Publications on scientific research
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- S Sahoo, U Azad and H Singh, Quantum Phase Recognition using Quantum Tensor Networks, Eur. Phys. J. Plus 137 (2022) 1373; https://doi.org/10.1140/epjp/s13360-022-03587-6
- U Azad and H Singh, Quantum Chemistry Calculations using Energy Derivatives on Quantum Computers Chemical Physics558 (2022) 111506; arXiv:2106.06463 [quant-ph] (2021); cited in USRA RIACS quantum computing newsletter
- A Sinha, U Azad and H Singh, Qubit routing using graph neural network aided Monte Carlo tree search, (2022) Thirty-Sixth AAAI Conference on Artificial Intelligence (AAAI-22); arXiv:2104.01992 [quant-ph] (2021)
- A Alva and H Singh, A minimal model for synaptic integration in simple neurons, Physica D 426 (2021) 132988; (2020) 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 1nπ* 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
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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
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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.
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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.
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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.
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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.
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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.
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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.
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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)
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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.
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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.
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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.
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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.
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G Balint-Kurti, Q Ren,
F Manby, F Artamonov, T Ho, H Rabitz, S. Zou and H Singh, Ab initio
design of laser pulses to control molecular motion
, American Physical Society (APS) meeting 3 (2007) L26.003.
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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.
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P Kumar and H Singh*, Controlling
Dynamics in
diatomic systems, J. Chem. Sci. 119 (2007) 441-447.
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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.
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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.
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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.
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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
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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.
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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.
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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.
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Parveen, H Singh*, P Venugopalan and Tejvir Singh, Cation Dependence of Hydride transfer
processes: Quantum Chemical Approach, Indian
J.
Chem. 43A
(2004) 233-39.
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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.
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P K
Mankoo and H Singh*, The Photodynamics of Vision, Resonance 6 (2001#12) 68-76.
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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.
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R
Rai and H Singh*, Stochastic Resonance without an external drive in a
simple prey-predator model, Phys. Rev. E 62
(2000) 8804-7.
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R
Rai and H Singh*, Hysteresis Studies in a Noisy Auto-associative Neural
Network, Phys. Rev. E 61
(2000) 968-71.
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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.
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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.
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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.
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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.
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R Rai, K Arora and H Singh*, Oscillating Chemical
reactions, Chem. Edcn. Rev. 14,
#3
(1999)
25-33.
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R Rai and H Singh*, Hysteresis Studies in Maps, Mod.
Phys. Letts. B
13 (1999) 181-192.
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R Rai and H Singh*, Hysteresis Studies in Coupled Map
Lattices, Mod. Phys. Letts. B 13
(1999) 809-817.
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H Singh* and R Rai, Experiments with a Turing Gas:
Mimicking Chemical Evolution on the Computer, J. Biosci. 37 (1998) 37-41.
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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
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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.
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H Singh, A Theoretical Experiment to study the
Statistical Properties of an Assembly of Molecules, Resonance, 1 (1996, #12) 49-56.
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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.
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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.
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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.
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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.
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N Sukumar, B M Deb and H Singh, Electron Charge and
Current Densities, the Geometric Phase and Cellular Automata, Z.
Naturforsch, 48A (1993)
134-36.
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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)
.
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H Singh* and R Singh, Adsorption on Fractal Surfaces; Pramana,
J.
Phys. 40 (1993) 201-06.
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H Singh* and P K Chattaraj, Scattering from a Model
Fractal Lattice of Dimension Less than One; Phys. Letts., A 128 (1988) 355-359.
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H Singh* and P K Chattaraj, Scattering from Fractal
Lattices, Proc. Ind. Acad. Sci. (Chem. Sci.) 99
(1987) 47-50.
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H Singh, D K Dacol and H Rabitz, Atom-molecule
Scattering with the Average Wavefunction Method; Chem. Phys. 115 (1987) 339-348.
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H Singh and B M Deb, Current Trends in Theories of
Gas-Surface Scattering; Pramana. 27 (1986) 337-361.
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H Singh, D K Dacol and H Rabitz, Average wavefunction
method for gas-surface scattering; J. Chem. Phys. 84 (1986) 1852-1862.
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H Singh, D K Dacol and H Rabitz, Average wavefunction
method for multiple scattering; J. Chem. Phys. 84
(1986) 1373-1378.
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