 July 2014

A fast photoswitch for minimally perturbed peptides: investigation of the trans-->cis photoisomerization of N-methylthioacetamide

scientific article published in July 2004

A new mechanistic scenario for the photochemical transformation of ergosterol: an MC-SCF and MM-VB [molecular mechanics-VB] study

scientific article published in 1992

A novel biomimetic photochemical switch at work: design of a photomodulable peptide

article by Adalgisa Sinicropi et al published 2009 in Photochemical and Photobiological Sciences

A quantitative analysis of the factors controlling the inversion barriers in AH3 molecules

A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene

scientific article

A surface hopping algorithm for nonadiabatic minimum energy path calculations

scientific article published on 6 January 2015

A tiny excited-state barrier can induce a multiexponential decay of the retinal chromophore: a quantum dynamics investigation

scientific article published in August 2005

Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments

Ab InitioPhotoisomerization Dynamics of a Simple Retinal Chromophore Model

scientific article published in December 1997

Ab initio MC-SCF study of thermal and photochemical [2 + 2] cycloadditions

Aborted double bicycle-pedal isomerization with hydrogen bond breaking is the primary event of bacteriorhodopsin proton pumping

scientific article

An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

scientific article published on 7 November 2017

An MC SCF study of the nucleophilic addition of OH− to ethene and formaldehyde

article

An MC-SCF/MP2 Study of the Photochemistry of 2,3-Diazabicyclo[2.2.1]hept-2-ene: Production and Fate of Diazenyl and Hydrazonyl Biradicals

scientific article published in 1998

An ab initio study of the photochemical decomposition of 3, 3-dimethyldiazirine

An artificial molecular switch that mimics the visual pigment and completes its photocycle in picoseconds

scholarly article

An innovative approach to the design of plastic antibodies: molecular imprinting via a non-polar transition state analogue

Anabaena sensory rhodopsin is a light-driven unidirectional rotor

scientific article

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

scientific article published on 13 November 2015

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

scientific article published on 13 August 2013

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

scientific article published on 5 February 2019

Bile Acid Binding Protein Functionalization Leads to a Fully Synthetic Rhodopsin Mimic

scientific article published on 22 April 2019

CASPT2//CASSCF and TDDFT//CASSCF Mapping of the Excited State Isomerization Path of a Minimal Model of the Retinal Chromophore

Can Fulvene S1Decay Be Controlled? A CASSCF Study with MMVB Dynamics

scientific article published in 1996

Chemical Selectivity through Control of Excited-State Dynamics

article

Chemiluminescent decomposition of 1,2-dioxetanes: an MC-SCF/MP2 study with VB analysis

scientific article published in 1991

Coherent ultrafast torsional motion and isomerization of a biomimetic dipolar photoswitch

scientific article published on 10 February 2010

Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

scientific article published on 31 December 2012

Comparative Quantum Chemical Studies of the Ultrafast Isomerization of Microbial, Invertebrate and Vertebrate Rhodopsins

Comparison of the isomerization mechanisms of human melanopsin and invertebrate and vertebrate rhodopsins

scientific article published on 21 January 2014

Complete-active-space self-consistent-field/Amber parameterization of the Lys296?retinal?Glu113 rhodopsin chromophore-counterion system

Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences

Computational Investigation of Photochemical Reaction Mechanisms

Computational Photobiology and Beyond

article published in 2010

Computational Photochemistry and Photobiology

Computational and Spectroscopic Characterization of the Photocycle of an Artificial Rhodopsin

scientific article published on 06 May 2020

Computational study on the origin of the stereoselectivity for the photochemical denitrogenation of diazabicycloheptene

scientific article published in September 2003

Computer simulation of photoinduced molecular motion and reactivity

scientific article published in 2002

Conical Intersection Mechanism for Photochemical Ring Opening in Benzospiropyran Compounds

scientific article published in 1997

Conical Intersection Pathways in the Photocycloaddition of Ethene and Benzene: A CASSCF Study with MMVB Dynamics

scientific article published in 1996

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods

scientific article published on 9 November 2012

Conical Intersections in Charge-Transfer Induced Quenching

article published in 2000

Counterion controlled photoisomerization of retinal chromophore models: a computational investigation

scientific article published in December 2004

Cover Picture: Mechanistic Origin of the Vibrational Coherence Accompanying the Photoreaction of Biomimetic Molecular Switches (Chem. Eur. J. 48/2012)

CpHMD-Then-QM/MM Identification of the Amino Acids Responsible for the Anabaena Sensory Rhodopsin pH-Dependent Electronic Absorption Spectrum

scientific article published on 02 July 2019

Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons

scientific article published in November 2002

DFT Study of the Reactions between Singlet-Oxygen and a Carotenoid Model

scientific article published in 1998

Design and photochemical characterization of a biomimetic light-driven Z/E switcher

scientific article

Design, Synthesis, and Dynamics of a Green Fluorescent Protein Fluorophore Mimic with an Ultrafast Switching Function.

