Harjinder Singh's Home page

Dr. Harjinder Singh
Center for Computational Natural Sciences and Bioinformatics &
Center for Quantum Science and Technology
International Institute of Information Technology
Hyderabad, TS - 500032

Phone: +91 40 6653 1304  ; +91 9966878063

email: laltu [AT] iiit.ac.in; laltu10 [AT] gmail.com

Biographical Information


    Visits/Additional Training


Awards / Honours / Administrative Positions

Research Interests

Design of Laser Pulses to Control Nuclear and Electronic Motion in Molecules

  • Application of optimal control theory
  • Application of Genetic Algorithms for optimisation

Electronic Structure and Properties Calculations

  • Medium sized organic molecules, e.g., Furanoid oligopeptides

Noise induced Processes; Stochastic resonance

Issues of Science, Technology and Society

Publications on scientific research (for other publications, see links at the bottom)
  • A Alva and H Singh, A minimal model for synaptic integration in simple neurons, Physica D 426 (2021) 132988; arXiv:2012.05454 [q-bio.NC] 17 Feb 2021
  • N V SureshKumar and H Singh, An APT charge based descriptor for atomic level description of chemical Raman enhancement by adsorption of 4-Mercaptopyridine on semiconducting nanoclusters: A theoretical study, Vibrational spectroscopy 107 (2020) 103019 DOI: 10.1016/j.vibspec.2020.103019
  • K R Nandipati, A K Kanakati, H Singh and S Mahapatra, Controlled intramolecular H-transfer in Malonaldehyde in the electronic ground state mediated through the conical intersection of 1* and 1ππ* excited electronic states , Phys. Chem. Chem. Phys. 21 (2019) 20018-20030. DOI: 10.1039/C9CP03762D
  • K R Nandipati, Z Lan, H Singh and S Mahapatra, An Alternative Laser Driven Photodissociation Mechanism of Pyrrole via 1πσ*/S0 Conical Intersection, J. Chem. Phys. 146 (2017) 214304. DOI: 10.1063/1.4984775
  • K R Nandipati, A Kumar, H Singh, Z Lan and S Mahapatra, Initial State-specific Photodissociation dynamics of Pyrrole via 1 πσ*/S0 Conical Intersections Initiated with Optimally Controlled UV-laser Pulses, Eur. Phys, J. D 71 (2017) 222 DOI:10.1140/epjd/e2017-70764-y
  • S Rai, H Singh and U D Priyakumar, Binding to Gold Nanocluster Alters the Hydrogen Bonding Interactions and Electronic Properties of Canonical and Size Expanded DNA Base Pairs, RSC Adv. 5 (2015) 49408-49419. DOI: 10.1039/C5RA04668H
  • S Bhardwaj, S Rai, T K Sau* and H Singh*, Theoretical studies of Raman scattering properties of methylphosphine and methylamine adsorbed on gold clusters, Vibrational Spectroscopy 76 (2015) 38-47. DOI: 10.1016/j.vibspec.2014.12.001
  • K R Nandipati, H Singh, S N Reddy, K A Kumar and S Mahapatra, Optimal initiation of electronic excited state mediated intramolecular H-transfer in malonaldehyde by UV-laser pulses, Eur. Phys, J. D 68 (2014) 355 DOI: 10.1140/epjd/e2014-50486-6
  • S Rai, S Ranjan, H Singh and U D Priyakumar, Modulation of structural, energetic and electronic properties of DNA and size-expanded DNA bases upon binding to gold clusters, RSC Adv. 4 (2014) 29642-29651. DOI: 10.1039/c4ra03753g
  • N V S Kumar and H Singh, Density Functional Theory Based Study on Cis–Trans Isomerism of the Amide Bond in Homodimers of β2,3- and β3-Substituted Homoproline, J. Phys. Chem. A118 (11) (2014) 2120-37. DOI: 10.1021/jp500187z
  • S Basu, P S Kandiyal, N V S Kumar, H Singh*, R S Ampapathi and T K Chakraborty*, Peptidomimetics with tunable tertiary amide bond containing substituted β-proline and β-homoproline, Tetrahedron70 (2014) 1169-75. DOI: 10.1016/j.tet.2013.12.078
  • S. Rai and H. Singh*, Electronic structure theory based study of proline interacting with gold nano clusters, J. Mol. Model.19 (2013) 4099-4109. doi: 10.1007/s00894-012-1711-x
  • N V S Kumar, H Singh*, K K Pulkuri and T K Chakraborty, Preferential Heterochiral Cyclic Trimerization of 5-(Aminoethyl)-2-Furancarboxylic Acid (AEFC) Driven by Non-covalent Interactions J. Mol. Graph. Mod.38 (2012) 13-25 [ http://dx.doi.org/10.1016/10.1016/j.jmgm.2012.05.010].
  • S Sharma, H Singh* and GG Balint-kurti, Design of optimal laser pulses to control molecular rovibrational excitation in a heteronuclear diatomic molecule J. Chem. Sci.24 (2012) 99-104. DOI: 10.1007/s12039-011-0198-9
  • N. V. Suresh Kumar, Sandhya Rai, H. Singh*, A theoretical study on interaction of proline with gold cluster, Bull. Mater. Sci.35 (2012) 291–295 doi:10.1007/s12034-012-0314-6.
  • N. V. Suresh Kumar, U. Deva Priyakumar, H. Singh*, S. Roy and T. K. Chakraborty, Inter versus Intramolecular Cyclization of Tripeptides Containing Tetrahydrofuran amino acids: Density Functional Theory Study on the Kinetic Control, J. Mol. Model.18 (2012) 3181-3197
  • S Sharma, H Singh*, Laser pulse shaping for optimal control of multiphoton dissociation in a diatomic molecule using genetic algorithm optimization, Chem. Phys. 390 (2011)68-74; doi:10.1016/j.chemphys.2011.10.011
  • T. K. Chakraboty*, N. V. S. Kumar, S. Roy, S. Dutta, A. Kunwar, B. Sridhar, H. Singh*, Stereochemical Control in the Structures of Linear δ,α-Hybrid Tripeptides Containing Tetrahydrofuran Amino Acids , J. Phys. Org. Chem 24 (2011) 720-731.
  • Sharma, H Singh*, J. Harvey, GG Balint-Kurti, Design of an infrared laser pulse to control the multiphoton dissociation of the Fe-CO bond in CO-heme compounds, J. Chem. Phys. 133, (2010) 174103; DOI:http://dx.doi.org/10.1063/1.3494543 (also published in Virtual journal of Biological Physics, Nov 2010).
  • S Sharma, H Singh*, GG Balint-Kurti, Genetic algorithm optimization of laser pulses for molecular quantum state excitation, J. Chem. Phys. 132, 064108 (2010); doi:10.1063/1.3314223
  • N V S Kumar, P Sharma, H Singh*, D Koley, S Roy, T K Chakraborty, Preferential mode of cyclization of tetrahydrofuran amino acids: Some theoretical insights, J. Phys. Org. Chem 23 (2010) 238-245; DOI 10.1002/poc.1609

