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31 juliol 2025 |
Functional cavitands as artificial enzymes: bridging computational and synthetic strategies for supramolecular catalysis and beyond |
Lopez Coll, Ricard
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28 juliol 2025 |
Generation of theoretical DHICA melanin models for the simulation of optical spectra |
Bosch i Coch, Daniel
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2006 |
Linear response functions for a vibrational configuration interaction state |
Christiansen, Ove
; Kongsted, Jacob
; Paterson, Martin J.
; Luis Luis, Josep Maria
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Linear response functions for a vibrational configuration interaction state |
Christiansen, Ove
; Kongsted, Jacob
; Paterson, Martin J.
; Luis Luis, Josep Maria
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Mechanism of action of cyclic antimicrobial peptides |
DÃaz i Cirac, Anna
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1 juliol 2011 |
Mechanism of action of cyclic antimicrobial peptides |
DÃaz i Cirac, Anna
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Molecular dynamics explorations of active site structure in designed and evolved enzymes |
Osuna Oliveras, SÃlvia
; Jiménez-Osés, Gonzalo
; Noey, Elizabeth L.
; Houk, Kendall N.
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2015 |
Molecular dynamics explorations of active site structure in designed and evolved enzymes |
Osuna Oliveras, SÃlvia
; Jiménez-Osés, Gonzalo
; Noey, Elizabeth L.
; Houk, Kendall N.
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Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor |
Estévez Gay, Miquel
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setembre 2016 |
Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor |
Estévez Gay, Miquel
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1998 |
Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 |
Luis Luis, Josep Maria
; MartÃ, Josep
; Duran i Portas, Miquel
; Andrés, José LuÃs
; Kirtman, Bernard
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Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 |
Luis Luis, Josep Maria
; MartÃ, Josep
; Duran i Portas, Miquel
; Andrés, José LuÃs
; Kirtman, Bernard
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On the physical origins of interaction-induced vibrational (hyper)polarizabilities |
Zaleśny, Robert
; Garcia Borrà s, Marc
; Góra, Robert W.
; Medved, Miroslav
; Luis Luis, Josep Maria
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On the physical origins of interaction-induced vibrational (hyper)polarizabilities |
Zaleśny, Robert
; Garcia Borrà s, Marc
; Góra, Robert W.
; Medved, Miroslav
; Luis Luis, Josep Maria
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1 juny 2018 |
On the physical origins of interaction-induced vibrational (hyper)polarizabilities |
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5 juny 2018 |
On the physical origins of interaction-induced vibrational (hyper)polarizabilities |
Zaleśny, Robert
; Garcia Borrà s, Marc
; Góra, Robert W.
; Medved, Miroslav
; Luis Luis, Josep Maria
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15 febrer 2020 |
On the physical origins of interaction-induced vibrational (hyper)polarizabilities |
Zaleśny, Robert
; Garcia Borrà s, Marc
; Góra, Robert W.
; Medved, Miroslav
; Luis Luis, Josep Maria
|
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19 juliol 2016 |
On the physical origins of interaction-induced vibrational (hyper)polarizabilities |
Zaleśny, Robert
; Garcia Borrà s, Marc
; Góra, Robert W.
; Medved, Miroslav
; Luis Luis, Josep Maria
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setembre 2016 |
Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process |
Escayola Gordils, SÃlvia
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Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process |
Escayola Gordils, SÃlvia
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2012 |
Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecule |
Lopez, Xabier
; Ruipérez, Fernando
; Piris, Mario
; Matxain, Jon M.
; Matito i Gras, Eduard
; Ugalde, Jesús M.
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Photoinduced charge separation in the carbon nano-onion C60@C240 |
Voityuk, Alexander A.
; Solà i Puig, Miquel
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Photoinduced charge separation in the carbon nano-onion C60@C240 |
Voityuk, Alexander A.
; Solà i Puig, Miquel
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1 juny 2018 |
Photoinduced charge separation in the carbon nano-onion C60@C240 |
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5 juny 2018 |
Photoinduced charge separation in the carbon nano-onion C60@C240 |
Voityuk, Alexander A.
; Solà i Puig, Miquel
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