scientific article published on 20 June 2016

Designing Conical Intersections for Light-Driven Single Molecule Rotary Motors: From Precessional to Axial Motion

scientific article published on 07 April 2014

Dimerization of Silaethylene: Computational Evidence for a Novel Mechanism for the Formation of 1,3-Disilacyclobutane via a 1,2 Approach

article published in 1998

Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center

scientific article published on 29 January 2015

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

scientific article published on 24 September 2012

Effect of point mutations on the ultrafast photo-isomerization of Anabaena sensory rhodopsin

scientific article published in February 2018

Effects of the Protein Environment on the Spectral Properties of Tryptophan Radicals in Pseudomonas aeruginosa Azurin

scientific article published in 2013

Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin

Electronic State Mixing Controls the Photoreactivity of a Rhodopsin with all- trans Chromophore Analogues

scientific article published on 23 October 2018

Engineering the vibrational coherence of vision into a synthetic molecular device.

scientific article published on 22 January 2018

Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision

scientific article published on 19 March 2018

Excited State Vibronic Dynamics of Bacteriorhodopsin From 2D Electronic Photon Echo Spectroscopy and Multi-Configurational Quantum Chemistry

scientific article published on 24 April 2020

Excited state quenching via “unsuccessful” chemical reactions

scientific article published on 01 August 2002

Excited-State Potential Surface Crossings in Acrolein: A Model for Understanding the Photochemistry and Photophysics of .alpha.,.beta.-Enones

scientific article published in 1994

Excited-state singlet manifold and oscillatory features of a nonatetraeniminium retinal chromophore model

scientific article published in October 2003

Factors controlling the synchronous versus asynchronous mechanism of the Cope rearrangement

scientific article published in 1990

Fast excited-state deactivation in N(5)-ethyl-4a-hydroxyflavin pseudobase

scientific article published on 9 May 2011

Fluorenylidene-pyrroline biomimetic light-driven molecular switches

scientific article

Fluorescence Enhancement of a Microbial Rhodopsin via Electronic Reprogramming

scientific article published on 28 December 2018

Fluorescence Quenching by Sequential Hydrogen, Electron, and Proton Transfer in the Proximity of a Conical Intersection

scientific article published on 01 November 2001

Fluorescence of 2,3-Diazabicyclo[2.2.2]oct-2-ene Revisited: Solvent-Induced Quenching of the n,π*-Excited State by an Aborted Hydrogen Atom Transfer

Fluorescence of radical ions in liquid solution: Wurster's blue as a case study

scientific article published on 6 April 2011

Force Fields for “Ultrafast” Photochemistry: The S2(1Bu) → S1(2Ag) → S0(1Ag) Reaction Path forall-trans-Hexa-1,3,5-triene

scientific article published in November 1997

Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems

scientific article published on 11 August 2021

Frontiers in Multiscale Modelling of Photoreceptor Proteins

scientific article published on 28 December 2020

Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection

Ground and excited state CASPT2 geometry optimizations of small organic molecules

scientific article

How Does the Relocation of Internal Water Affect Resonance Raman Spectra of Rhodopsin? An Insight from CASSCF/Amber Calculations

scientific article published on November 2009

Impact of Electronic State Mixing on the Photoisomerization Time Scale of the Retinal Chromophore.

scientific article published on 5 October 2017

Influence of the Chemical Design on the Coherent Photoisomerization of Biomimetic Molecular Switches

Initial Excited-State Relaxation of the Isolated 11-cis Protonated Schiff Base of Retinal: Evidence for in-Plane Motion from ab Initio Quantum Chemical Simulation of the Resonance Raman Spectrum

scientific article published in 1999

Initial excited-state dynamics of an N-alkylated indanylidene-pyrroline (NAIP) rhodopsin analog

scientific article

Intramolecular Electron Transfer: Independent (Ground State) Adiabatic (Chemical) and Nonadiabatic Reaction Pathways in Bis(hydrazine) Radical Cations

article published in 2000

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection

scientific article published on 17 April 2001

Intrinsically Competitive Photoinduced Polycyclization and Double-Bond Shift through a Boatlike Conical Intersection This work was supported by the Università di Siena (P.A.R. 99/00), the Università di Bologna (MURST ex-60 %), NATO (CRG 950748), an

scientific article published on 01 April 2001

Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction

Learning from photobiology how to design molecular devices using a computer

scientific article published on June 2014

Linear dichroism amplification: adapting a long-known technique for ultrasensitive femtosecond IR spectroscopy

scientific article

MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF(2) and C(OH)(2) to the Ethene Double Bond