  • S. Sharma, P. Sharma, H. Singh*, G.G. Balint-Kurti, Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory, J. Mol. Mod. 15 (2009) 623-631.

  • P. Sharma, S. Sharma, A. Mitra and H. Singh*, A Theoretical Study on Interaction of Small Gold Clusters Aun (n = 4, 6, 8) with xDNA Base Pairs, J. Biomol. Str. Dyn. 27 (2009) 65-82.

  • P. Kumar, S. Sharma and H. Singh*, Optimally controlled vibrational population transfer in a diatomic quantum system, J. Theo. Comp. Chem. 8 (2009) 157-180.

  • H Singh*, P Sharma and A Mitra, Noncanonical Base Pairing in RNA : Topological and NBO Analysis of Hoogsteen Edge - Sugar Edge Interactions Lect. Notes in Comp. Sc. (Springer-Verlag) 5102 (2008) 379-386.

  • H Singh*, S Sharma, P Kumar, J Harvey and G G Balint-Kurti, Design of Optimal Laser Fields to Control Vibrational Excitations in Carboxy-myoglobin Lect. Notes in Comp. Sc. (Springer-Verlag) 5102 (2008) 387-395.

  • P Sharma, A Mitra, S Sharma, H Singh and D Bhattacharyya, Quantum Chemical Studies of Structures and Binding in Noncanonical RNA Base pairs: The Trans Watson-Crick:Watson-Crick Family, J. Biomol. Str. Dyn. 25 (2008) 709-732.

  • Madhusmitha, H Singh, K Karlapalem, A Mitra, A Real Valued Genetic Algorithm for Generating Native Like Structure of Small Globular Protein Proceedings of 30th Annual International IEEE EMBS Conference, Vancouver, British Columbia, Canada, (2008) 1359-62.

