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List of works by Michael A Robb

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 Valence Bond Description of the Prefulvene Extended Conical Intersection Seam of Benzene

scientific article published on 19 September 2012

A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene

scientific article

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

scientific article published in 1993

A direct method for the location of the lowest energy point on a potential surface crossing

scholarly article

A global picture of the S1/S0 conical intersection seam of benzene

scientific article published in November 2010

A new formulation of the phase change approach in the theory of conical intersections

scientific article published in May 2008

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 quantitative diabatic surface analysis of basis set effects in reactivity problems

scholarly article

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

scientific article

A straightforward method of analysis for direct quantum dynamics: application to the photochemistry of a model cyanine

scientific article published on 01 August 2010

A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules

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

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 MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene

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

An analytical second-order description of the S 0 /S 1 intersection seam: fulvene revisited

An efficient algorithm for the approximate location of transition structures in a diabatic surface formalism

scholarly article

An evaluation of three direct MC-SCF procedures ⬇️

scholarly article

An extended conical intersection seam associated with a manifold of decay paths: excited-state intramolecular proton transfer in O-hydroxybenzaldehyde

scientific article published on 13 May 2008

Application of the unitary group approach to evaluate spin density for configuration interaction calculations in a basis of S 2 eigenfunctions

scientific article published on 7 December 2017

Arginine52 controls the photoisomerization process in photoactive yellow protein

scientific article

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

scientific article published in March 2008

Calculation of solvatochromic shifts using MC-SCF theory. The n—π* transition of acetone

Can Diarylethene Photochromism Be Explained by a Reaction Path Alone? A CASSCF Study with Model MMVB Dynamics

scientific article published in December 2003

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

scientific article published in 1996

Charge migration engineered by localisation: electron-nuclear dynamics in polyenes and glycine

scientific article published in June 2018

Charge migration in polycyclic norbornadiene cations: Winning the race against decoherence

scientific article published in October 2016

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

scientific article published in 1991

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

scientific article (publication date: March 2008)

Communication: oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations

scientific article published on 01 May 2014

Computational Investigation of Photochemical Reaction Mechanisms

Computer Simulations of Photobiological Processes: The Effect of the Protein Environment

Conical Intersection Mechanism for Photochemical Ring Opening in Benzospiropyran Compounds

scientific article published in 1997

Conical Intersection Optimization Based on a Double Newton-Raphson Algorithm Using Composed Steps

scientific article published on 7 February 2013

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

scientific article published in 1996

Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'.

scientific article published in May 2005

Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study

scientific article published in December 2008

Controlling the mechanism of fulvene S(1)/S(0) decay: switching off the stepwise population transfer

scientific article published on 16 November 2010

Counterintuitive absence of an excited-state intramolecular charge transfer reaction with 2,4,6-tricyanoanilines. Experimental and computational results

scientific article

Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection

scientific article published on 28 July 2013

Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide

scientific article published on 01 December 2018

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

scientific article published in 1998

Dihydroazulene/vinylheptafulvene photochromism: a model for one-way photochemistry via a conical intersection

scientific article published in February 2002

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

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives

Efficient Photochemical Merocyanine-to-Spiropyran Ring Closure Mechanism through an Extended Conical Intersection Seam. A Model CASSCF/CASPT2 Study

scientific article published on 01 March 2006

Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence

scientific article published on 23 February 2017

Electron dynamics upon ionization: control of the timescale through chemical substitution and effect of nuclear motion

scientific article published in March 2015

Electronic Control of Initial Nuclear Dynamics Adjacent to a Conical Intersection

scientific article published on 18 December 2014

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

scientific article published in 1994

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

scientific article published on 29 March 2010

Factors controlling the synchronous versus asynchronous mechanism of the Cope rearrangement

scientific article published in 1990

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 the perylene radical cation and an inaccessible D(0)/D(1) conical intersection: An MMVB, RASSCF, and TD-DFT computational study

scientific article published in January 2010

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

Geometric Rotation of the Nuclear Gradient at a Conical Intersection: Extension to Complex Rotation of Diabatic States

scientific article published in July 2015

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

Ground- and Excited-State Surfaces for the [2+2]-Photocycloaddition of α,β-Enones to Alkenes

scientific article published in 2000

How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation

scientific article published in 2022

How the conical intersection seam controls chemical selectivity in the photocycloaddition of ethylene and benzene

scientific article published on 28 November 2012

Hydrogen bonding controls excited-state decay of the photoactive yellow protein chromophore

scientific article

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

article published in 2000

Intramolecular charge transfer in 4-aminobenzonitriles does not necessarily need the twist

scientific article published in May 2005

Intramolecular electron transfer in bis(methylene) adamantyl radical cation: a case study of diabatic trapping

scientific article

Key Role of a Threefold State Crossing in the Ultrafast Decay of Electronically Excited Cytosine

MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF2 and C(OH)2 to the Ethene Double Bond ⬇️

scientific article published on 01 April 1997

Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) ino-Hydroxyphenyl-(1,3,5)-triazine

scientific article published on 01 August 2005

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 photophysics and photochromic potential of 1,2-dihydronaphthalene (DHN): a combined CASPT2//CASSCF-topological and MMVB-dynamical investigation

scientific article

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

scientific article published in November 1995

Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States

scientific article published on 13 June 2019

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

Molecular mechanics-valence bond method for planar conjugated hydrocarbon cations

scientific article published in October 2007

New Algorithms for Optimizing and Linking Conical Intersection Points

scientific article published in February 2008

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes

scientific article published in September 2014

Non-Adiabatic Direct Dynamics Study of Chromium Hexacarbonyl Photodissociation ⬇️

scientific article published on 15 October 2002

Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations ⬇️

scientific article published on 10 January 2003

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections

scientific article published in December 2011

Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations

scientific article published on 01 March 2016

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

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

Photochemical reaction paths of cis-dienes studied with RASSCF: the changing balance between ionic and covalent excited states

scientific article published on 23 June 2015

Photochemical reactions in biological systems: probing the effect of the environment by means of hybrid quantum chemistry/molecular mechanics simulations

scientific article published on 26 April 2012

Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: the balance between nonadiabatic and adiabatic photocyclization

scientific article published on 01 August 2006

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

scientific article published in 1999

Photoinduced Electron Transfer in Squaraine Dyes: Sensitization of Large Band Gap Semiconductors

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

scientific article published in February 1998

Photophysics of the pi,pi* and n,pi* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics

scientific article published in September 2009

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

Photostability via a sloped conical intersection: a CASSCF and RASSCF study of pyracylene

scientific article published on 01 October 2005

Photostability via sloped conical intersections: a computational study of the excited states of the naphthalene radical cation

scientific article published on 01 December 2006

Photostability via sloped conical intersections: a computational study of the pyrene radical cation

scientific article

Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra

scientific article published on 01 January 2007

Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum

scientific article published on 4 March 2015

Potential energy surfaces of cycloaddition reactions

Potential-energy surfaces for ultrafast photochemistry Static and dynamic aspects

scientific article published in 1998

Preface

scientific article published on 12 June 2007

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

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

article

Publisher's Note: "Nuclear spatial delocalization silences electron density oscillations in 2-phenyl-ethyl-amine (PEA) and 2-phenylethyl-N,N-dimethylamine (PENNA) cations" [J. Chem. Phys. 144, 104110 (2016)]

scientific article published on 01 March 2016

Quadratic Description of Conical Intersections: Characterization of Critical Points on the Extended Seam

scientific article published on 28 February 2007

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

scientific article published in June 2002

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

scientific article published in March 2003

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

Ring puckering of cyclooctatetraene and cyclohexane is induced by pseudo-Jahn–Teller coupling

Second-Order Analysis of Conical Intersections: Applications to Photochemistry and Photophysics of Organic Molecules

Significance of a zwitterionic state for fulgide photochromism: implications for the design of mimics

scientific article published on 16 March 2010

Singlet excited-state dynamics of 5-fluorocytosine and Cytosine: an experimental and computational study

scientific article

Systematic control of photochemistry: the dynamics of photoisomerization of a model cyanine dye.

scientific article

The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations

scientific article published on 01 September 2018

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

scientific article published in 1996

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

scientific article published in 1996

The curvature of the conical intersection seam: an approximate second-order analysis

scientific article published in December 2004

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 photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?

scientific article published on 25 July 2008

The quantum-Ehrenfest method with the inclusion of an IR pulse: Application to electron dynamics of the allene radical cation

scientific article published on 01 July 2020

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

The second-order Ehrenfest method

scientific article published on 4 June 2014

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

Theoretical study of benzotriazole UV photostability: ultrafast deactivation through coupled proton and electron transfer triggered by a charge-transfer state

scientific article published in March 2004

Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene

scientific article published in August 2002

Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes

scientific article published on 17 May 2007

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions

scientific article published on 14 December 2012

Triplet-state formation along the ultrafast decay of excited singlet cytosine

scientific article published in February 2005

Ultrafast Deactivation Channel for Thymine Dimerization

scientific article published on 16 August 2007

Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA

scientific article published on 08 May 2007

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

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

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