CHENG, CHENG; FANG, QIU; FERNANDEZ-ALBERTI, S.; LONG, RUN

Depleted Oxygen Defect State Enhancing Tungsten Trioxide Photocatalysis: A Quantum Dynamics Perspective

Journal of Physical Chemistry Letters; Año: 2022 vol. 13 p. 5571 - 5580

NEGRIN-YUVERO, HASSIEL; MUKAZHANOVA, ALIYA; FREIXAS, VICTOR M.; TRETIAK, SERGEI; SHARIFZADEH, SAHAR; FERNANDEZ-ALBERTI, SEBASTIAN

Vibronic Photoexcitation Dynamics of Perylene Diimide: Computational Insights

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2022 vol. 126 p. 733 - 741

SALDAÑO, TADEO. E.; NAHUEL ESCOBEDO; JULIA MARCHETTI; DIEGO JAVIER ZEA; JUAN MAC DONAGH; ANA JULIA VELEZ RUEDA; EDUARDO GONIK; AGUSTINA GARCÍA MELANI; TOMÁS PETERS; NICOLÁS DEMITROFF; FERNANDEZ ALBERTI, SEBASTIAN; NICOLAS PALOPOLI; MARIA SILVINA FORNASARI; GUSTAVO PARISI

Impact of protein conformational diversity on AlphaFold predictions

BIOINFORMATICS (OXFORD, ENGLAND); Lugar: Oxford; Año: 2022 vol. 38 p. 2742 - 2748

TRACY, DUSTIN A.; FERNANDEZ-ALBERTI, SEBASTIAN; TRETIAK, SERGEI; ROITBERG, ADRIAN E.

Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2022 vol. 18 p. 5213 - 5220

FORDE, AARON; FREIXAS, VICTOR M.; FERNANDEZ-ALBERTI, SEBASTIAN; NEUKIRCH, AMANDA J.; TRETIAK, SERGEI

Charge-Transfer Luminescence in a Molecular Donor-Acceptor Complex: Computational Insights

Journal of Physical Chemistry Letters; Año: 2022 vol. 13 p. 8755 - 8760

FREIXAS, VICTOR MANUEL; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN

Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics

Journal of Physical Chemistry Letters; Año: 2022 vol. 13 p. 8495 - 8501

FREIXAS, VICTOR M.; KEEFER, DANIEL; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN; MUKAMEL, SHAUL

Ultrafast coherent photoexcited dynamics in a trimeric dendrimer probed by X-ray stimulated-Raman signals

Chemical Science; Año: 2022 vol. 13 p. 6373 - 6384

TAMMIE NELSON; FERNANDEZ-ALBERTI, SEBASTIAN; SERGEI TRETIAK

Modeling excited state molecular dynamics beyond Born-Oppenheimer regime

Nature Computational Science; Año: 2022 vol. 2 p. 689 - 692

LAURA ALFONSO HERNANDEZ; FREIXAS, VICTOR MANUEL; RODRIGUEZ-HERNANDEZ, BEATRIZ; SERGEI TRETIAK; FERNANDEZ-ALBERTI, SEBASTIAN; OLDANI, NICOLAS

Exciton-vibrational dynamics induces efficient self-trapping in a substituted nanoring

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2022 vol. 24 p. 24095 - 24104

SONG, HUAJING; FREIXAS, VICTOR M.; FERNANDEZ-ALBERTI, SEBASTIAN; WHITE, ALEXANDER J.; ZHANG, YU; MUKAMEL, SHAUL; GOVIND, NIRANJAN; TRETIAK, SERGEI

An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2021 vol. 17 p. 3629 - 3643

ALFONSO-HERNANDEZ, L.; OLDANI, N.; ATHANASOPOULOS, S.; LUPTON, J.M.; TRETIAK, S.; FERNANDEZ-ALBERTI, S.