  • M Smitha, A Mitra and H Singh, Real Valued Genetic Algorithm Based Approach for Protein Structure Prediction - Role of Biophysical Filters for Reduction of Conformational Search Space 3rd IAPR International Conference on Pattern Recognition in Bioinformatics PRIB 2008, Melbourne, Australia, (2008)

  • S Gaur Rudra, H Singh, S Basu and U.S. Shivhare, Enthalpy entropy compensation during thermal degradation of chlorophyll in mint and coriander puree, J. Food Eng. 86 (2008) 379-387.

  • P Sharma, S Sharma, H Singh and A Mitra, Interaction of size expanded DNA bases with small neutral gold nanoclusters, Nanoelectronics Conference 2008. INEC 2008, 2nd IEEE International, (2008) 1083-1086.

  • P Sharma, H Singh, S Sharma and H Singh*, Binding of gold nanoclusters with size-expanded DNA bases: A computational study of structural and electronic properties, J. Chem . Theo. Comp.(ACS) 3 (2007) 2301-2311.

  • S Sharma, P Sharma and H Singh*, Quantum control of molecular vibrational excitations in a heteronuclear diatomic molecule, J. Chem. Sci. 119 (2007) 433-440.

  • P Kumar and H Singh*, Controlling Dynamics in diatomic systems, J. Chem. Sci. 119 (2007) 441-447.

  • P Sharma, A Mitra, H Singh, and S Sharma, Structures and binding in noncanonical RNA Base pairs: The Trans Watson Crick/Watson-Crick family, J. Chem. Sci. 119 (2007) 525-531.

  • M Sharma, P Kumar, H Singh* and T K Chakraborty, Preferential polymerization of 5(aminomethyl)- 2-furancarboxylic acid (AMFC): Electrostatic and orbital interactions studies, J. Mol. Str.: THEOCHEM 764 (2006) 109-115.

  • S Saini, H Singh and B Bagchi, Fluorescence energy resonance transfer in chemistry and biology: Non-Forster distance dependence of the FRET rate, J. Chem. Sci. 118 (2006) 23-35.

  • H Singh and B Bagchi, Non-Forster distance and orientation dependence of energy transfer and applications of fluorescence resonance energy transfer to polymers and nanoparticles: How accurate is the spectroscopic ruler with 1/R6 rule? Current Sci. (Indian Acad. Sci.), 89 (2005) 1710.-1717

  • H Singh*, K Arora, S Tapadar and T K Chakraborty, Preferential polymerization of 5(aminomethyl)- 2-furancarboxylic acid into a cyclic tripeptide, J. Theo. Comp. Chem. 3 (2004) 555-566.

  • Parveen, H Singh*, Tejvir Singh, P Bharatam and P Venugopalan, 5-hydroxycyclooctanone-hemiacetal rearrangement: quantum chemical studies, THEOCHEM: J. Mol. Str. 685 (2004) 133-139.

  • T K Chakraborty*, S Tapadar, T Venugopal Raju, J Annapurna and H Singh*, Cyclic trimers of chiral furan amino acids, SYNLETT (2004) No.14, 2484-2488.

  • Parveen, H Singh*, P Venugopalan and Tejvir Singh, Cation Dependence of Hydride transfer processes: Quantum Chemical Approach, Indian J. Chem. 43A (2004) 233-39.

  • V Singh, T V Singh, A Chandra, H Singh, F Singh and A Srivastava, Study of Chemical Modification Induced by 120 MeV Silicon Ions in Polypropylene, Proceedings of NUCAR, India (2003) 111-112.

  • P K Mankoo and H Singh*, The Photodynamics of Vision, Resonance 6 (2001#12) 68-76.

  • H Singh, A Simple Experiment to Study the Statistical Properties of Two or Three State Dynamics, in Probability and Statistics, eds., M Delampady, T Krishnan and S Ramasubramanian, Universities Press, Hyderabad, India, 2001.

  • R Rai and H Singh*, Stochastic Resonance without an external drive in a simple prey-predator model, Phys. Rev. E 62 (2000) 8804-7.

  • R Rai and H Singh*, Hysteresis Studies in a Noisy Auto-associative Neural Network, Phys. Rev. E 61 (2000) 968-71.

  • R Rai and H Singh*, Investigations on Stochastic Resonance in Isomerization Processes Using Discrete Time Maps, Indian J. Chem. Special issue on Theoretical Chemistry 39A (2000) 330-336.

