Vivek Yadav


Temple University
Department of Chemistry
SERC 701-F
1925 N. 12th Street
Philadelphia, PA 19122



Vivek K. Yadav received a Ph.D. in Chemistry from Indian Institute of Technology Kanpur, India in October 2013. He then held as a Senior Project Associate at IIT Kanpur before joining Professor Klein’s research group as a postdoctoral fellow in February 2014.

Research Interests

  • Ab initio molecular dynamics of aqueous and non aqueous systems at ambient and supercritical conditions.
  • Vibrational spectroscopy of molecular solutes and ions in liquid  water.

Honors & Awards

  • Best tutor award at IIT Kanpur.
  • Best Poster award at 9th CRSI-National Symposium in Chemistry, Delhi. 
  • Invited talk in 3rd Indo-Germam Conference on Modeling Chemical and Biological Reactivity, NIPER & IISER Mohali, India.
  • Travel award From DST, CSIR and IIT Kanpur for USA (2011), SPAIN (2012) and JAPAN (2013) respectively.

5 most relevant publications

  • “Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics” Vivek K Yadav, and Michael L. Klein (submitted)
  • “A first principle simulation study of vibrational spectral diffusion and hydrogen bond fluctuation in aqueous solution of NMA” Vivek K Yadav and Amalendu Chandra; J Phys. Chem. B (2015).
  • “Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion and orientational relaxation” Vivek K Yadav and Amalendu Chandra; J. Chem. Phys. (2013).
  • “Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional” Vivek K Yadav and Amalendu Chandra; Chem. Phys. (2013).
  • Theory of anomalous diffusion impedance of realistic fractal electrodes; Rama Kant, R. Kumar and Vivek K. Yadav Journal of Physical Chemistry C (letters),  (2008)