Photoinduced Energy Transfer in Linear Guest-Host Chromophores: A Computational Study

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2021 vol. 125 p. 5303 - 5313

CHENG, CHENG; FANG, QIU; FERNANDEZ-ALBERTI, S.; LONG, RUN

Controlling Charge Carrier Trapping and Recombination in BiVO4with the Oxygen Vacancy Oxidation State

Journal of Physical Chemistry Letters; Año: 2021 vol. 12 p. 3514 - 3521

FREIXAS, VICTOR M.; WHITE, ALEXANDER J.; NELSON, TAMMIE; SONG, HUAJING; MAKHOV, DMITRY V.; SHALASHILIN, DMITRII; FERNANDEZ-ALBERTI, SEBASTIAN; TRETIAK, SERGEI

Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence

Journal of Physical Chemistry Letters; Año: 2021 vol. 12 p. 2970 - 2982

KEEFER, DANIEL; FREIXAS, VICTOR M.; SONG, HUAJING; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN; MUKAMEL, SHAUL

Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy

Chemical Science; Año: 2021 vol. 12 p. 5286 - 5294

RODRÍGUEZ-HERNÁNDEZ, BEATRIZ; NELSON, TAMMIE; OLDANI, NICOLAS; MARTÍNEZ-MESA, ALIEZER; URANGA-PIÑA, LLINERSY; SEGAWA, YASUTOMO; TRETIAK, SERGEI; ITAMI, KENICHIRO; FERNANDEZ-ALBERTI, SEBASTIAN

Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages

Journal of Physical Chemistry Letters; Año: 2021 vol. 12 p. 224 - 231

PALADIN, LISANNA; BEVILACQUA, MARTINA; ERRIGO, SARA; PIOVESAN, DAMIANO; MI?ETI?, IVAN; NECCI, MARCO; MONZON, ALEXANDER MIGUEL; FABRE, MARIA LAURA; LOPEZ, JOSE LUIS; NILSSON, JULIET F.; RIOS, JAVIER; MENNA, PABLO LORENZANO; CABRERA, MAIA; BUITRON, MARTIN GONZALEZ; KULIK, MARIANE GONÇALVES; FERNANDEZ-ALBERTI, SEBASTIAN; FORNASARI, MARIA SILVINA; PARISI, GUSTAVO; LAGARES, ANTONIO; HIRSH, LAYLA; ANDRADE-NAVARRO, MIGUEL A.; KAJAVA, ANDREY V.; TOSATTO, SILVIO C.E.

RepeatsDB in 2021: Improved data and extended classification for protein tandem repeat structures

NUCLEIC ACIDS RESEARCH; Año: 2021 vol. 49 p. 452 - 457

DE SIO, ANTONIETTA; SOMMER, EPHRAIM; NGUYEN, XUAN TRUNG; GROß, LYNN; POPOVI?, DUKO; NEBGEN, BENJAMIN TYLER; FERNANDEZ-ALBERTI, SEBASTIAN; PITTALIS, STEFANO; ROZZI, CARLO ANDREA; MOLINARI, ELISA; MENA-OSTERITZ, ELENA; BÄUERLE, PETER; FRAUENHEIM, THOMAS; TRETIAK, SERGEI; LIENAU, CHRISTOPH

Intermolecular conical intersections in molecular aggregates

NATURE NANOTECHNOLOGY; Año: 2021 vol. 16 p. 63 - 68

BALATTI, GALO. E.; BARLETTA, G. PATRICIO; PARISI, GUSTAVO; TOSATTO, SILVIO. C. E.; BELLANDA, MASSIMO; FERNANDEZ-ALBERTI, SEBASTIAN

Intrinsically Disordered Region Modulates Ligand Binding in Glutaredoxin 1 from Trypanosoma Brucei

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2021 vol. 125 p. 13366 - 13375

BARLETTA, GERMAN P.; BARLETTA, MATIAS; SALDAÑO, TADEO E.; FERNANDEZ ALBERTI, SEBASTIAN

Analysis of changes of cavity volumes in predefined directions of protein motions and cavity flexibility

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2021 vol. 43 p. 391 - 401

CHENG, CHENG; FANG, QIU; SEBASTIAN FERNANDEZ-ALBERTI; LONG, RUN

Depleted Oxygen Defect State Enhancing Tungsten Trioxide Photocatalysis

Journal of Physical Chemistry Letters; Año: 2021 vol. 12 p. 3514 - 3521

YANG, YATING; ZHANG, ZHAOSHENG; FANG, WEI-HAI; FERNANDEZ-ALBERTI, SEBASTIAN; LONG, RUN

Unraveling the quantum dynamics origin of high photocatalytic activity in nitrogen-doped anatase TiO2: Time-domain: ab initio analysis

Journal of Materials Chemistry A; Año: 2020 vol. 8 p. 25235 - 25244

MUKAZHANOVA, ALIYA; MALONE, WALTER; NEGRIN-YUVERO, HASSIEL; FERNANDEZ-ALBERTI, SEBASTIAN; TRETIAK, SERGEI; SHARIFZADEH, SAHAR

Photoexcitation dynamics in perylene diimide dimers

JOURNAL OF CHEMICAL PHYSICS; Año: 2020 vol. 153

AGUILERA, MARIA CAMILA; ROITBERG, ADRIAN E.; KLEIMAN, VALERIA D.; FERNANDEZ-ALBERTI, SEBASTIAN; GALINDO, JOHAN F.

