Loïc Roch

Loïc Roch

Postdoctoral Researcher
Department of Chemistry and Chemical Biology
Harvard University

Office: M-112
E-mail: loic_roch [at] fas.harvard.edu
Address: 12 Oxford Street, Cambridge, MA 02138

Ph.D. in Theoretical Chemistry, University of Zurich, Switzerland, 2016
Adivisor: Prof. Kim K. Baldridge
Title: Development of cost-effective single reference methods for an accurate description of dynamic correlation energy.

MSc in Chemical and Biochemical Engineering, Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland, 2012
Advisor: PD Dr. François P. Rotzinger, Prof. Michaël Grätzel
Title: Theoretical investigation of organic compounds for dye-sensitized solar cells: the performance of post Hartree-Fock methods, Density Functional Theory and solvation with the Polarizable Continuum Model.

BSc in Chemistry and Chemical Engineering, Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland, 2010

Research Interests
  • Development of robotic platforms and machine learning algorithms for automated material discovery
  • Design of HPC systems able to carry out high end computations
  • Formulation of new and more accurate QM methods enabling high level of predictability to understand relevant chemical applications
  • Understanding of ground state and excited state properties of polymers for solar cells applications

  1. L. M. Roch, K. K. Baldridge, General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory, Phys. Chem. Chem. Phys., 2017, 19, p.26191, DOI: 10.1039/C7CP04125J
  2. L. M. Roch, K. K. Baldridge, Dispersion-corrected spin-component-scaled double-hybrid density functional theory: implementation and performance for non-covalent interactions, J. Chem. Theory Comput., 2017, 13, p.2650, DOI: 10.1021/acs.jctc.7b00220
  3. X. Tian, L. M. Roch, K. K. Baldridge, and J. S. Siegel, Diindenocorannulenes: Curved aromatics blending bowl-in-bowl assembly and nano-carbon material properties, Eur. J. Org. Chem., 2017, 19, p.2801, DOI: 10.1002/ejoc.201700606
  4. L. M. Roch, T. Aleksiev, R. Murri, and K. K. Baldridge, Performance Analysis of Open-source Distributed File Systems for Practical Large- Scale Molecular Ab Initio, Density Functional Theory, and GW+BSE Calculations, Int. J. Quantum Chem., 2017, DOI: 10.1002/qua.25392
  5. Z. Wang, H. F. Nour, L. M. Roch, M. Guo, W. Li, K. K. Baldridge, A. C.-H. Sue, and M. A. Olson, [3+3] Cyclocondensation of Disubstituted Biphenyl Dialdehydes: Access to Inherently Luminescent and Optically Active Hexa-substituted C3-Symmetric and Asymmetric Trianglimine Macrocycles, J. Org. Chem., 2017, 82, p.2472, DOI: 10.1021/acs.joc.6b02868
  6. L. M. Roch, L. Zoppi, J. S. Siegel, and K. K. Baldridge, Indenocorannulene-Based Materials: Effect of Solid-State Packing and Intermolecular Interactions on Optoelectronic Properties, J. Phys. Chem. C, 2017, 121, p.1220, DOI: 10.1021/acs.jpcc.6b10895
  7. A. Zen, L. M. Roch, S. J. Cox, X. L. Hu, S. Sorella, D. Alfè, and A. Michaelides, Towards Accurate Adsorption Energetics on Clay Surfaces, J. Phys. Chem. C, 2016, 120, p.26402, DOI: 10.1021/acs.jpcc.6b09559
  8. S. Lampart, L. M. Roch, A. K. Dutta, Y. Wang, R. Warshamanage, A. D. Finke, A. Linden K. K. Baldridge, and J. S. Siegel, Pentaindenocorannulene: Properties, assemblies & C60 complex, Angew. Chem., 2016, 128, p.14868, DOI: 10.1002/ange.201608337
  9. J. Teuscher, A. Marchioro, J. Andres, L. M. Roch, S. M. Zakeeruddin, P. P. Wang, M. Grätzel and J.-E. Moser, Kinetics of the Regeneration by Iodide of Dye-Sensitizers Adsorbed on Mesoporous Titania, J. Phys. Chem. C, 2014, 118, p.17108, DOI: 10.1021/jp501481c
  10. J. Gonthier, S. Steinmann, L. Roch, A. Ruggi, N. Luisier, K. Severin and C. Corminboeuf, π-Depletion as criterion to predict π-stacking ability, Chem. Commun., 2012, 48, p.9239, DOI: 10.1039/C2CC33886F