Publications on scientific research

 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/s13360022035876
 U Azad and H Singh, Quantum Chemistry Calculations using Energy Derivatives on Quantum Computers Chemical Physics558 (2022) 111506; arXiv:2106.06463 [quantph] (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) ThirtySixth AAAI Conference on Artificial Intelligence (AAAI22); arXiv:2104.01992 [quantph] (2021)
 A Alva and H Singh, A minimal model for synaptic integration in simple neurons, Physica D 426 (2021) 132988; (2020) arXiv:2012.05454 [qbio.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 4Mercaptopyridine 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 Htransfer in Malonaldehyde in the electronic ground state mediated through the conical intersection of ^{1}nπ^{*} and ^{1}ππ^{*} excited electronic states
,
Phys. Chem. Chem. Phys. 21 (2019) 2001820030. 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 Statespecific Photodissociation dynamics of Pyrrole via 1 πσ*/S0
Conical Intersections Initiated with Optimally Controlled UVlaser Pulses,
Eur. Phys, J. D 71 (2017) 222 DOI:10.1140/epjd/e201770764y
 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) 4940849419. 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) 3847. 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 Htransfer in malonaldehyde by UVlaser pulses,
Eur. Phys, J. D 68 (2014) 355 DOI: 10.1140/epjd/e2014504866
 S Rai, S Ranjan, H Singh and U D Priyakumar, Modulation of structural, energetic and electronic
properties of DNA and sizeexpanded DNA bases
upon binding to gold clusters,
RSC Adv. 4 (2014) 2964229651. 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 β3Substituted Homoproline,
J. Phys. Chem. A118 (11) (2014) 212037. 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 βproline and βhomoproline,
Tetrahedron70 (2014) 116975. 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) 40994109. doi: 10.1007/s008940121711x
 N V S Kumar, H Singh*, K K Pulkuri and T K Chakraborty, Preferential Heterochiral Cyclic Trimerization of
5(Aminoethyl)2Furancarboxylic Acid (AEFC) Driven by Noncovalent Interactions
J. Mol. Graph. Mod.38 (2012) 1325 [ http://dx.doi.org/10.1016/10.1016/j.jmgm.2012.05.010].
 S Sharma, H Singh* and GG Balintkurti, Design of optimal laser pulses to control molecular rovibrational excitation in a heteronuclear diatomic molecule
J. Chem. Sci.24 (2012) 99104. DOI: 10.1007/s1203901101989
 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/s1203401203146.
 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) 31813197
 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)6874; 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,αHybrid Tripeptides Containing Tetrahydrofuran Amino Acids
, J.
Phys. Org. Chem 24 (2011) 720731.
 Sharma, H Singh*, J.
Harvey, GG BalintKurti, Design of an infrared
laser pulse to control the multiphoton dissociation of the FeCO bond
in COheme 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 BalintKurti, 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) 238245; DOI 10.1002/poc.1609

S. Sharma, P. Sharma, H. Singh*, G.G. BalintKurti,
Design of laser pulses for selective vibrational excitation of the N6H bond of adenine and adeninethymine base pair using optimal control theory,
J. Mol. Mod. 15 (2009) 623631.

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) 6582.

P.
Kumar, S. Sharma and H. Singh*, Optimally controlled vibrational
population transfer in a diatomic quantum system, J. Theo. Comp. Chem.
8 (2009) 157180.

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.
(SpringerVerlag) 5102
(2008)
379386.

H Singh*, S Sharma, P Kumar, J
Harvey and G G
BalintKurti, Design of Optimal Laser Fields to Control Vibrational
Excitations in Carboxymyoglobin Lect.
Notes
in
Comp.
Sc.
(SpringerVerlag) 5102
(2008) 387395.

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 WatsonCrick:WatsonCrick Family, J.
Biomol. Str. Dyn. 25
(2008) 709732.

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)

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) 135962.

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) 379387.

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) 10831086.

P
Sharma, H Singh, S Sharma and H Singh*, Binding of gold nanoclusters
with sizeexpanded DNA bases: A computational study of structural and
electronic properties, J. Chem . Theo. Comp.(ACS) 3 (2007) 23012311.

G BalintKurti, 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.

S Sharma,
P Sharma and H Singh*, Quantum control of
molecular vibrational excitations in a heteronuclear diatomic molecule,
J.
Chem. Sci. 119 (2007) 433440.

P Kumar and H Singh*, Controlling
Dynamics in
diatomic systems, J. Chem. Sci. 119 (2007) 441447.