Unraveling Direct and Indirect Energy Transfer Pathways in a Light-Harvesting Dendrimer

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2020 vol. 124 p. 22383 - 22391

MALONE, WALTER; NEBGEN, BENJAMIN; WHITE, ALEXANDER; ZHANG, YU; SONG, HUAJING; BJORGAARD, JOSIAH A.; SIFAIN, ANDREW E.; RODRIGUEZ-HERNANDEZ, BEATRIZ; FREIXAS, VICTOR M.; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; NELSON, TAMMIE R.; TRETIAK, SERGEI

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2020 vol. 16 p. 5771 - 5783

FREIXAS, VICTOR M.; NELSON, TAMMIE; ONDARSE-ALVAREZ, DIANELYS; NIJJAR, PARMEET; MIKHAILOVSKY, ALEXANDER; ZHOU, CHENG; FERNANDEZ-ALBERTI, SEBASTIAN; BAZAN, GUILLERMO C.; TRETIAK, SERGEI

Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?

JOURNAL OF CHEMICAL PHYSICS; Año: 2020 vol. 153

NEGRIN-YUVERO, H.; FREIXAS, V.M.; RODRIGUEZ-HERNANDEZ, B.; ROJAS-LORENZO, G.; TRETIAK, S.; BASTIDA, A.; FERNANDEZ-ALBERTI, S.

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2020 vol. 16 p. 7289 - 7298

ALFONSO-HERNANDEZ, L.; ATHANASOPOULOS, S.; TRETIAK, S.; MIGUEL, B.; BASTIDA, A.; FERNANDEZ-ALBERTI, S.

Vibrational energy redistribution during donor-acceptor electronic energy transfer: Criteria to identify subsets of active normal modes

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2020 vol. 22 p. 18454 - 18466

RODRÍGUEZ-HERNÁNDEZ, B.; OLDANI, N.; MARTÍNEZ-MESA, A.; URANGA-PIÑA, L.; TRETIAK, S.; FERNANDEZ-ALBERTI, S.

Photoexcited energy relaxation and vibronic couplings in π-conjugated carbon nanorings

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2020 vol. 22 p. 15321 - 15332

FREIXAS, V.M.; TRETIAK, S.; MAKHOV, D.V.; SHALASHILIN, D.V.; FERNANDEZ-ALBERTI, S.

Vibronic Quantum Beating between Electronic Excited States in a Heterodimer

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2020 vol. 124 p. 3992 - 4001

FREIXAS, V.M.; OLDANI, N.; FRANKLIN-MERGAREJO, R.; TRETIAK, S.; FERNANDEZ-ALBERTI, S.

Electronic Energy Relaxation in a Photoexcited Fully Fused Edge-Sharing Carbon Nanobelt

Journal of Physical Chemistry Letters; Año: 2020 vol. 11 p. 4711 - 4719

SALDANÕ, TADEO E.; FREIXAS, VICTOR M.; TOSATTO, SILVIO C. E.; PARISI, GUSTAVO; FERNANDEZ-ALBERTI, SEBASTIAN

Exploring Conformational Space with Thermal Fluctuations Obtained by Normal-Mode Analysis

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2020 vol. 60 p. 3068 - 3080

NELSON, TAMMIE R.; WHITE, ALEXANDER J.; BJORGAARD, JOSIAH A.; SIFAIN, ANDREW E.; ZHANG, YU; NEBGEN, BENJAMIN; FERNANDEZ-ALBERTI, SEBASTIAN; MOZYRSKY, DMITRY; ROITBERG, ADRIAN E.; TRETIAK, SERGEI

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

CHEMICAL REVIEWS.; Año: 2020 vol. 120 p. 2215 - 2287

BARLETTA, G. P.; FRANCHINI, G.; CORSICO, B.; FERNANDEZ-ALBERTI, S.

