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SKILLS

  • Computational Techniques:

    • Density Functional Theory - VASP, Gaussian, Quantum Espresso, Siesta, Jaguar

    • Metadynamics 

    • Reactive Force Field methods (ReaxFF) 

    • Classical Molecular Dynamics Simulations (LAMMPS)

    • Materials Studio

    • Parallel Programming using MPI and openMP

  • Programming Languages:

    • Perl

    • C++

    • Fortran

    • Python

    • Matlab

    • Mathematica

TEACHING

  • Teaching assistant for (Course name; Description; # of students per semester; Feedback score out of 5.0):

    • Phys 251P; Algebra based Light, Electricity and Magnetism; ~50; 4.3             Jan 2011 - Dec 2011

    • Phys 250R; Algebra based Mechanics, Heat and Sound; ~60; 4.6                 Jan 2010 - May 2010

    • Phys 251P; Algebra based Light, Electricity and Magnetism; ~40; 4.3         Aug 2008 - Dec 2009

    • Phys 212R; Calculus based Electricity and Magnetism; ~80; 4.6                   Jan 2007 - May 2008

AWARDS

  • Outstanding Poster Runner-Up in the Postdoctoral Technical Showcase (SNL)               December 2013

  • Duncan fellowship at Pennsylvania State University                                                August 2007 - May 2012

  • Braddock fellowship at Pennsylvania State University                                            August 2006 - May 2007

  • Institute Silver Medal at IIT Bombay                                                                                                      May 2006

  • Professor R. P. Singh Memorial Prize at IIT Bombay                                                                           May 2006

  • IIT Bombay Heritage Fund Scholarship                                                                                                May 2006

  • Tushar Nagia Stephanian prize at St. Stephen’s College                                                                   May 2004

  • Popli Memorial Physics Aptitude Test Third Prize at St. Stephen’s College                               March 2003

  • Popli Memorial Physics Aptitude Test Special Prize at St. Stephen’s College                           March 2002

ACTIVITIES

  • Session Chair for Material Science session of COMP division at ACS Philadelphia                 August 2016

  • Judge for the undergraduate poster for the COMP division at ACS Philadelphia                    August 2016

  • Judge in the Science Fair at Jefferson Middle School at Albuquerque (NM)                 January 2015-2016

  • USA Science and Engineering Festival at Washington DC                                                                April 2012

  • Judge in the Graduate Exhibition at Pennsylvania State University                                              March 2012

  • Organized and participated in outreach activities at Pennsylvania State                                         July 2011

  • Class representative at IIT Bombay                                                                             August 2005 - May 2006

  • President of Physics Society at St. Stephen’s College                                             August 2003 - May 2004

POSTERS

  • American Chemical Society                                                                                                               August 2016

  • JCESR program meeting at Argonne National Laboratory                                                               April 2016

  • CERC Annual meeting at University of Michigan                                                                           August 2014

  • BASF/University of Michigan poster session at University of Michigan                                        June 2014

  • Surface Analysis at Albuquerque                                                                                                         June 2014

  • Beyond Lithium Ion VII at Argonne National Laboratory                                                                   May 2014

  • NEES Accomplishment Meeting at Sandia National Laboratories                                                  May 2014

  • Postdoctoral Technical Showcase at Sandia National Laboratories                                    December 2013

  • AIChE Annual Meeting at Pittsburgh                                                                                              October 2012

  • Materials Day at Pennsylvania State University                                       April 2008, March 2010, April 2012

  • CyberInfrastructure Day at Pennsylvania State University                                                         January 2011

  • Graduate Exhibition at Pennsylvania State University                                                                   March 2009

  • Institute for Cyber Science Day at Pennsylvania State University                                         February 2009

  • IMATSE open house at Pennsylvania State University                                                            February 2009

PRESENTATIONS

  • American Chemical Society                                                                                                                     Aug 2016

  • Guest Lecture at the University of Oxford                                                                                             July 2016

  • Materials Research Society Meeting                                                                                                  March 2016

  • Postdoctoral/Recent Staff Seminar at Sandia National Laboratories                                 September 2014

  • American Chemical Society (invited talk)                                                                                         August 2014

  • Electrochemical Society Meeting                                                                                                    October 2013

  • American Physical Society March Meetings                                                            March 2008 - March 2012

  • Goldschmidt Conference                                                                                                                        June 2010

EDITORIAL BOARD AND SOCIETY MEMBER

  • Editorial Board member of the Scientific Reports: Nature Publishing Group            (March 2014-Present)

  • Member of The American Chemical Society                                                                  (March 2014-Present)

  • Member of The Electrochemical Society                                               (September 2013-September 2014)

  • Member of The American Physical Society                                                (November 2007-February 2013)

