Ministry of Education
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Dr Shamasundar K. R

vidwan id: 89459
Male

Assistant Professor, Department of Chemical Sciences
Indian Institute of Science Education and Research(IISER), Mohali

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Expertise

  • Applied Chemistry

Publications

Total Articles 33
Books 0
Proceedings 0

Publications

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Scopus

Citations 1017
h-index 17

CrossRef

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Citations 895
h-index 16
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Bio

Proper treatment of electron-correlation effects is very often necessary for quantitative (sometimes also for qualitative) description of electronic structure of atoms and molecules. Molecules with closed-shell electronic structure can be well-described by quantum chemical methods available in many program packages.

Personal Details

  • Male
  • Assistant Professor , Indian Institute of Science Education and Research(IISER), Mohali
  • IISER Mohali
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Assistant Professor Mar 2011 – Present
Indian Institute of Science Education and Research(IISER), Mohali | Department of Chemical Sciences

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Co-Authors (10)

Arunan,

Prof Arunan, E.

Indian Institute of Science Bangalore

Bhas

Prof Bhas Bapat

Indian Institute of Science Education and Research(IISER), Pune

Debasis

Dr Debasis Mukhopadhyay

Calcutta University

Nayana

Dr Nayana Vaval

CSIR National Chemical Laboratory

Prashant Uday

Dr Prashant Uday Manohar

Birla Institute of Technology and Science

Sourav

Prof Sourav Pal

N/A

Satyam

Dr Satyam Ravi

VIT Bhopal University, Sehore

Soumya

Dr Soumya Mukherjee

Maulana Azad National Institute of Technology

Subhankar

Dr Subhankar Sardar

Bhatter College, Dantan

Sugumar

Dr Sugumar Venkataramani

Indian Institute of Science Education and Research(IISER), Mohali

Scholarly Work

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Scholarly Publications

Reactivity of a dihydroboron species: synthesis of a hydroborenium complex and an expedient entry into stable thioxo- and selenoxo-boranes

Open Access
Article
Dalton Transactions. Year: 2015. Volume: 44 , Issue: 36 , Pages: 15779-15785 .
Authors: Jaiswal K.;Prashanth B.;Ravi S.;Shamasundar K.R.;Singh S.
DOI 10.1039/c5dt02788h
20 20

Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure

Open Access
Article
Year: 2014. Volume: 140 , Issue: 8 .
Authors: Nooijen M.;Demel O.;Datta D.;Kong L.;Shamasundar K.R.;Lotrich V.;Huntington L.M.;Neese F.
DOI 10.1063/1.4866795
44 51

Charge symmetric dissociation of doubly ionized N2 and CO molecules

Open Access
Article
Year: 2014. Volume: 140 , Issue: 3 .
Authors: Pandey A.;Bapat B.;Shamasundar K.R.
DOI 10.1063/1.4861665
22 24

A new internally contracted multi-reference configuration interaction method

Open Access
Article
Year: 2011. Volume: 135 , Issue: 5 .
Authors: Shamasundar K.R.;Knizia G.;Werner H.J.
DOI 10.1063/1.3609809
239 294

On Some Aspects of Fock-Space Multi-Reference Coupled-Cluster Singles and Doubles Energies and Optical Properties

Open Access
Book Chapter
Year: 2010. Volume: 11 , Pages: 375-393 .
Authors: Manohar P.U.;Shamasundar K.R.;Bag A.;Vaval N.;Pal S.
DOI 10.1007/978-90-481-2885-3_14
2 3

Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering

Open Access
Article
Molecular Physics. Year: 2010. Volume: 108 , Issue: 3-4 , Pages: 433-451 .
Authors: Kutzelnigg W.;Shamasundar K.R.;Mukherjee D.
DOI 10.1080/00268970903547926
40 42

State specific equation of motion coupled cluster method in general active space

Open Access
Article
Year: 2009. Volume: 130 , Issue: 11 .
Authors: Kong L.;Shamasundar K.R.;Demel O.;Nooijen M.
DOI 10.1063/1.3089302
57 57

Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach

Open Access
Article
Year: 2009. Volume: 131 , Issue: 17 .
Authors: Shamasundar K.R.
DOI 10.1063/1.3256237
36 38