Fatty Acid and Retinol-Binding Protein: Unusual Protein Conformational and Cavity Changes Dictated by Ligand Fluctuations

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2019 vol. 59 p. 3545 - 3555

SALDAÑO, TADEO E.; TOSATTO, SILVIO C. E.; PARISI, GUSTAVO; FERNANDEZ-ALBERTI, SEBASTIAN

Network analysis of dynamically important residues in protein structures mediating ligand-binding conformational changes

EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS; Año: 2019 vol. 48 p. 559 - 568

FREIXAS, V. M.; ONDARSE-ALVAREZ, D.; TRETIAK, S.; MAKHOV, D. V.; SHALASHILIN, D. V.; FERNANDEZ-ALBERTI, S.

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

JOURNAL OF CHEMICAL PHYSICS; Año: 2019 vol. 150

BARLETTA, GERMAN P.; FERNANDEZ-ALBERTI, SEBASTIAN

Protein Fluctuations and Cavity Changes Relationship

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2018 vol. 14 p. 998 - 1008

RODRIGUEZ-HERNANDEZ, BEATRIZ; ONDARSE-ALVAREZ, DIANELYS; OLDANI, NICOLAS; MARTINEZ-MESA, ALIEZER; URANGA-PINA, LLINERSY; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN

Modification of Optical Properties and Excited State Dynamics by Linearizing Cyclic Paraphenylene Chromophores

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2018 vol. 122 p. 16639 - 16648

NELSON, TAMMIE R.; ONDARSE-ALVAREZ, DIANELYS; OLDANI, NICOLAS; RODRIGUEZ-HERNANDEZ, BEATRIZ; ALFONSO-HERNANDEZ, LAURA; GALINDO, JOHAN F.; KLEIMAN, VALERIA D.; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

NATURE COMMUNICATIONS; Año: 2018 vol. 9

FREIXAS, VICTOR M.; FERNANDEZ-ALBERTI, SEBASTIAN; MAKHOV, DMITRY V.; TRETIAK, SERGEI; SHALASHILIN, DMITRII

An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2018 vol. 20 p. 17762 - 17772

SIFAIN, ANDREW E.; BJORGAARD, JOSIAH A.; NELSON, TAMMIE R.; NEBGEN, BENJAMIN T.; WHITE, ALEXANDER J.; GIFFORD, BRENDAN J.; GAO, DAVID W.; PREZHDO, OLEG V.; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI

Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π-Conjugated Oligomers with the NEXMD Software

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2018 vol. 14 p. 3955 - 3966

ONDARSE-ALVAREZ, DIANELYS; NELSON, TAMMIE; LUPTON, JOHN M.; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN

Let Digons be Bygones: The Fate of Excitons in Curved pi-Systems

The Journal of Physical Chemistry Letters; Año: 2018 vol. 9 p. 7123 - 7129

ONDARSE-ALVAREZ, D.; OLDANI, N.; ROITBERG, A. E.; KLEIMAN, V.; TRETIAK, S.; FERNANDEZ-ALBERTI, S.

Energy transfer and spatial scrambling of an exciton in a conjugated dendrimer

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2018 vol. 20 p. 29648 - 29660

BARLETTA, GERMAN P.; HASENAHUER, MARCIA ANAHI; FORNASARI, MARIA SILVINA; PARISI, GUSTAVO; FERNANDEZ-ALBERTI, SEBASTIAN

Dynamics fingerprints of active conformers of epidermal growth factor receptor kinase

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2018 vol. 39 p. 2472 - 2480

OLDANI, N.; DOORN, S.K.; TRETIAK, S.; FERNANDEZ-ALBERTI, S.

Photoinduced dynamics in cycloparaphenylenes: Planarization, electron-phonon coupling, localization and intra-ring migration of the electronic excitation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2017 vol. 19 p. 30914 - 30924

MONZON, ALEXANDER MIGUEL; ZEA, DIEGO JAVIER; FORNASARI, MARÍA SILVINA; SALDAÑO, TADEO E.; FERNANDEZ-ALBERTI, SEBASTIAN; TOSATTO, SILVIO C. E.; PARISI, GUSTAVO

Conformational diversity analysis reveals three functional mechanisms in proteins

