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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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6506427714

Expertise

Applied Chemistry

Publications

Total Articles 33

Books 0

Proceedings 0

Publications

Scopus

Citations 1017

h-index 17

CrossRef

Citations 895

h-index 16

Google Scholar

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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

Related Profiles

Experts (2019+)

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Dr Rakesh Sharma L

Vice Principal

Research Scholar

Assistant Professor

Mr Ravisinh Solanki

Assistant Professor

Ms Krupa Badava

Assistant Professor

Mr S. Shiva Kumar

Research Fellow

Ms Sonali Joshi

Assistant Professor

Dr M Vishnu Devan

Associate Professor

Dr Mydhili S. P.

Assistant Professor

Mr Pranav Avhad

Assistant Professor

Organisations (129+)

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Dr Baerbel Sinha

Associate Professor

Prof Arunika Mukhopadhaya

Associate Professor

Prof Charanjit S Aulakh

Professor

Inspire Faculty

Dr Arun Murthi, S K.

Assistant Professor

Dr Ambresh Shivaji

Assistant Professor

Professor

Dr Arvind Kumar Shakya

Assistant Professor

Dr Balanarayan P.

Assistant Professor

Dr Ananth Venkatesan

Assistant Professor

Co-Authors (10)

Prof Arunan, E.

Indian Institute of Science Bangalore

Prof Bhas Bapat

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

Dr Debasis Mukhopadhyay

Calcutta University

Dr Nayana Vaval

CSIR National Chemical Laboratory

Dr Prashant Uday Manohar

Birla Institute of Technology and Science

Prof Sourav Pal

N/A

VIT Bhopal University, Sehore

Dr Soumya Mukherjee

Maulana Azad National Institute of Technology

Dr Subhankar Sardar

Bhatter College, Dantan

Dr Sugumar Venkataramani

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

Scholarly Work

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Scholarly Publications

Photochemical Pathways of Formaldonitrone: Quantum Chemical Calculations and Excited State Dynamics Simulations

Article

Year: 2025. Volume: 129 , Issue: 24 , Pages: 5281-5291 .

Authors: Ravi S.;Shamasundar K.R.

DOI

10.1021/acs.jpca.5c01998

Toward an efficient implementation of internally contracted coupled-cluster methods

Article

Year: 2023. Volume: 158 , Issue: 13 .

Authors: Black J.A.;Waigum A.;Adam R.G.;Shamasundar K.R.;Köhn A.

DOI

10.1063/5.0143214

6

High-Spin Blatter’s Triradicals

Article

Year: 2023. Volume: 127 , Issue: 37 , Pages: 7802-7810 .

Authors: Khurana R.;Bajaj A.;Shamasundar K.R.;Ali M.E.

DOI

10.1021/acs.jpca.3c02683

8

Photochemistry of 3,6-Didehydropyridazine Biradical─An Untraceable Para Benzyne Analogue

Article

Year: 2022. Volume: 126 , Issue: 4 , Pages: 557-567 .

Authors: Saraswat M.;Ravi S.;Shamasundar K.R.;Venkataramani S.

DOI

10.1021/acs.jpca.1c09317

2

1

Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

Article

Year: 2021. Volume: 125 , Issue: 36 , Pages: 7778-7787 .

Authors: Bhattacharya D.;Shamasundar K.R.;Emmanouilidou A.

DOI

10.1021/acs.jpca.1c04613

7

10

Beyond Born-Oppenheimer constructed diabatic potential energy surfaces for F + H2reaction

Article

Year: 2020. Volume: 153 , Issue: 17 .

Authors: Mukherjee B.;Naskar K.;Mukherjee S.;Ravi S.;Shamasundar K.R.;Mukhopadhyay D.;Adhikari S.

DOI

10.1063/5.0021885

13

17

Aluminum containing molecular bowls and pyridinophanes: Use of pyridine modules to access different molecular topologies

Article

Dalton Transactions. Year: 2019. Volume: 48 , Issue: 21 , Pages: 7442-7450 .

Authors: Bawari D.;Negi C.;Porwal V.K.;Ravi S.;Shamasundar K.R.;Singh S.

DOI

10.1039/c8dt05105d

2

3

Topological studies related to molecular systems formed during the Big Bang: H3+ as an example

Article

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Year: 2019. Volume: 119 , Issue: 16 .

Authors: Mukherjee B.;Shamasundar K.R.;Adhikari S.;Baer M.

DOI

10.1002/qua.25949

6

6

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