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2008 |
Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry |
Lasorne, Benjamin
; Sicilia, Fabrizio
; Bearpark, Michael J.
; Robb, Michael A.
; Worth, Graham A.
; Blancafort San José, Lluís
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Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry |
Lasorne, Benjamin
; Sicilia, Fabrizio
; Bearpark, Michael J.
; Robb, Michael A.
; Worth, Graham A.
; Blancafort San José, Lluís
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5 febrer 2010 |
Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine |
Asturiol Bofill, David
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Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine |
Asturiol Bofill, David
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A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene |
Li, Quansong
; Blancafort San José, Lluís
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2013 |
A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene |
Li, Quansong
; Blancafort San José, Lluís
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Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps |
Ruiz-Barragán, Sergi
; Robb, Michael A.
; Blancafort San José, Lluís
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2013 |
Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps |
Ruiz-Barragán, Sergi
; Robb, Michael A.
; Blancafort San José, Lluís
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Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations |
Ruiz-Barragán, Sergi
; Morokuma, Keiji
; Blancafort San José, Lluís
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14 abril 2015 |
Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations |
Ruiz-Barragán, Sergi
; Morokuma, Keiji
; Blancafort San José, Lluís
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2004 |
The curvature of the conical intersection seam: an approximate second-order analysis |
Paterson, Martin J.
; Bearpark, Michael J.
; Robb, Michael A.
; Blancafort San José, Lluís
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The curvature of the conical intersection seam: an approximate second-order analysis |
Paterson, Martin J.
; Bearpark, Michael J.
; Robb, Michael A.
; Blancafort San José, Lluís
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Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations |
Blancafort San José, Lluís
; Voityuk , Alexander A.
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5 juny 2018 |
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations |
Blancafort San José, Lluís
; Voityuk, Alexander A.
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15 febrer 2020 |
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations |
Blancafort San José, Lluís
; Voityuk, Alexander A.
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2017 |
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations |
Blancafort San José, Lluís
; Voityuk, Alexander A.
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Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils |
Peccati, Francesca
; Hernando, Jordi
; Blancafort San José, Lluís
; Solans-Monfort, Xavier
; Sodupe Roure, Mariona
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14 agost 2015 |
Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils |
Peccati, Francesca
; Hernando, Jordi
; Blancafort San José, Lluís
; Solans Monfort, Xavier
; Sodupe Roure, Mariona
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Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold at C-N bound and pre-dissociated intersection seam regions |
Li, Huijing
; Migani, Annapaola
; Blancafort San José, Lluís
; Li, Quansong
; Li, Ze-Sheng
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Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold at C-N bound and pre-dissociated intersection seam regions |
Li, Huijing
; Migani, Annapaola
; Blancafort San José, Lluís
; Li, Quansong
; Li, Ze-Sheng
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5 juny 2018 |
Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold at C-N bound and pre-dissociated intersection seam regions |
Li, Huijing
; Migani, Annapaola
; Blancafort San José, Lluís
; Li, Quansong
; Li, Ze-Sheng
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14 octubre 2016 |
Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold at C-N bound and pre-dissociated intersection seam regions |
Li, Huijing
; Migani, Annapaola
; Blancafort San José, Lluís
; Li, Quansong
; Li, Ze-Sheng
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The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine |
Trachsel, Maria A.
; Wiedmer, Timo
; Blaser, Susan
; Frey, Hans-Martin
; Li, Quansong
; Ruiz-Barragán, Sergi
; Blancafort San José, Lluís
; Leutwyler, Samuel
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The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine |
Trachsel, Maria A.
; Wiedmer, Timo
; Blaser, Susan
; Frey, Hans-Martin
; Li, Quansong
; Ruiz-Barragán, Sergi
; Blancafort San José, Lluís
; Leutwyler, Samuel
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5 juny 2018 |
The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine |
Trachsel, Maria A.
; Wiedmer, Timo
; Blaser, Susan
; Frey, Hans-Martin
; Li, Quansong
; Ruiz-Barragán, Sergi
; Blancafort San José, Lluís
; Leutwyler, Samuel
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