PLOS COMPUTATIONAL BIOLOGY; Año: 2017 vol. 13

FRANKLIN-MERGAREJO, RICARDO; NELSON, TAMMIE; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN

Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2017 vol. 19 p. 9478 - 9484

ATHANASOPOULOS, STAVROS; ALFONSO HERNANDEZ, LAURA; BELJONNE, DAVID; FERNANDEZ-ALBERTI, SEBASTIAN; TRETIAK, SERGEI

Ultrafast Non-Förster Intramolecular Donor-Acceptor Excitation Energy Transfer

Journal of Physical Chemistry Letters; Año: 2017 vol. 8 p. 1688 - 1694

MAKHOV, DMITRY; SYMONDS, CHRISTOPHER; FERNANDEZ-ALBERTI, SEBASTIAN; SHALASHILIN, DMITRII

A b initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach

CHEMICAL PHYSICS; Año: 2017

ZHENG, FULU; FERNANDEZ-ALBERTI, SEBASTIAN; TRETIAK, SERGEI; ZHAO, YANG

Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2017 vol. 121 p. 5331 - 5339

NELSON, TAMMIE; FERNANDEZ-ALBERTI, SEBASTIAN; ROITBERG, ADRIAN E.; TRETIAK, SERGEI

Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores

The Journal of Physical Chemistry Letters; Año: 2017 vol. 8 p. 3020 - 3031

SALDAÑO, TADEO. E.; ZANOTTI, GIUSEPPE; PARISI, GUSTAVO; FERNANDEZ-ALBERTI, SEBASTIAN

Evaluating the effect of mutations and ligand binding on transthyretin homotetramer dynamics

PLOS ONE; Año: 2017 vol. 12

ZANOTTI, GIUSEPPE; VALLESE, FRANCESCA; FERRARI, ALBERTO; MENOZZI, ILARIA; SALDAÑO, TADEO E.; BERTO, PAOLA; FERNANDEZ-ALBERTI, SEBASTIAN; BERNI, RODOLFO

Structural and dynamics evidence for scaffold asymmetric flexibility of the human transthyretin tetramer

PLOS ONE; Año: 2017 vol. 12

HASENAHUER, MARCIA ANAHI; BARLETTA, GERMAN PATRICIO; FERNANDEZ-ALBERTI, SEBASTIÁN; PARISI, GUSTAVO; FORNASARI, MARÍA SILVINA

Pockets as structural descriptors of EGFR kinase conformations

PLOS ONE; Año: 2017 vol. 12

FERNANDEZ-ALBERTI, SEBASTIAN; MAKHOV, DMITRY V.; TRETIAK, SERGEI; SHALASHILIN, DMITRII V.

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2016 vol. 18 p. 10028 - 10040

TADEO E. SALDAÑO; A. MONZON; GUSTAVO PARISI; SEBASTIAN FERNANDEZ ALBERTI

Evolutionary Conserved Positions Define Protein Conformational Diversity

PLOS COMPUTATIONAL BIOLOGY; Lugar: San Francisco; Año: 2016 vol. 12 p. 1004775 - 1004800

FERNANDEZ-ALBERTI, SEBASTIAN; MAKHOV, DMITRY V.; TRETIAK, SERGEI; SHALASHILIN, DMITRII V.

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2016 vol. 18 p. 10028 - 10040

NELSON, TAMMIE; NAUMOV, ARTEM; FERNANDEZ-ALBERTI, SEBASTIAN; TRETIAK, SERGEI

Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

CHEMICAL PHYSICS; Año: 2016 vol. 481 p. 84 - 90

FRANKLIN-MERGAREJO, R.; ALVAREZ, D. ONDARSE; TRETIAK, S.; FERNANDEZ-ALBERTI, S.

Carbon nanorings with inserted acenes: Breaking symmetry in excited state dynamics

Scientific Reports; Año: 2016 vol. 6

ONDARSE-ALVAREZ, D.; KÖMÜRLÜ, S.; ROITBERG, A.E.; PIERDOMINICI-SOTTILE, G.; TRETIAK, S.; FERNANDEZ-ALBERTI, S.; KLEIMAN, V.D.

Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2016 vol. 18 p. 25080 - 25089

ALFONSO HERNANDEZ, LAURA; NELSON, TAMMIE; GELIN, MAXIM F.; LUPTON, JOHN M.; TRETIAK, SERGEI; FERNANDEZ-ALBERTI, SEBASTIAN

Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles

Journal of Physical Chemistry Letters; Año: 2016 vol. 7 p. 4936 - 4944

MARCOS GROSSO; ADRIAN KALSTEIN; GUSTAVO PARISI; ADRIAN E. ROITBERG; SEBASTIAN FERNANDEZ ALBERTI

On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a protein

JOURNAL OF CHEMICAL PHYSICS; Lugar: American Institute of Physics; Año: 2015 vol. 124 p. 245101 - 245122

JOHAN GALINDO; E. ATAS; A. ALTAN; D. G. KURODA; SEBASTIAN FERNANDEZ ALBERTI; SERGEI TETRIAK; ADRIAN E. ROITBERG

Dynamics of energy transfer in a conjugated dendrimer driven by ultrafast localization of excitations

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Lugar: Washington; Año: 2015 vol. 137 p. 11637 - 11644

W. P. BRICKER; P. M. SHENAI; A. GOSH; M. GRACE; M. ENRIQUEZ; P. H. LAMBREV; Z. LIU; H.-S. TAN; C. S. LO; SERGEI TETRIAK; SEBASTIAN FERNANDEZ ALBERTI; YANG ZHAO

Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study

Scientific Reports; Año: 2015 vol. 5 p. 13625 - 13641

P. M. SHENAI; SEBASTIAN FERNANDEZ ALBERTI; W. P. BRICKER; SERGEI TETRIAK; YANG ZHAO

Internal Conversion and vibrational energy redistribution in Chlorophyll A

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2015 vol. 120 p. 49 - 58

TAMMIE NELSON; SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG; SERGEI TETRIAK

Nonadiabatic excited-state molecular dynamics: Modeling photophysics in organic conjugated materials

ACCOUNTS OF CHEMICAL RESEARCH; Lugar: Washington; Año: 2014 vol. 47 p. 1155 - 1164

NICOLAS OLDANI; SERGEI TETRIAK; GUILLERMO BAZAN; SEBASTIAN FERNANDEZ ALBERTI

Modeling of Internal Conversion in photoexcited conjugated molecular donor used in organic photovoltaics

ENERGY & ENVIRONMENTAL SCIENCE; Lugar: CAMBRIDGE; Año: 2014 vol. 7 p. 1175 - 1184

DIANELYS ONDARSE ALVAREZ; NICOLAS OLDANI; SERGEI TETRIAK; SEBASTIAN FERNANDEZ ALBERTI

Computational Study of Photoexcited Dynamics in Bichromophoric Cross-Shaped Oligo fl uorene

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2014 vol. 118 p. 10742 - 10753

MIGUEL ANGEL SOLER; TAMMIE NELSON; ADRIAN E. ROITBERG; SERGEI TRETIAK; SEBASTIAN FERNANDEZ ALBERTI

Signature of Nonadiabatic coupling in excited state vibrational modes

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2014 vol. 118 p. 10372 - 10379

LYUDMYLA ADAMSKA; IFFAT NAYYAR; HANG CHEN; ANNA K. SWAN; NICOLAS OLDANI; SEBASTIAN FERNANDEZ ALBERTI; MATTHEW R. GOLDER; RAMESH JASTI; STEPHEN K. DOORN; SERGEI TRETIAK

Self-Trapping of Excitons, Violation of Condon Approximation, and Efficient Fluorescence in Conjugated Cycloparaphenylenes

NANO LETTERS (PRINT); Lugar: Washington; Año: 2014 vol. 14 p. 6539 - 6546

LAURA ALFONSO HERNANDEZ; TAMMIE NELSON; SERGEI TETRIAK; SEBASTIAN FERNANDEZ ALBERTI

Photoexcited Energy Transfer in a Weakly Coupled Dimer

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2014 vol. 119 p. 7242 - 7252

JOHAN GALINDO; SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG

Electronic excited state-specific IR spectra for phenylene ethynylene dendrimer building blocks

JOURNAL OF PHYSICAL CHEMISTRY C; Lugar: Washington; Año: 2013 vol. 117 p. 26517 - 26528

TAMMIE NELSON; SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2013

TAMMIE NELSON; SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK

Nonadiabatic Excited-State Molecular Dynamics: Treatment of Electronic Decoherence

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2013 vol. 138 p. 224111 - 224124

TAMMIE NELSON; SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG; SERGEI TRETIAK

