about
Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableHydantoin-based molecular photoswitches.Trapping unstable terminal M-O multiple bonds of monocyclopentadienyl niobium and tantalum complexes with Lewis acids.Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistryPhotochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex.Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies.Toward an Optomechanical Control of Photoswitches by Tuning Their Spectroscopical Properties: Structural and Dynamical Insights into Azobenzene.Chiral Hydrogen Bond Environment Providing Unidirectional Rotation in Photoactive Molecular Motors.Modeling, preparation, and characterization of a dipole moment switch driven by Z/E photoisomerization.Role of bifurcation in the bond shifting of cyclooctatetraene.Cyclooctatetraene computational photo- and thermal chemistry: a reactivity model for conjugated hydrocarbons.A theory of nonvertical triplet energy transfer in terms of accurate potential energy surfaces: the transfer reaction from pi,pi* triplet donors to 1,3,5,7-cyclooctatetraene.Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection.Relationship between the excited state relaxation paths of rhodopsin and isorhodopsin.Optomechanical Control of Quantum Yield in Trans-Cis Ultrafast Photoisomerization of a Retinal Chromophore Model.Mechanochemical Tuning of Pyrene Absorption Spectrum Using Force Probes.How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?Probing the Photodynamics of Rhodopsins with Reduced Retinal Chromophores.Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic Center.Thermodynamic, kinetic, and mechanistic study of oxygen atom transfer from mesityl nitrile oxide to phosphines and to a terminal metal phosphido complex.The ultrafast photoisomerizations of rhodopsin and bathorhodopsin are modulated by bond length alternation and HOOP driven electronic effects.A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces.A biomimetic molecular switch at work: coupling photoisomerization dynamics to peptide structural rearrangement.Optomechanical Control of Quantum Yield in Trans -Cis Ultrafast Photoisomerization of a Retinal Chromophore ModelMechanical Forces Alter Conical Intersections TopologyDefinition and determination of the triplet-triplet energy transfer reaction coordinateStructural Substituent Effect in the Excitation Energy of a Chromophore: Quantitative Determination and Application to S-NitrosothiolsUnusual Approach to 3-Aryl-2-aminopyridines through a Radical Mechanism: Synthesis and Theoretical Rationale from Quantum Mechanical Calculations†Synthesis, Optical Properties, and Regioselective Functionalization of 4a-Aza-10a-boraphenanthreneE/Z Photochemical switches: syntheses, properties and applicationsOn the mechanism of the photocyclization of azadienesAlkylmono(cyclopentadienyl)titanium Complexes Containing the 2,2′-Methylenebis(6-tert-butyl-4-methylphenoxido) Ligand – Studies on the Nature of the Catalytic Species Present in α-Olefin Polymerisation ProcessesThe Role of Intersection Space Segments in Photochemical ReactionsThe Role of the Intersection Space in the Photochemistry of Tricyclo[3.3.0.02,6]octa-3,7-dieneC–H Functionalization of BN-Aromatics Promoted by Addition of Organolithium Compounds to the Boron AtomMolecular Switching by Electron HolesStudy of Model Systems for Bilirubin and Bilin Chromophores: Determination and Modification of Thermal and Photochemical PropertiesTuning molecular excitation energy with external forcesModulating Nitric Oxide Release by S-Nitrosothiol Photocleavage: Mechanism and Substituent EffectsFirst principles study of photostability within hydrogen-bonded amino acids
P50
Q29396781-10224A0E-EBFF-43C9-A03D-44CF5C51F389Q30915715-1A080B47-7D56-4150-8485-254BAF56FFAFQ33719696-A9B4E5CC-A4D1-406E-BD83-C426B175777CQ35808683-AADBEA45-5637-4E7E-A5E6-26225F0BE72BQ36861606-41FEFD40-3A19-4FFC-B759-CC7AB5B8A0F5Q40286630-931CF450-DDE9-4621-9600-9C1EF15FEAC1Q40308983-7180CBB3-ADC3-4F66-A292-4C9D0A6E479CQ40633939-830B9DF6-C08B-42CA-8215-4769B32ECCA7Q43009728-0F85EAC2-0682-4C74-9FCB-5FE4FC247265Q43956214-E92A4088-879A-43B1-9240-F07161D37EFDQ44215954-9B03624F-41F2-448E-A2EA-EEBE624F00C5Q44988997-9D39C19E-B72B-4AC8-A066-4D60864BE044Q46432938-7989FE90-BE24-49EC-A716-EDFDCA21D92BQ46732146-F33BC720-DFCB-4F59-8024-EB579C73E0FCQ48046010-C22B77AD-1EE5-4892-A65C-29C21F57FA56Q48049930-D7B693BB-CA20-43C7-B6F6-23DACFA21B01Q48336381-24399F9C-DF8F-4AAB-8F5C-527FFCA12BACQ50237887-2ED8C40E-0E9B-4C9E-B2AA-C42197CBF63AQ50249491-1586F35A-51EF-48F9-8451-E07CEE1B984FQ50273769-2B2B1CB2-2A5C-46CE-93A4-79682C03C354Q50526264-E46B8BB6-2A77-44FF-8105-1FA320F51087Q51963925-1C334861-324A-4E22-9667-81EA674A1DCAQ52984973-7FF29798-3F0F-4B2B-919F-D697D0631D46Q57566005-58CACA2E-D812-46DD-9B59-48E3E76EE8E3Q57566009-40573ABD-AA04-4B3F-A9E8-C6C3EAFE5117Q57566013-48560BA5-290B-4342-96BB-2D8AC7A7F4E7Q57566019-3116535D-F8EC-425C-900D-B9896EDF7C08Q57966437-BB2819F9-B62A-4787-A148-23DC7B274179Q58830871-1B6F20A6-784C-4547-A0DB-FBBF08AEF846Q58830889-D02CCCE7-5656-4889-8567-DEDA08D1E7A4Q58830897-8A7EFE30-AB42-400B-8395-FC723AB7ADF1Q59126222-7C338437-D8EF-48A0-AA79-ABBF0F3D2BD8Q59463672-654F1EF1-4039-41EE-BCC6-7FD9FEB1381EQ59463674-5ACF735E-CBC3-4F1E-90ED-2A04B293443CQ59464781-3AD570E1-C61A-467C-9BCC-0783687DD5DCQ59464782-225A72C5-E779-4EDE-8EA3-7D073FF3363DQ59464785-3A5ACF20-C6A9-4EBF-A400-FEC7AF100B55Q59464786-196A34F8-A3B6-4F81-82B8-7807917D9719Q59464787-308D1A81-46D7-4B2D-B252-55B26FB670F6Q59464790-3DE15FF0-5AD6-42E2-8700-B1E9E0913B81
P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Luis Manuel Frutos
@ast
Luis Manuel Frutos
@en
Luis Manuel Frutos
@es
Luis Manuel Frutos
@sl
type
label
Luis Manuel Frutos
@ast
Luis Manuel Frutos
@en
Luis Manuel Frutos
@es
Luis Manuel Frutos
@sl
prefLabel
Luis Manuel Frutos
@ast
Luis Manuel Frutos
@en
Luis Manuel Frutos
@es
Luis Manuel Frutos
@sl
P1053
A-2806-2012
P106
P1153
6603387913
P21
P2798
P31
P3829
P496
0000-0003-1036-7108