Feliu Maseras

发表

Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface

W M C Sameera, Feliu Maseras, F. Maseras, 2018, J. Chem. Inf. Model..

Factors affecting imine coordination in (iminoterpyridine)MX (M = Fe, Co, Ni, Zn): Synthesis, structures, DFT calculations and ethylene oligomerisation studies

Kuldip Singh, Gregory A. Solan, John Fawcett, 2007 .

The IMOMM method opens the way for the accurate calculation of “real” transition metal complexes

Feliu Maseras, F. Maseras, 2000 .

Theoretical modeling of the heme group with a hybrid QM/MM method

Jean-Didier Maréchal, David Perahia, Liliane Mouawad, 2000 .

Crucial role of anions on the deprotonation of the cationic dihydrogen complex trans-[FeH(eta2-H2)(dppe)2]+.

Agustí Lledós, Feliu Maseras, A. Lledós, 2007, Journal of the American Chemical Society.

Dihydrogen to dihydride isomerization mechanism in [(C5Me5)FeH2(Ph2PCH2CH2PPh2)]+ through the experimental and theoretical analysis of kinetic isotope effects.

Pavel A. Dub, Rinaldo Poli, Agustí Lledós, 2006, Inorganic chemistry.

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches.

Agustí Lledós, Gregori Ujaque, Feliu Maseras, 2018, The journal of physical chemistry. A.

Binding of dioxygen in a picket-fence porphyrin complex of iron. A theoretical QM/MM study

Feliu Maseras, F. Maseras, 1998 .

Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph)

Keiji Morokuma, Nobuaki Koga, Toshiaki Matsubara, 1996 .

Unexpectedly large basis set effects on the binding of O2 to heme complexes

Agustí Lledós, Feliu Maseras, Guada Barea, 2001 .

Analysis of solvent effect on SN2 reactions by different theoretical models

Miquel Duran, Agustí Lledós, Feliu Maseras, 1989 .

Computational approaches to asymmetric synthesis

Feliu Maseras, David Balcells, 2007 .

Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

Jeremy N. Harvey, Fahmi Himo, Feliu Maseras, 2019, ACS Catalysis.

Density functional study on the effect of the trans axial ligand of B12 cofactors on the heterolytic cleavage of the Co-C bond

Nicole Dölker, Agustí Lledós, Feliu Maseras, 2003 .

Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin

Peter Comba, Rainer Remenyi, Agustí Lledós, 2001 .

Ab Initio MO and MM Study on the Nature of [Ru(P-P)2"H3"]+ (P-P = dppb, diop, dpmb, dppe) Complexes

Keiji Morokuma, Nobuaki Koga, Feliu Maseras, 1994 .