Mariano Spivak
Home Department: Beckman Institute for Advanced Science and Technology.
Office Address: Room 3055, Beckman Institute, 405 N. Mathews Avenue, Urbana, Illinois 61801.
Office Phone: (217) 300-5851
Email Address: mariano@ks.uiuc.edu
Education
- PhD in Chemistry (2017) - - Faculty of Chemistry, Universitat Rovira i Virgili - Spain
Advisors: Dr. Coen de Graaf and Dr. Javier López
- MSc in Chemistry (2012) - - Faculty of Chemistry, Universitat Rovira i Virgili - Spain
Advisor: Dra. Rosa Caballol
- Licenciado in Chemistry (2010) - - Faculty of Exact and Natural Sciences, Universidad de Buenos Aires - Argentina
Research Interests
- Proton Transport in Confined Water
- Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Methods
- Electronic Structure of Transition Metal Complexes
QMTool: Quantum chemistry calculations in VMD
Publications
- Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions; M. Spivak, X. López and C. de Graaf, The Journal of Physical Chemistry A, 2019, 123 (8), 1538-1547
- Backbone Flexibility of Extended Metal Atom Chains. Ab Initio Molecular Dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases; M. Spivak, V. Arcisauskaite, X. López and C. de Graaf, Dalton Transactions, 2017, 46, 15487-15493
- A Multiconfigurational Approach to the Electronic Structure of Trichromium Extended Metal Atom Chains; M. Spivak, V. Arcisauskaite, X. López, J. E. McGrady and C. de Graaf, Dalton Transactions, 2017, 46, 6202-6211
- Quantum chemical characterization of single molecule magnets based on uranium; M. Spivak, K. Vogiatzis, C. Cramer, C. de Graaf and L. Gagliardi, The Journal of Physical Chemistry A, 2017, 121 (8), 1726-1733
- Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study; V. Arcisauskaite, D. Fijan, M. Spivak, C. de Graaf and J. E. McGrady, Physical Chemistry Chemical Physics, 2016, 18, 24006-24014
- Structure and bonding in trimetallic arrays containing a CrCr quadruple bond: A challenge to density functional theory; V. Arcisauskaite, M. Spivak and John E. McGrady, Inorganica Chimica Acta, 2015, 424, 293-299
- Improving the Calculation of Magnetic Coupling Constants in MRPT Methods; M. Spivak, C. Angeli, C. J. Calzado and Coen de Graaf, Journal of Computational Chemistry, 2014, 35, 1665-1671
