Research interests

– Mechanistic studies of catalyzed polymer reactions through computational modelling

– Data-driven discovery of materials for CO₂ Capture and Storage (CCS) and Gas separation

– Combining both experimental and computational techniques for materials development

Curriculum vitae and education

July 2022 – present

Researcher in the CAT Catalytic Center at ITMC, RWTH-Aachen, Germany 

July 2019- June 2022

Staff Research Associate at the Materials Innovation Factory, Department of Chemistry, University of Liverpool, United Kingdom. Area: Data-driven Discovery of MOFs for Gas Separation Applications

October 2017 – June 2019

Research Associate at the Laboratory of Organic Chemistry, Wageningen UR, The Netherlands. Area: A Combined Experimental and Computational synthesis of Zn-catalysed Self-healing Polymers 

July 2017 – September 2017

Visiting Researcher at the Department of Chemistry, University of Jyvaskyla, Finland. Area: Computational Design of Molecularly Functionalized Heterogeneous Catalysts for Biomass Reduction 

May 2015 – May 2017

Postdoctoral Researcher at Division of Theoretical Chemistry, Department of Chemistry, VU Amsterdam, The Netherlands. Area: Automation of Computational Workflows for 1,3-Dipolar Cycloaddition Reactions 

August 2014- May 2015

Postdoctoral Researcher at the Laboratory of Organic Chemistry, Wageningen UR, The Netherlands. Area: A Combined Experimental and Computational Modification of Si(111) Monolayers

August 2010- August 2014

Ph.D. at the Laboratory of Organic Chemistry, Wageningen UR, The Netherlands. Area: Computationally Driven Development of Solvents for CO₂ Capture and Storage (CCS).

October 2009- May 2010

Junior Research Fellow at the Department of Biotechnology, Indian Institute of Technology (IIT) Madras, Chennai, India. Area: Computational Modelling of Cyclin Dependent Kinases 

August 2007- May 2009

M.Sc. in Chemistry at the Department of Chemistry, Indian Institute of Technology (IIT) Madras, Chennai, India.

Selected publications 

01) Dynamic covalent urea bonds and their potential for development of self-healing polymer materials

Z Wang, S Gangarapu, J Escorihuela, G Fei, H Zuilhof, H Xia

Journal of Materials Chemistry A, 2019, 7 (26), 15933-15943. 

02) Characterization of Polymer-Ceramic Nanocomposites for Advanced Applications

K Sunku, S Gangarapu, MR Johan, P Sudarsanam

Handbook of Polymer and Ceramic Nanotechnology, 2019, 1-16 

03) Effect of α-heteroatoms on the formation of alkene-derived monolayers on H–Si (111): a combined experimental and theoretical study

S Gangarapu, SP Pujari, H Alon, B Rijksen, CN Sukenik, H Zuilhof

Langmuir, 2015, 31 (30), 8318-8327.

04) Quantum Chemical Studies on Solvents for Post‐Combustion Carbon Dioxide Capture: Calculation of pKa and Carbamate Stability of Disubstituted Piperazines

S Gangarapu, GJ Wierda, ATM Marcelis, H Zuilhof

ChemPhysChem, 2014, 15 (9), 1880-1886 

05) Carbamate Stabilities of Sterically Hindered Amines from Quantum Chemical Methods: Relevance for CO2 Capture

S Gangarapu, ATM Marcelis, H Zuilhof

ChemPhysChem, 2013, 14 (17), 3936-3943 

06) Techno‐economic assessment of the production of bio‐based chemicals from glutamic acid

TM Lammens, S Gangarapu, MCR Franssen, EL Scott, JPM Sanders

Biofuels, Bioproducts and Biorefining, 2012, 6 (2), 177-187 

07) Improving the Capture of CO2 by Substituted Monoethanolamines: Electronic Effects of Fluorine and Methyl Substituents

S Gangarapu, ATM Marcelis, H Zuilhof

ChemPhysChem, 2012, 13 (17), 3973-3980 

Awards + Scholarships

August 2014      KAU Departmental Chair – SABIC Postdoctoral    Fellowship

June 2012           ORC-WUR Prize for Excellent Work in the First Year of Ph.D.

April 2009          CSIR Junior Research Fellowship, Government of India

June 2004          Andhra Pradesh State Merit Scholarship, India