Conformational Disorder in Energy Transfer: Beyond Forster Theory

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2013 vol. 15 p. 9245 - 9256

EZEQUIEL JURITZ; NICOLAS PALOPOLI; MARIA SILVINA FORNASARI; SEBASTIAN FERNANDEZ ALBERTI; GUSTAVO PARISI

Protein conformational diversity modulates sequence divergence

MOLECULAR BIOLOGY AND EVOLUTION; Lugar: Oxford; Año: 2013 vol. 30 p. 79 - 87

SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG; VALERIA KLEIMAN; TAMMIE NELSON; SERGEI TRETIAK

Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 137 p. 526 - 535

SEBASTIAN FERNANDEZ ALBERTI; ADRIAN E. ROITBERG; TAMMIE NELSON; SERGEI TRETIAK

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 37 p. 14512 - 14522

TAMMIE NELSON; SEBASTIAN FERNANDEZ ALBERTI; VLADIMIR CHERNIAK; ADRIAN E. ROITBERG; SERGEI TRETIAK

Nonadiabatic Excited-State Molecular Dynamics (NA-ESMD). Numerical tests of convergence and parameters

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 136 p. 54108 - 54120

MIGUEL ANGEL SOLER BASTIDA; ADRIAN E. ROITBERG; TAMMIE NELSON; SERGEI TRETIAK; SEBASTIAN FERNANDEZ ALBERTI

Analysis of state-specific vibrations coupled to the unidirectional energy transfer in conjugated dendrimers

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2012 vol. 116 p. 9802 - 9810

ADOLFO BASTIDA PASCUAL; MIGUEL ANGEL SOLER; JOSE ZUÑIGA; ALBERTO REQUENA; ADRIAN KALSTEIN; SEBASTIAN FERNANDEZ ALBERTI

Hybrid Quantum/Classical simulations of the vibrational relaxation of the Amide I mode of N-methylacetamide in D2O solution

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2012 vol. 116 p. 2969 - 2980

TAMMIE NELSON; SEBASTIAN FERNANDEZ ALBERTI; VLADIMIR CHERNIAK; ADRIAN E. ROITBERG; SERGEI TRETIAK

Nonadiabatic Excited-State Molecular Dynamics modeling of photoinduced dynamics in conjugated molecules

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2011 vol. 115 p. 5402 - 5414

EZEQUIEL JURITZ; SEBASTIAN FERNANDEZ ALBERTI; GUSTAVO PARISI

PCDB: A database of protein conformational diversity

NUCLEIC ACIDS RESEARCH; Año: 2010 vol. 39 p. 475 - 479

SEBASTIAN FERNANDEZ ALBERTI; VALERIA KLEIMAN; SERGEI TRETIAK; ADRIAN E. ROITBERG

Unidirectional energy transfer in conjugated molecules: the crucial role of high frequency C(triple)C bonds

The Journal of Physical Chemistry Letters; Año: 2010 vol. 1 p. 2699 - 2704

ADRIAN KALSTEIN; SEBASTIAN FERNANDEZ ALBERTI; ADOLFO BASTIDA PASCUAL; MIGUEL ANGEL SOLER; M. H. FARAG; JOSE ZUÑIGA; ALBERTO REQUENA

Vibrational dynamics of polyatomic molecules in solution: time evolution, mixing, and assignment of the instantaneous normal modes

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2010 vol. 128 p. 769 - 782

ADOLFO BASTIDA PASCUAL; MIGUEL ANGEL SOLER ; JOSE ZUÑIGA; ALBERTO REQUENA; ADRIAN KALSTEIN; SEBASTIAN FERNANDEZ ALBERTI

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water

JOURNAL OF CHEMICAL PHYSICS; Año: 2010 vol. 132 p. 224501 - 224513

ADOLFO BASTIDA PASCUAL; MIGUEL ANGEL SOLER; JOSE ZUÑIGA; ALBERTO REQUENA; ADRIAN KALSTEIN; SEBASTIAN FERNANDEZ ALBERTI

Molecular dynamics simulations and instantaneous normal mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-D in liquid deuterated water

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2010 vol. 114 p. 11450 - 11461

RUTH PIETRI; ARIEL LEWIS; RUTH LEON; GUILLERMINA CASABONA; L. KIGER; SYUN-RU YEH; SEBASTIAN FERNANDEZ ALBERTI; MICHAEL MARDEN; CARMEN CADILLA; JUAN LOPEZ GARRIGA

