Ajitha Devarajan

Current

• Post Doctoral Research Associate at Iowa State University

Past

• Postdoc Res. Associate at State University of New York at Buffalo
• Post Doctoral Research Associate at University of North Dakota
• Post Doctoral Fellow at Lund University

• Post Doctoral Fellow at The University of Tokyo

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Education

• University of Pune
• Indian Institute of Science
• University of Madras

• University of Madras

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Connections

36 connections

Industry

Research

Ajitha Devarajan’s Summary

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Electronic structure theory: Method development/Application
MRCC,
DKH-GVVPT2
ZORA-TDDFT,
DNTMC
Application:
Atmospheric Chemistry (Open Shell Radicals, Ozone Chemistry)
Photodissociation Dynamics: Halides
Photochemistry: NBA, OLED
Biochemistry: Myeloperoxidase,Chlorophyll
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Multi Reference Coupled Cluster LINEAR RESPONSE
PROPERTIES for Open Shell Systems: (fortran)

Papers: (i) Phys. Rev A 56, 2658(1997),
(ii) J.Chem. Phys,111,3832,(1999),
(iii) J.Chem.Phys 111,9892(1999),
(iv) Chem. Phys.Lett. 209,457(1999),
(v) Ind.J.Chem,A29,60,(2000) ,
(vi) J. Chem. Phys. 114,3830,(2001),
(vii) Chem. Phys. Lett, 347, 121, (2001)
(viii) Cz.C.Chem.68,47(2003),
(ix) Lect.Ser. Comp. Sci,1105 (2004).

Implementation Gen. Van Vleck Perturbation theory(GVVTP3)
(x) J.Phys. Chem A, 112,2677,(2008),
Relativistic DKH-GVVPT (2009)

Implementation SO-ZORA-TDDFT-Direct Linear Response:(ADF)
(xi) J.Chem.Phys 2009 (Accepted)

PHOTODISSOCIATION DYNAMCIS, PHOTOLYSIS
(xii) J. Chem. Phys.,117, 7068(2002);
(xiii) J. Chem.P121,5761(2004),
(xiv) Chem. Phys. Chem ,7,955,(2006).
(xv) J. Phys. Chem. A,110,8750,(2006),
(xvi) J. Phys. Chem A,110,7935, (2006) ,
(xvii) Theor. Chem. Acc,271,(2007),
(xviii) IJQC(May 2009)

Bioinorganic Chemistry: heme proteins.
Papers: (xix) J. Inorg. Biol. Chem ,Sept,(2006) ;
(xx) J. Biol. Inorg. Chem ,102,1549,(2008)

Ajitha Devarajan’s Specialties:

Implemented Response : Single and Multi-reference Coupled cluster method, Relativistic GVVPT2 for exploring chemistry of heavy elements(MOLCAS-UNDMOL), Relativistic DFT (Two component- ZORA) for exploring chemistry of heavy element complexes (ADF)
Currently Implement DNT-MC with EFP/FMO in Gamess

Ajitha Devarajan’s Experience

• Post Doctoral Research Associate

  Iowa State University

  (Educational Institution; 1001-5000 employees; Higher Education industry)

  August 2008 — Present (1 year 4 months)

  Implement MonteCarlo with EFP in Gamess quantum chemistry package

• Postdoc Res. Associate

  State University of New York at Buffalo

  (Educational Institution; 5001-10,000 employees; Higher Education industry)

  August 2007 — August 2008 (1 year 1 month)

  Implemented : 2-Component ZORA- linear response:
  Propertier: Polarizability, Excitation Energies
  Molecules: Heavy elements, Metal Clusters

• Post Doctoral Research Associate

  University of North Dakota

  (Educational Institution; 1001-5000 employees; Higher Education industry)

  May 2005 — August 2007 (2 years 4 months)

  Implemented : DKH-GVVPT2/3
  Properties: Excited state chemistry of Heavy elements
  Molecules: radicals, biradicals and transient species: Heavy

• Post Doctoral Fellow

  Lund University

  (Educational Institution; 5001-10,000 employees; Research industry)

  January 2003 — January 2005 (2 years 1 month)

  Implemented: DFT routines in MOLCAS (www.teokem.lu.se)
  Projects: Photodissociation Dynamics-MSCASPT2
  Energy transfer in Chlorophyll, Myeloperoxidase

• Post Doctoral Fellow

  The University of Tokyo

  (Higher Education industry)

  June 2000 — June 2002 (2 years 1 month)

  Develop perturbative approximations to Multireference coupled cluster theory. Study the molecular properties of excited states of Ozone and openshell radicals.
  
  Using Relativistic Multiconfigurational Quasi Degenerate Perturbation theory (MCQDPT), studied the femtosecond laser controlled photodissociation dynamics of Alkyl and Aryl Halides and explained the role of Fluorination in deciding the channel of dissociation and higher quantum yield.
  
  Study the Acidity of Zeolites using Hard Soft Acid Base Principles (HSAB)

Ajitha Devarajan’s Education

• University of Pune

  PhD , Chemistry ( Electronic Stucture Theory) , 1995 — 1999

  Implement Single reference and Multi-reference Coupled Cluster methods for evaluating Molecular response properties of open shell radicals, diradicals and transient species

• Indian Institute of Science

  Physical Chemistry 1993 — 1995

  Fellow of Indian Institute of Science. Shifted from IISc a to join NCL in 1995

  Activities and Societies:

  Alumni IISC 93 Batch.

• University of Madras

  M.Sc , Physical Chemistry , 1991 — 1993

  University Rank Holder (2nd Rank)

• University of Madras

  B.Sc , Chemistry , 1988 — 1991

  Activities and Societies:

  Gold Medalist of the College (Subject and Cumulative)
  University Topper in Allied Mathematics.

Additional Information

Ajitha Devarajan’s Interests:

Listening to Music, Literature.

Ajitha Devarajan’s Groups:

Seiichiro Lab Nagoya

•    Scientific Discovery through Advanced Computing
•    Molecular Modeling in Life Sciences
•    High Performance Computing (HPC).
•    Computational Chemists
•    Computational Chemistry
•    Iota Sigma Pi - National Honor Society for Women in Chemistry

Ajitha Devarajan’s Honors:

B.Sc Chemistry ( Gold Medalist of the College)
M.Sc ( University 2nd Rank)
Best Paper Awards in Physical/Chemical Sciences for Graduate Research (1998,99).
Council of Scientific and Industrial Research Fellow (INDIA)(1995-1999)
Fellow of Indian Institute of Science, India,(1993-)

Ajitha Devarajan’s Contact Settings

Interested In:

• career opportunities
• new ventures
• job inquiries
• expertise requests
• business deals
• reference requests
• getting back in touch