P
Sharma, A Mitra, H
Singh, and S Sharma, Structures and binding in noncanonical RNA Base
pairs: The Trans Watson Crick/WatsonCrick family, J. Chem. Sci.
119 (2007) 525531.

M
Sharma, P Kumar, H Singh* and T K Chakraborty, Preferential
polymerization of 5(aminomethyl) 2furancarboxylic acid (AMFC):
Electrostatic and orbital interactions studies, J. Mol. Str.:
THEOCHEM 764 (2006)
109115.

S Saini, H Singh
and B Bagchi, Fluorescence energy resonance transfer in chemistry and
biology: NonForster distance dependence of the FRET rate, J.
Chem. Sci. 118 (2006)
2335.

H
Singh and B Bagchi, NonForster 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/R^{6} 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) 2furancarboxylic acid
into a cyclic tripeptide, J. Theo. Comp. Chem. 3 (2004) 555566.

Parveen, H Singh*, Tejvir Singh, P Bharatam and P
Venugopalan, 5hydroxycyclooctanonehemiacetal rearrangement: quantum
chemical studies, THEOCHEM: J. Mol. Str. 685 (2004) 133139.

T K
Chakraborty*, S Tapadar, T Venugopal Raju, J Annapurna and H Singh*,
Cyclic trimers of chiral furan amino acids, SYNLETT
(2004) No.14, 24842488.

Parveen, H Singh*, P Venugopalan and Tejvir Singh, Cation Dependence of Hydride transfer
processes: Quantum Chemical Approach, Indian
J.
Chem. 43A
(2004) 23339.

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)
111112.

P K
Mankoo and H Singh*, The Photodynamics of Vision, Resonance 6 (2001#12) 6876.

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 preypredator model, Phys. Rev. E 62
(2000) 88047.

R
Rai and H Singh*, Hysteresis Studies in a Noisy Autoassociative Neural
Network, Phys. Rev. E 61
(2000) 96871.

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) 330336.

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) 323329.

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 NonLinear 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)
2533.

R Rai and H Singh*, Hysteresis Studies in Maps, Mod.
Phys. Letts. B
13 (1999) 181192.

R Rai and H Singh*, Hysteresis Studies in Coupled Map
Lattices, Mod. Phys. Letts. B 13
(1999) 809817.

H Singh* and R Rai, Experiments with a Turing Gas:
Mimicking Chemical Evolution on the Computer, J. Biosci. 37 (1998) 3741.

P Gade, R Rai and H Singh, Stochastic Resonance in
Maps and Coupled Map Lattices, Phys. Rev. E 56
(1997) 251826. ; also arXiv:chaodyn/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) 16171633.

H Singh, A Theoretical Experiment to study the
Statistical Properties of an Assembly of Molecules, Resonance, 1 (1996, #12) 4956.

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) 2128.

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)
53951.

P Gross, H Singh, H Rabitz, K Mease and G M Huang,
Inverse Quantummechanical control: a Means for Design and a Test for
Intuition; Phys. Rev. A 47
(1993) 4593604.

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

N Sukumar, B M Deb and H Singh, Electron Charge and
Current Densities, the Geometric Phase and Cellular Automata, Z.
Naturforsch, 48A (1993)
13436.

N Sukumar, B M Deb and H Singh, Onedimensional toy models for the electron densities in disordered systems using stochastic cellular automation rules,
Disordered Materials: Structure and Properties:
Proceedings of the International Conference,
, INDIAS91, Indore, India Feb 1991 (1993)
.

H Singh* and R Singh, Adsorption on Fractal Surfaces; Pramana,
J.
Phys. 40 (1993) 20106.

H Singh* and P K Chattaraj, Scattering from a Model
Fractal Lattice of Dimension Less than One; Phys. Letts., A 128 (1988) 355359.

H Singh* and P K Chattaraj, Scattering from Fractal
Lattices, Proc. Ind. Acad. Sci. (Chem. Sci.) 99
(1987) 4750.

H Singh, D K Dacol and H Rabitz, Atommolecule
Scattering with the Average Wavefunction Method; Chem. Phys. 115 (1987) 339348.

H Singh and B M Deb, Current Trends in Theories of
GasSurface Scattering; Pramana. 27 (1986) 337361.

H Singh, D K Dacol and H Rabitz, Average wavefunction
method for gassurface scattering; J. Chem. Phys. 84 (1986) 18521862.

H Singh, D K Dacol and H Rabitz, Average wavefunction
method for multiple scattering; J. Chem. Phys. 84
(1986) 13731378.
