2020
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| 1. | An APT charge based descriptor for atomic level description of chemical Raman enhancement by adsorption of 4-Mercaptopyridine on semiconducting nanoclusters: A theoretical study Journal Article Harjinder Singh N. V. Suresh Kumar,Harjinder Singh Vibrational spectroscopy, 107 , 103019 (2020) Links | BibTeX | Tags: Publications @article{1,
title = {An APT charge based descriptor for atomic level description of chemical Raman enhancement by adsorption of 4-Mercaptopyridine on semiconducting nanoclusters: A theoretical study},
author = {Harjinder Singh},
url = {http://web2py.iiit.ac.in/research_centres/publications/view_publication/article/426},
year = {2020},
date = {2020-01-05},
journal = {Vibrational spectroscopy},
volume = {107},
pages = {103019},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2018
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| 2. | Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea Journal Article U. Deva Priyakumar Nitish Alodia, Tanashree Jaganade, U Deva Priyakumar Journal of Chemical Sciences, 130 , 15 (2018) Links | BibTeX | Tags: Publications @article{99,
title = {Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea},
author = { U. Deva Priyakumar},
url = {https://link.springer.com/article/10.1007/s12039-018-1563-8},
year = {2018},
date = {2018-11-01},
journal = {Journal of Chemical Sciences},
volume = {130},
pages = {15},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2017
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| 3. | Controlling Nuclear and Electronic Motion in Molecules Journal Article Harjinder Singh Harjinder singh Proceedings of Theory Conference on "Ten Years of Excellence in Science: 2006 - 2016, 5 , 20-30 (2017) Links | BibTeX | Tags: Publications @article{1x,
title = {Controlling Nuclear and Electronic Motion in Molecules},
author = {Harjinder Singh},
url = {http://web2py.iiit.ac.in/research_centres/publications/view_publication/inproceedings/1329},
year = {2017},
date = {2017-01-20},
journal = {Proceedings of Theory Conference on "Ten Years of Excellence in Science: 2006 - 2016},
volume = {5},
pages = {20-30},
address = {Proceedings of Theory Conference on "Ten Years of Excellence in Science: 2006 - 2016" (Theory Conference 2017)},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2015
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| 4. | Atomistic details of the molecular recognition of DNA-RNA hybrid duplex by ribonuclease H enzyme Journal Article U. Deva Priyakumar Gorle Suresh, U. Deva Priyakumar Journal of Chemical Sciences, 127 , 1701-1713 (2015) Links | BibTeX | Tags: Publications @article{22_31,
title = {Atomistic details of the molecular recognition of DNA-RNA hybrid duplex by ribonuclease H enzyme},
author = {U. Deva Priyakumar},
url = {http://web2py.iiit.ac.in/research_centres/publications/view_publication/article/543},
year = {2015},
date = {2015-10-01},
journal = {Journal of Chemical Sciences},
volume = {127},
pages = {1701-1713},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2013
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| 5. | Structure, energetics, and dynamics of smectite clay interlayer hydration: Molecular dynamics and metadynamics investigation of Na-hectorite Journal Article Marimuthu Krishnan Christin P Morrow, A Özgür Yazaydin, Marimuthu Krishnan, Geoffrey M Bowers, Andrey G Kalinichev, R James Kirkpatrick The Journal of Physical Chemistry C, 10 , 5172–5187 (2013) Links | BibTeX | Tags: Publications @article{23v,
title = {Structure, energetics, and dynamics of smectite clay interlayer hydration: Molecular dynamics and metadynamics investigation of Na-hectorite},
author = { Marimuthu Krishnan},
url = {https://pubs.acs.org/doi/abs/10.1021/jp312286g},
year = {2013},
date = {2013-03-14},
journal = {The Journal of Physical Chemistry C},
volume = {10},
pages = {5172–5187},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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| 6. | Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bends Journal Article U. Deva Priyakumar Rosalie PC Driessen, He Meng, Gorle Suresh, Rajesh Shahapure, Giovanni Lanzani, U Deva Priyakumar, Malcolm F White, Helmut Schiessel, John Van Noort, Remus Th Dame Nucleic acids research, 41 , 196–205 (2013) Links | BibTeX | Tags: Publications @article{23u,