scientific article published on 01 April 1997

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

scientific article published on 6 September 2013

Matrix isolation and computational studies of the CF2I radical

Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles

scientific article

Mechanism of the Initial Conformational Transition of a Photomodulable Peptide

scientific article published on 01 September 2005

Mechanism of the N-cyclopropylimine-1-pyrroline photorearrangement

scientific article published in January 2005

Mechanism of the Norrish-Yang photocyclization reaction of an alanine derivative in the singlet state: origin of the chiral-memory effect

scientific article

Mechanistic origin of the vibrational coherence accompanying the photoreaction of biomimetic molecular switches

scientific article published on 6 November 2012

Minimum energy paths in the excited and ground states of short protonated Schiff bases and of the analogous polyenes

scientific article published in April 1998

Modeling Photochemical [4 + 4] Cycloadditions: Conical Intersections Located with CASSCF for Butadiene + Butadiene

scientific article published in 1997

Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: the limiting cases of parvalbumin and monellin

scientific article published in December 2009

Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization

scientific article published on July 2010

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Modulation of thermal noise and spectral sensitivity in Lake Baikal cottoid fish rhodopsins

scientific article (publication date: 9 December 2016)

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

scientific article (publication date: 12 November 2015)

Molecular "Trigger" for the Radiationless Deactivation of Photoexcited Conjugated Hydrocarbons

scientific article published in November 1995

Molecular bases for the selection of the chromophore of animal rhodopsins

scientific article

Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons

Multistate Multiconfiguration Quantum Chemical Computation of the Two-Photon Absorption Spectra of Bovine Rhodopsin

scientific article published on 03 October 2019

New General Tools for Constrained Geometry Optimizations

scientific article published in September 2005

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

OpenMolcas: From Source Code to Insight

article published in 2019

Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian

Optomechanical Control of Quantum Yield in Trans -Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model

scientific article published on 2 March 2017

Origin of Fluorescence in 11-cis Locked Bovine Rhodopsin

scientific article published on 31 July 2012

Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

scientific article published on 29 May 2008

Origin, nature, and fate of the fluorescent state of the green fluorescent protein chromophore at the CASPT2//CASSCF resolution

scientific article

Photoactivation of the photoactive yellow protein: why photon absorption triggers a trans-to-cis Isomerization of the chromophore in the protein

scientific article published in April 2004

Photochemistry of Highly Alkylated Dienes: Computational Evidence for a Concerted Formation of Bicyclobutane

scientific article published in 1999

Photoisomerization Path for a Realistic Retinal Chromophore Model: The Nonatetraeniminium Cation

scientific article published in February 1998

Photoisomerization acceleration in retinal protonated Schiff-base models

scientific article

Photoisomerization and Relaxation Dynamics of a Structurally Modified Biomimetic Photoswitch

scientific article published on 30 March 2012

Photoisomerization mechanism of 11-cis-locked artificial retinal chromophores: acceleration and primary photoproduct assignment

scientific article

Photostability versus Photodegradation in the Excited-State Intramolecular Proton Transfer of Nitro Enamines: Competing Reaction Paths and Conical Intersections

scientific article published on 03 March 2007

Potential energy surfaces of cycloaddition reactions

Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects

scientific article published in 1998

Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical Dynamics

Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores

scientific article published on 7 December 2015

Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory

scientific article

Probing vibrationally mediated ultrafast excited-state reaction dynamics with multireference (CASPT2) trajectories

scientific article published on 23 October 2013

Product Distribution in the Photolysis of s-cis Butadiene: A Dynamics Simulation

article

Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level.

scientific article published in August 2005

Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities

scientific article published on 01 March 2009

QM/MM Investigation of the Spectroscopic Properties of the Fluorophore of Bacterial Luciferase

scientific article published on 15 January 2021

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

scholarly article by Flavio Lumento et al published 8 January 2007 in Angewandte Chemie International Edition

Quantum Chemical Modeling and Preparation of a Biomimetic Photochemical Switch

scientific article published on 8 January 2007

Quantum Dynamics of Ultrafast Photoinduced Processes in Biological Molecules

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

scientific article

Quantum chemical modeling of rhodopsin mutants displaying switchable colors

scientific article

Quenching of tryptophan (1)(pi,pi*) fluorescence induced by intramolecular hydrogen abstraction via an aborted decarboxylation mechanism

scientific article published in June 2002

Reaction path analysis of the "tunable" photoisomerization selectivity of free and locked retinal chromophores

scientific article

Red-shifting mutation of light-driven sodium-pump rhodopsin

scientific article published on 30 April 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

Relationship between photoisomerization path and intersection space in a retinal chromophore model.

