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Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates |
Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Champagne, Benoît
; Kirtman, Bernard
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27 març 2023 |
Development and application of new methodologies for chemical bonding analysis |
Gimferrer Andrés, Martí
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22 novembre 2017 |
Electronic structure, chemical bonding, and electronic delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity |
El Bakouri El Farri, Ouissam
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2006 |
Electron localization function at the correlated level |
Matito i Gras, Eduard
; Silvi, Bernard
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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Electron localization function at the correlated level |
Matito i Gras, Eduard
; Silvi, Bernard
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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juliol 2023 |
Estudi computacional de la γ-lactonització esteroselectiva d’enllaços C-H catalitzada per complexes de Mn |
Gasulla i Rabionet, Jan
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The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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2012 |
The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity |
Garcia Borràs, Marc
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes |
Garcia Borràs, Marc
; Romero Rivera, Adrián
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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2012 |
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes |
Garcia Borràs, Marc
; Romero Rivera, Adrián
; Osuna Oliveras, Sílvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Solà i Puig, Miquel
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2004 |
The hardness profile as a tool to detect spurious stationary points in the potential energy surface |
Torrent Sucarrat, Miquel
; Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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The hardness profile as a tool to detect spurious stationary points in the potential energy surface |
Torrent Sucarrat, Miquel
; Luis Luis, Josep Maria
; Duran i Portas, Miquel
; Solà i Puig, Miquel
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1996 |
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? |
Simon i Rabasseda, Sílvia
; Duran i Portas, Miquel
; Dannenberg, J. J.
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How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? |
Simon i Rabasseda, Sílvia
; Duran i Portas, Miquel
; Dannenberg, J. J.
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The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs |
Castro Aguilera, Abril Carolina
; Swart, Marcel
; Guerra, Célia Fonseca
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The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs |
Castro Aguilera, Abril Carolina
; Swart, Marcel
; Guerra, Célia Fonseca
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1 gener 2017 |
The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs |
Castro Aguilera, Abril Carolina
; Swart, Marcel
; Guerra, Célia Fonseca
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Intramolecular halogen-halogen bonds? |
Johansson, Mikael P.
; Swart, Marcel
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Intramolecular halogen-halogen bonds? |
Johansson, Mikael P.
; Swart, Marcel
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2013 |
Intramolecular halogen-halogen bonds? |
Johansson, Mikael P.
; Swart, Marcel
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15 febrer 2020 |
Nine Question on Energy Decomposition Analysis |
Andrés, Juan
; Ayers, Paul W.
; Boto, Roberto A.
; Carbó-Dorca, Ramon
; Chermette, Henry
; Cioslowski, Jerzy
; Contreras-García, Julia
; Cooper, David L.
; Frenking, Gernot
; Gatti, Carlo
; Heidar-Zadeh, Farnaz
; Joubert, Laurent
; Martin Pendas, Ángel
; Matito i Gras, Eduard
; Mayer, István
; Misquitta, Alston J.
; Mo, Yirong
; Pilmé, Julien
; Popelier, Paul L.A.
; Rahm, Martin
; Ramos Cordoba, Eloy.
; Salvador Sedano, Pedro
; Schwarz, W.H. Eugen
; Shahbazian, Shant
; Silvi, Bernard
; Solà i Puig, Miquel
; Szalewicz, Krzysztof
; Tognetti, Vincent
; Weinhold, Frank
; Zins, Émilie-Laure
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1997 |
A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application |
Simon i Rabasseda, Sílvia
; Duran i Portas, Miquel
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A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application |
Simon i Rabasseda, Sílvia
; Duran i Portas, Miquel
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Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands |
Ribas Salamaña, Xavi
; Xifra Garcia, Raül
; Parella Coll, Teodor
; Poater Teixidor, Albert
; Solà i Puig, Miquel
; Llobet Dalmases, Antoni
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Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands |
Ribas Salamaña, Xavi
; Xifra Garcia, Raül
; Parella Coll, Teodor
; Poater Teixidor, Albert
; Solà i Puig, Miquel
; Llobet Dalmases, Antoni
|
