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Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model |
Jensen, L.
; Swart, Marcel
; Van Duijnen, Piet th.
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2005 |
Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model |
Jensen, L.
; Swart, Marcel
; Duijnen, Petrus Theodorus van‏
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2018 June 5 |
Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model |
Jensen, L.
; Swart, Marcel
; Duijnen, Petrus Theodorus van‏
|
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2020 February 15 |
Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model |
Jensen, L.
; Swart, Marcel
; Duijnen, Petrus Theodorus van‏
|
|
2021 October 18 |
Modulation of a ÎĽ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions |
Brinkmeier, Alexander
; Dalle, Kristian E.
; D’Amore, Lorenzo
; Schulz, Roland A.
; Dechert, Sebastian
; Demeshko, Serhiy
; Swart, Marcel
; Meyer, Franc
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A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
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A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|
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2018 June 5 |
A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|
|
2020 February 15 |
A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|
|
2009 |
A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
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A new family of hybrid density functionals |
Swart, Marcel
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A new family of hybrid density functionals |
Swart, Marcel
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Rapid determination of polarizability exaltation in fullerene-based nanostructures |
Swart, Marcel
; Van Duijnen, Piet th.
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Rapid determination of polarizability exaltation in fullerene-based nanostructures |
Swart, Marcel
; Duijnen, Petrus Theodorus van‏
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Reaction mechanisms for the formation of mono-and dipropylene glycol from the propylene oxide hydrolysis over ZSM-5 zeolite |
Horbatenko, Yevhen
; Pérez, Juan Pedro
; Hernández, Pedro
; Swart, Marcel
; SolĂ i Puig, Miquel
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Reaction mechanisms for the formation of mono-and dipropylene glycol from the propylene oxide hydrolysis over ZSM-5 zeolite |
Horbatenko, Yevhen
; Pérez, Juan Pedro
; Hernández, Pedro
; Swart, Marcel
; SolĂ i Puig, Miquel
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The reactivity of endohedral fullerenes: What can be learnt from computational studies? |
Osuna Oliveras, SĂlvia
; Swart, Marcel
; SolĂ i Puig, Miquel
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The reactivity of endohedral fullerenes: What can be learnt from computational studies? |
Osuna Oliveras, SĂlvia
; Swart, Marcel
; SolĂ i Puig, Miquel
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2016 October 12 |
Reactivity of an FeIV-Oxo Complex with Protons and Oxidants |
Hill, Ethan A.
; Weitz, Andrew C.
; Onderko, Elizabeth
; Romero Rivera, Adrián
; Guo, Yisong
; Swart, Marcel
; Bominaar, , Emile L.
; Green, Michael T.
; Hendrich, Michael P.
; Lacy, David C.
; Borovik, A. S.
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Reactivity of an FeIV-Oxo Complex with Protons and Oxidants |
Hill, Ethan A.
; Weitz, Andrew C.
; Onderko, Elizabeth
; Romero Rivera, Adrián
; Guo, Yisong
; Swart, Marcel
; Bominaar, , Emile L.
; Green, Michael T.
; Hendrich, Michael P.
; Lacy, David C.
; Borovik, A. S.
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2012 |
Regioselectividad en fullerenos, una visiĂłn computacional |
Swart, Marcel
; Osuna Oliveras, SĂlvia
; Garcia BorrĂ s, Marc
; Luis Luis, Josep Maria
; SolĂ i Puig, Miquel
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Regioselectividad en fullerenos, una visiĂłn computacional |
Swart, Marcel
; Osuna Oliveras, SĂlvia
; Garcia BorrĂ s, Marc
; Luis Luis, Josep Maria
; SolĂ i Puig, Miquel
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2010 July 5 |
(Revised) SSB-D: A new functional for biological applications |
Swart, Marcel
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The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes |
Garcia BorrĂ s, Marc
; Osuna Oliveras, SĂlvia
; Luis Luis, Josep Maria
; Swart, Marcel
; SolĂ i Puig, Miquel
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The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes |
Garcia BorrĂ s, Marc
; Osuna Oliveras, SĂlvia
; Luis Luis, Josep Maria
; Swart, Marcel
; SolĂ i Puig, Miquel
|