Factors Controlling the Reactivity of Hydrogen Sulfide with Hemeproteins

BIOCHEMISTRY; Año: 2009 vol. 48 p. 4881 - 4894

SEBASTIAN FERNANDEZ ALBERTI; VALERIA KLEIMAN; SERGEI TRETIAK; ADRIAN E. ROITBERG

Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2009 vol. 113 p. 7535 - 7542

GERMAN ROJAS-LORENZO; JESUS RUBAYO-SONEIRA; SEBASTIAN FERNANDEZ-ALBERTI

Dynamics of exciplex formation in rare gas media

CHEMICAL PHYSICS; Año: 2009 vol. 362 p. 34 - 40

SANDRA MAGUID; SEBASTIAN FERNANDEZ ALBERTI; JULIAN ECHAVE

Evolutionary conservation of protein vibrational dynamics

GENE; Año: 2008 vol. 422 p. 7 - 13

SEBASTIAN FERNANDEZ ALBERTI; DANIEL E. BACELO; ROBERT C. BINNING JR.; JULIAN ECHAVE; MAJED CHERGUI; JUAN LOPEZ GARRIGA

Sulfide-binding hemoglobins: Effect of mutations on active-site flexibility

BIOPHYSICAL JOURNAL; Año: 2006 vol. 91 p. 1698 - 1709

SANDRA MAGUID; SEBASTIAN FERNANDEZ ALBERTI; GUSTAVO PARISI; JULIAN ECHAVE

Evolutionary conservation of protein backbone flexibility

JOURNAL OF MOLECULAR EVOLUTION; Año: 2006 vol. 63 p. 448 - 457

S. MAGUID, S. FERNANDEZ ALBERTI, L. FERRELLI, J. ECHAVE

Exploring the common dynamics of homologous proteins: Application to the globin fold

BIOPHYSICAL JOURNAL; Año: 2005 vol. 89 p. 3 - 13

G. ROJAS-LORENZO, J. RUBAYO-SONEIRA, S. FERNANDEZ-ALBERTI, M. CHERGUI

Non-adiabatic dynamics of excited Hg (3P1) in Ar matrices

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2003 vol. 107 p. 8225 - 8231

C. R. GONZALEZ, S. FERNANDEZ-ALBERTI, J. ECHAVE, J. HELBING AND M. CHERGUI

Simulation of the absorption band of the D state of Hg2 in rare gas matrices

CHEMICAL PHYSICS LETTERS; Año: 2003 vol. 367 p. 651 - 656

C. R. GONZALEZ, S. FERNANDEZ ALBERTI, J. ECHAVE, M. CHERGUI

Vibrational coherence and non-adiabatic dynamics in the condensed phase

JOURNAL OF CHEMICAL PHYSICS; Año: 2002 vol. 116 p. 3343 - 3352

S. FERNÁNDEZ ALBERTI, J. ECHAVE, V. ENGEL, N. HALBERSTADT AND J.A. BESWICK

Hybrid Quantum/Classical Study of ICN in an Ar matrix: Photofragmentation and Cage Exit

JOURNAL OF CHEMICAL PHYSICS; Año: 2000 vol. 113 p. 1027 - 1034

J. HELBING, M. CHERGUI, N. HALBERSTADT, J. A. BESWICK, S. FERNÁNDEZ-ALBERTI, J. ECHAVE.

Caging and Excited State Emission of ICN Trapped in Cryogenic Matrices: Theory and Experiment

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Año: 2000 vol. 2 p. 4131 - 4138

S. FERNÁNDEZ ALBERTI, N. HALBERSTADT, J. A. BESWICK, A. BASTIDA, J. ZUÑIGA AND A. REQUENA

Intramolecular Vibrational Redistribution and Fragmentation Dynamics of I2Nen (n=2-6) Clusters

JOURNAL OF CHEMICAL PHYSICS; Año: 1999 vol. 111 p. 239 - 244

S. FERNÁNDEZ ALBERTI, N. HALBERSTADT, J. A. BESWICK, AND J. ECHAVE

A Theoretical Study of Photofragmentation and Geminate Recombination of ICN in Solid Ar

JOURNAL OF CHEMICAL PHYSICS; Año: 1998 vol. 109 p. 2844 - 2850

SEBASTIFIN FERNFINDEZ ALBERTI , JULIFIN ECHAVE

Theoretical study of the solvatochromism of a merocyanine dye

CHEMICAL PHYSICS; Año: 1997 p. 183 - 194