  • R Rai and H Singh*, Stochastic Resonance in a Neuron Based Model for a Molecular System, Indian J. Chem. Special issue on Theoretical Chemistry 39A (2000) 323-329.

  • H Singh* and R Rai, Stochastic Resonance: Paradigm of the nineties, in Nonlinear Phenomena in Biological and Physical Sciences, eds. S K Malik, M K Chandrashekaran and N Pradhan, INSA, New Delhi, 2000.

  • R Rai and H Singh*, Stochastic Resonance in Maps with applications in Chemical Dynamics, in Non-Linear Dynamical Systems, eds., V Srinivasan, A K Kapoor and P K Panigrahi, Allied Publishers Ltd. Hyderabad, New Delhi, 2000.

  • R Rai, K Arora and H Singh*, Oscillating Chemical reactions, Chem. Edcn. Rev. 14, #3 (1999) 25-33.

  • R Rai and H Singh*, Hysteresis Studies in Maps, Mod. Phys. Letts. B 13 (1999) 181-192.

  • R Rai and H Singh*, Hysteresis Studies in Coupled Map Lattices, Mod. Phys. Letts. B 13 (1999) 809-817.

  • H Singh* and R Rai, Experiments with a Turing Gas: Mimicking Chemical Evolution on the Computer, J. Biosci. 37 (1998) 37-41.

  • P Gade, R Rai and H Singh, Stochastic Resonance in Maps and Coupled Map Lattices, Phys. Rev. E 56 (1997) 2518-26.

    ; also arXiv:chao-dyn/9704010
  • Y Chen, P. Gross, V. Ramakrishna, H Rabitz, K Mease and H Singh, Control of Classical Regime Molecular Objectives; Applications of Tracking and Variations on the Theme, Automatica, 33 (1997) 1617-1633.

  • H Singh, A Theoretical Experiment to study the Statistical Properties of an Assembly of Molecules, Resonance, 1 (1996, #12) 49-56.

  • H Singh, N Sukumar and B M Deb, "Atoms" as a Complex System: One and Two Dimensional Cellular Automata Simulations; Int. J. Quantum Chem. 60 (1996) 21-28.

  • H Singh, S Singh and B M Deb, Lattice Gas Automata: a Tool to Explore Chemical Dynamics, Proc. Ind. Acad. Sci. (Chem. Sci.) 106 (1994) 539-51.

  • P Gross, H Singh, H Rabitz, K Mease and G M Huang, Inverse Quantum-mechanical control: a Means for Design and a Test for Intuition; Phys. Rev. A 47 (1993) 4593-604.

  • P Gross, H Singh, H Rabitz and K Mease, Inverse Control of Quantum-Mechanical Systems: some Application Studies, IEEE Conference of Decision and Control 1993, 32/2 (1993) 1930.

  • N Sukumar, B M Deb and H Singh, One-dimensional toy models for the electron densities in disordered systems using stochastic cellular automation rules, Disordered Materials: Structure and Properties: Proceedings of the International Conference, , INDIAS-91, Indore, India Feb 1991 (1993) .

  • N Sukumar, H Singh and B M Deb, Electron Charge and Current Densities, the Geometric Phase and Cellular Automata, Z. Naturforsch, 48A (1993) 134-36.

  • H Singh* and R Singh, Adsorption on Fractal Surfaces; Pramana, J. Phys. 40 (1993) 201-06.

  • H Singh* and P K Chattaraj, Scattering from a Model Fractal Lattice of Dimension Less than One; Phys. Letts., A 128 (1988) 355-359.

  • H Singh* and P K Chattaraj, Scattering from Fractal Lattices, Proc. Ind. Acad. Sci. (Chem. Sci.) 99 (1987) 47-50.

  • H Singh, D K Dacol and H Rabitz, Atom-molecule Scattering with the Average Wavefunction Method; Chem. Phys. 115 (1987) 339-348.

  • H Singh and B M Deb, Current Trends in Theories of Gas-Surface Scattering; Pramana. 27 (1986) 337-361.

  • H Singh, D K Dacol and H Rabitz, Average wavefunction method for gas-surface scattering; J. Chem. Phys. 84 (1986) 1852-1862.

  • H Singh, D K Dacol and H Rabitz, Average wavefunction method for multiple scattering; J. Chem. Phys. 84 (1986) 1373-1378.

  • A large number of abstracts in proceedings of several National and international conferences.


Research Group (present)
  • Siddharth Singh

Other Interests

Last modified: July 2021