scientific article published in March 2003

Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin

scientific article

Relaxation Paths and Dynamics of Photoexcited Polyene Chains: Evidence for Creation and Annihilation of Neutral Soliton Pairs

scientific article published in 2000

Relaxation Paths from a Conical Intersection: The Mechanism of Product Formation in the Cyclohexadiene/Hexatriene Photochemical Interconversion

scientific article published in March 1997

Role of the Molecular Environment in Flavoprotein Color and Redox Tuning: QM Cluster versus QM/MM Modeling

scientific article published in August 2015

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

scientific article published on 11 June 2014

Space and Time Evolution of the Electrostatic Potential During the Activation of a Visual Pigment.

scientific article published on 20 June 2016

Stereochemical memory in the temperature-dependent photodenitrogenation of bridgehead-substituted DBH-type azoalkanes: inhibition of inverted-housane formation in the diazenyl diradical through the mass effect (inertia) and steric hindrance

scientific article published in October 2002

Structure of the Conical Intersections Driving the cis–trans Photoisomerization of Conjugated Molecules¶

scientific article published in 2002

Structure of the intersection space associated with ZIE photoisomerization of retinal in rhodopsin proteins

scientific article published in January 2004

Structure of the photochemical reaction path populated via promotion of CF(2)I(2) into its first excited state

scientific article published in October 2009

Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level

scientific article

Structure, spectroscopy, and spectral tuning of the gas-phase retinal chromophore: the beta-ionone "handle" and alkyl group effect.

scientific article published in July 2005

Switching on molecular iodine elimination through isomerization: The F 2 C–I–I isomer of difluorodiiodomethane

Synthesis of biomimetic light-driven molecular switches via a cyclopropyl ring-opening/nitrilium ion ring-closing tandem reaction

Synthesis, spectroscopy and QM/MM simulations of a biomimetic ultrafast light-driven molecular motor

scientific article published on 26 July 2019

Systematic Excited State Studies of Reversibly Switchable Fluorescent Proteins

scientific article published on 29 May 2018

The Molecular Mechanism of Thermal Noise in Rod Photoreceptors ⬇️

scientific article published on September 7, 2012

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

scientific article published in 2023

The Ring-Opening Reaction of Chromenes: A Photochemical Mode-Dependent Transformation

scientific article published on 01 October 2005

The Role of Degenerate Biradicals in the Photorearrangement of Acylcyclopropenes to Furans

scientific article published in 1996

The Role of Intersection Space Segments in Photochemical Reactions

The Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-diene

scientific article published on 28 March 2007

The Structure of the Nonadiabatic PhotochemicalTrans→CisIsomerization Channel inAll-TransOctatetraene

scientific article published in 1996

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects ⬇️

scientific article published on February 22, 2011

The amide bond: pitfalls and drawbacks of the link atom scheme

The color of rhodopsins at the ab initio multiconfigurational perturbation theory resolution

scholarly article

The diabatic surface method: A model for chemical reactivity

The existence and stability of singlet tetramethylene biradicals: an ab initio MCSCF/MP2 study

The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections

article

The relationship between the nature of the critical points and the shape of the diabatic surfaces in multicenter reactions

The retinal chromophore/chloride ion pair: structure of the photoisomerization path and interplay of charge transfer and covalent states.

scientific article

The short-chain acroleiniminium and pentadieniminium cations: towards a model for retinal photoisomerization. A CASSCF/PT2 study

Theoretical Study of the 1,2 Rearrangement of Housane Radical Cations: Key Role of a Transient Cyclopentane-1,3-diyl Intermediate

scientific article published in 1999

Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological Chromophores

scientific article published on 30 October 2017

Toward Automatic Rhodopsin Modeling as a Tool for High-Throughput Computational Photobiology.

scientific article published on 25 October 2016

Toward a Stable α-Cycloalkyl Amino Acid with a Photoswitchable Cationic Side Chain

scientific article published on 02 February 2012

Toward a computational photobiology

Toward accurate computations in photobiology

Toward an understanding of the retinal chromophore in rhodopsin mimics

scientific article published on 26 August 2013

Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry

scholarly article

Two-State, Three-Mode Parametrization of the Force Field of a Retinal Chromophore Model

scientific article published on 26 February 2019

Ultrafast Radiationless Deactivation of Organic Dyes: Evidence for a Two-State Two-Mode Pathway in Polymethine Cyanines

scientific article published in 2000

Ultrafast decay of electronically excited singlet cytosine via a pi,pi* to n(O),pi* state switch

scientific article

Unique QM/MM potential energy surface exploration using microiterations

Using the computer to understand the chemistry of conical intersections

scientific article published on 04 March 2011

Vibrational coherence and quantum yield of retinal-chromophore-inspired molecular switches

scientific article published on 01 December 2019

Web-ARM: A Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins

scientific article published on 10 February 2020

a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement

scientific article published on 12 April 2019

‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene

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