title = {Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bends},
author = { U. Deva Priyakumar},
url = {https://academic.oup.com/nar/article/41/1/196/1155384},
year = {2013},
date = {2013-01-01},
journal = {Nucleic acids research},
volume = {41},
pages = {196–205},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2012
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| 7. | Electronic structure theory based study of proline interacting with gold nano clusters Journal Article Harjinder Singh Sandhya Rai,Harjinder Singh Mol Model, 12 , 115-125 (2012) Links | BibTeX | Tags: Publications @article{56f,
title = {Electronic structure theory based study of proline interacting with gold nano clusters},
author = {Harjinder Singh},
url = {http://web2py.iiit.ac.in/research_centres/publications/view_publication/article/436},
year = {2012},
date = {2012-11-26},
journal = {Mol Model},
volume = {12},
pages = {115-125},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2011
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| 8. | Impact of 2′‐hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all‐atom additive force field for RNA Journal Article U. Deva Priyakumar Elizabeth J Denning, U. Deva Priyakumar, Lennart Nilsson, Alexander D Mackerell Jr Journal of computational chemistry, 32 , 1929-1943 (2011) Links | BibTeX | Tags: Publications @article{59s,
title = {Impact of 2′‐hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all‐atom additive force field for RNA},
author = {U. Deva Priyakumar},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21777},
year = {2011},
date = {2011-07-15},
journal = {Journal of computational chemistry},
volume = {32},
pages = {1929-1943},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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2010
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| 9. | Temperature dependence of protein dynamics simulated with three different water models Journal Article Marimuthu Krishnan Dennis C Glass, Marimuthu Krishnan, David R Nutt, Jeremy C Smith Journal of Chemical Theory and Computation, 6 , 1390-1400 (2010) Links | BibTeX | Tags: Publications @article{11i,
title = {Temperature dependence of protein dynamics simulated with three different water models},
author = {Marimuthu Krishnan},
url = {https://pubs.acs.org/doi/abs/10.1021/ct9006508},
year = {2010},
date = {2010-04-13},
journal = {Journal of Chemical Theory and Computation},
volume = {6},
pages = {1390-1400},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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| 10. | Genetic algorithm optimization of laser pulses for molecular quantum state excitation Journal Article Harjinder Singh Sitansh Sharma,Harjinder Singh,Gabriel Balint-Kurti J. Chem. Phys, 132 , 64108 (2010) Links | BibTeX | Tags: Publications @article{22_68,
title = {Genetic algorithm optimization of laser pulses for molecular quantum state excitation},
author = {Harjinder Singh},
url = {http://web2py.iiit.ac.in/research_centres/publications/view_publication/article/61},
year = {2010},
date = {2010-02-12},
journal = { J. Chem. Phys},
volume = {132},
pages = {64108},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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| 11. | Structural and energetic determinants of thermal stability and hierarchical unfolding pathways of hyperthermophilic proteins, Sac7d and Sso7d Journal Article U. Deva Priyakumar U. Deva Priyakumar, S Ramakrishna, KR Nagarjuna, S Karunakar Reddy The Journal of Physical Chemistry B, 114 , 1707–1718 (2010) Links | BibTeX | Tags: Publications @article{22_67,
title = {Structural and energetic determinants of thermal stability and hierarchical unfolding pathways of hyperthermophilic proteins, Sac7d and Sso7d},
author = {U. Deva Priyakumar},
url = {https://pubs.acs.org/doi/abs/10.1021/jp909122x},
year = {2010},
date = {2010-02-04},
journal = {The Journal of Physical Chemistry B},
volume = {114},
pages = {1707–1718},
keywords = {Publications},
pubstate = {published},
tppubtype = {article}
}
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