REVIEWER

  • Energy & Environmental Science 

  • Scientific Reports 

  • Journal of The Electrochemical Society

  • Journals of Materials Chemistry A 

  • Physical Chemistry Chemical Physics 

  • Chemical Physics Letters 

  • Applied Surface Science 

  • Journal of Theoretical and Computational Chemistry

  • Solid State Communications 

  • The Journal of Physical Chemistry

FUNDING SOURCES
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PUBLICATIONS
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Multivalent Mg Batteries

February 17, 2016

Interface-Induced Renormalization of Electrolyte Energy Levels in Magnesium Batteries

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N. Kumar, D. J. Siegel

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Li-O2 Batteries - DMSO

May 6, 2015

The DMSO-Li2O2 Interface in the Rechargeable Li-O2 Battery Cathode: Theoretical and Experimental Perspectives on Stability

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M. Schroeder, N. Kumar, A. J. Pearse, C. Liu, S. B. Lee, G. W. Rubloff, K. Leung, M. Noked

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Li-O2 Batteries - Ethers

April 13, 2015

Surface-Mediated Solvent Decomposition in Li-air Batteries: Impact of Peroxide and Superoxide Surface Terminations

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N. Kumar, M. Radin, B. Wood, T. Ogitsu and D. J. Siegel

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ReaxFF: Li-S Batteries

December 16, 2014

ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

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M. Islam, A. Ostadhossein, O. Borodin, A. T. Yeates, W. W. Tipton, R. G. Hennig, N. Kumar and A. C. T. van Duin

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TiO2/Water Interface

May 2, 2014

Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory

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H. Wang, M. DelloStritto, N. Kumar, P. R. C. Kent, A. Kolesnikov, J. Kubicki, D. J. Wesolowski and J. Sofo

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Li-ion Batteries

March 26, 2014

Crystal Surface and State of Charge Dependencies of Electrolyte Decomposition on LiMn2O4 Cathode  (invited in JES Focus Issue on Mathematical Modeling of Electrochemical Systems at Multiple Scales)

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N. Kumar, K. Leung and D. J. Siegel

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TiO2/Water Interface: DFT+U

October 16, 2013

Modeling Water Adsorption on Rutile (110) using van der Waals Density Functional and DFT+U Methods

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N. Kumar, P. Kent, D. J. Wesolowski and J. Kubicki

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ReaxFF: TiO2/Water

April 12, 2025

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

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S. Kim, N. Kumar, P. Persson, J. O. Sofo, A. van Duin and J. Kubicki

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TiO2/Water Interface: Water dissociation

April 5, 2012

Comment on “Structure and dynamics of liquid water on rutile TiO2(110)”

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D. J. Wesolowski, J. O. Sofo, A. V. Bandura, Z. Zhang, E. Mamontov, M. PÅ™edota, N. Kumar, J. D. Kubicki, P. R. C. Kent, L. Vlcek, M. L. Machesky, P. A. Fenter, P. T. Cummings, L. M. Anovitz, A. A. Skelton, and J. Rosenqvist

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TiO2 vs. SnO2: Faster Water Splitting and Proton Dynamics

January 26, 2011

Faster proton transfer dynamics of water on SnO2 compared to TiO2

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N. Kumar, P. Kent, A. Bandura, J. Kubicki, D. Wesolowski, D. Cole, and J. Sofo

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TiO2/Water Interface

July 8, 2009

Hydrogen Bonds and Vibrations of Water on (110) Rutile

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N. Kumar, S. Neogi, P. Kent, A. Bandura, J. Kubicki, D. Cole, D. Wesolowski and J. Sofo

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TiO2(110)/Water: MUSIC Model

October 9, 2008

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Revised MUSIC Model Framework

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M. Machesky, M. Predota, D. Wesolowski, L. Vlcek, P. Cummings, J. Rosenqvist, M. Ridley, J. Kubicki, A. Bandura, N. Kumar and J. Sofo

Ph.D. in Physics
Minor in Computational Science

May 2012

Pennsylvania State University, University Park (PA)
GPA: 3.94/4.00

M. Sc. in Physics

August 2016

IIT Bombay, Mumbai (India)
CPI: 9.6/10.0,
Department Rank 1, Institute Silver Medal

B. Sc. in Physics

April 2004

St. Stephen’s College, Delhi University, New Delhi (India)

EDUCATION

Visiting Scholar

January 2017 - Present

Colorado School of Mines (CO)

Postdoctoral Research Fellow

January 2015 - Present

University of Michigan, Ann Arbor (MI)

Postdoctoral Research Fellow

January 2013 - January 2015

University of Michigan, Ann Arbor (MI)
and
Sandia National Lab, Albuquerque (NM)

Postdoctoral Scholar

May 2012 - December 2012

Pennsylvania State University, University Park (PA)

PROFESSIONAL EXPERIENCE
                   CURRICULUM VITAE
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