|
2012 September 24 |
Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment |
Fonville, Judith M.
; Swart, Marcel
; Vok谩膷ov谩, Zuzana
; Sychrovsk媒, Vladim铆r
; 艩poner, Judit E.
; 艩poner, Ji艡铆
; Hilbers, Cornelis W.
; Bickelhaupt, F. Matthias
; Wijmenga, Sybren S.
|
|
|
2000 |
C-H路路路O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? |
Salvador Sedano, Pedro
; Simon i Rabasseda, S铆lvia
; Duran i Portas, Miquel
; Dannenberg, J. J.
|
|
|
C-H路路路O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? |
Salvador Sedano, Pedro
; Simon i Rabasseda, S铆lvia
; Duran i Portas, Miquel
; Dannenberg, J. J.
|
|
|
2014 January 1 |
Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations |
Poater Teixidor, Albert
; Correa, Andrea
; Pump, Eva
; Cavallo, Luigi
|
|
|
|
Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations |
Poater Teixidor, Albert
; Correa, Andrea
; Pump, Eva
; Cavallo, Luigi
|
|
|
2017 July |
Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Polo Ortiz, Alfonso
; Cavallo, Luigi
|
|
|
|
Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Polo Ortiz, Alfonso
; Cavallo, Luigi
|
|
|
1996 |
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods |
Sol脿 i Puig, Miquel
; Mestres i L贸pez, Jordi
; Carb贸-Dorca, Ramon
; Duran i Portas, Miquel
|
|
|
|
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods |
Sol脿 i Puig, Miquel
; Mestres i L贸pez, Jordi
; Carb贸-Dorca, Ramon
; Duran i Portas, Miquel
|
|
|
2020 February 15 |
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods |
Sol脿 i Puig, Miquel
; Mestres i L贸pez, Jordi
; Carb贸-Dorca, Ramon
; Duran i Portas, Miquel
|
|
|
2014 |
Comparing Ru and Fe-catalyzed olefin metathesis |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Pump, Eva
; Cavallo, Luigi
|
|
|
|
Comparing Ru and Fe-catalyzed olefin metathesis |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Pump, Eva
; Cavallo, Luigi
|
|
|
2013 August 22 |
Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: Molecular structure and bonding |
El Hamdi Lahfid, Majid
; Sol脿 i Puig, Miquel
; Frenking, Gernot
; Poater i Teixidor, Jordi
|
|
|
|
Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: Molecular structure and bonding |
El Hamdi Lahfid, Majid
; Sol脿 i Puig, Miquel
; Frenking, Gernot
; Poater i Teixidor, Jordi
|
|
|
|
A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes |
Garcia Borr脿s, Marc
; Osuna Oliveras, S铆lvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Sol脿 i Puig, Miquel
|
|
|
2013 October 25 |
A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes |
Garcia Borr脿s, Marc
; Osuna Oliveras, S铆lvia
; Luis Luis, Josep Maria
; Swart, Marcel
; Sol脿 i Puig, Miquel
|
|
|
2015 September 29 |
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
|
|
|
|
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
|
|
|
|
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
|
|
|
2018 June 1 |
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
|
|
|
2018 June 5 |
A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
|
|
|
2014 October 1 |
Computational insight into Wilkinson鈥檚 complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation |
Torres Ant贸n, 脪scar
; Roglans i Ribas, Anna
; Pla i Quintana, Anna
; Luis Luis, Josep Maria
; Sol脿 i Puig, Miquel
|
|
|
|
Computational insight into Wilkinson鈥檚 complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation |
Torres Ant贸n, 脪scar
; Roglans i Ribas, Anna
; Pla i Quintana, Anna
; Luis Luis, Josep Maria
; Sol脿 i Puig, Miquel
|
|
|
2018 June 1 |
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson鈥檚 Catalyst |
|
|
|
2018 June 5 |
A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson鈥檚 Catalyst |
Artigas Ruf, Albert
; Lled贸 Ponsati, Agust铆
; Pla i Quintana, Anna
; Roglans i Ribas, Anna
; Sol脿 i Puig, Miquel
|
