- N. Pantha, K. Ulman and S. Narasimhan,
Adsorption of methane on single metal atoms supported on graphene: role of electron back-donation in binding and activation,
J. Chem. Phys.
(2020).
In Press.
- M. Bouatou, S. Mondal, C. Chacon, F. Joucken, Y. Girard, V. Repain, A. Bellec, S. Rousset, S. Narasimhan, R. Sporken, Y. Dappe and J. Lagoute,
Direct observation of the reduction of a molecule on nitrogen pairs in doped graphene
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Nano Letters
20, 6908 - 6913 (2020).
- D. Sengupta, S. Goswami, R. Banerjee, M.J. Guberman-Pfeffer, A. Patra, A. Dutta, R. Pramanick, S. Narasimhan, N. Pradhan, V. Batista, T. Venkatesan and S. Goswami,
Size-selective Pt siderophores based on redox active azo-aromatic ligands
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Chemical Science
11, 9226 - 9236 (2020).
- Sukanya Ghosh, Nisha Mammen and Shobhana Narasimhan,
Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles,
J. Chem. Phys.
152, 144704 (2020).
- Debdipto Acharya, Kasinath Ojha, Nisha Mammen, Preeti Dagar, Sourav Mondal, Ashok K Ganguli and Shobhana Narasimhan,
Enhanced hydrogen evolution reactivity on Mo2C-Mo2N composites,
Bulletin of Materials Science
(2020).
In Press.
- Shobhana Narasimhan,
A handle on the scandal: data driven approaches to structure prediction,
APL Materials
8, 040903 (2020).
- Pradeep Ramakrishnan, Debdipto Acharya, Priyanka Jain, Kushagra Gahlot, Anu Yadav, Andrea Camellini, Margherita Zavellani-Rossi, Giulio Cerullo, Chandrabhas Narayana, Shobhana Narasimhan and Ranjani Viswanatha,
Harvesting Delayed Fluorescence in Perovskite Nanocrystals using Spin Forbidden Mn d states,
ACS Energy Letters
5, 353 - 359 (2020).
- Manodeep Mondal, Chandan K. Mishra, Rajdeep Banerjee, Shobhana Narasimhan, Ajay K. Sood and Rajesh Ganapathy,
Cooperative Particle Rearrangements Faciliate the Self-organised Growth of Colloidal Crystal Arrays on Strain-relief Patterns,
Science Advances
6, 8418 (2020).
- Nisha Mammen and Shobhana Narasimhan,
Diffusion barriers, growth pathways, and scaling relations for small supported metal clusters,
J. Chem. Phys.
151, 144709 (2019).
- Sukanya Ghosh, Nisha Mammen and Shobhana Narasimhan,
A Descriptor for the Efficacy of Aliovalent Doping of Oxides and Its Application for the Charging of Supported Au Clusters,
J. Phys. Chem. C
123, 19794 - 19805 (2019).
- Cynthia Fourmental, Sourav Mondal, Rajdeep Banerjee, A. Bellec, Y. Garreau, A. Coati, C. Chacon, Y. Girard, J. Lagoute, S. Rousset, M.-L. Boillot, T. Mallah, C. Enachescu, C. Barreteau, Y. Dappe, A. Smogunov, Shobhana Narasimhan and V. Repain,
Importance of Epitaxial Strain at a Spin-Crossover Molecule–Metal Interface,
J Phys Chem Lett
10, 4103 - 4109 (2019).
- Devina Sharma, Gaurav Gautam and Shobhana Narasimhan,
A simple descriptor for binding at charge transfer at blue phosphorene - metal interfaces,
Applied Surface Science
492, 16 - 22 (2019).
- Van Dong Pham, Sukanya Ghosh, F Joucken, M Pelaez-Fernandez, V. Repain, C. Chacon, A. Bellec, Y. Girard, R. Sporken, S. Rousset, Y. J. Dappe, Shobhana Narasimhan and Jerome Lagoute,
Selective Control of molecule charge state on graphene using tip-induced electric field and nitrogen doping,
npj 2D Materials and Applications
3, 5 (2019).
- Nisha Mammen, L Spanu, E C Tyo, B Yang, A Halder, S Seifert, M J Pellin, S Vajda and Shobhana Narasimhan,
Using First Principles Calculations to Interpret XANES Experiments: Extracting the Size Dependence of the (p,T) Phase Diagram of Sub-nanometer Cu Clusters in an O2 Environment,
J Phys Cond Matt
31, 144002 (2019).
- Nisha Mammen and Shobhana Narasimhan,
Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports,
J. Chem. Phys.
149, 174701 (2018).
- Rajasree Das, Saikat Debnath, G. Narsinga Rao, Shobhana Narasimhan and F. C. Chou,
Ferrimagnetic Cluster Formation Due to Oxygen Vacancies in CaFe2O4-\delta,
Physical Review B
98, 144404 (2018).
- J. Das, S. Biswas, K. Ulman, R. Banerjee, G. Gautam, A. K. Kundu, S. Narasimhan and K.S.R. Menon,
Electronic Structure of a Buried 2D Antiferromagnetic Layer: Experimental and Theoretical Investigation of Ag/Cr/Ag(001),
Physical Review B
98, 075137 (2018).
- N. Mammen, L. Spanu, E. Tyo, B. Yang, A. Halder, S. Seifert, M. J. Pellin, S. Vajda and S. Narasimhan,
Reversing Size-Dependent Trends in the Oxidation of Copper Clusters through Support Effects,
European Journal of Inorganic Chemistry
16 - 22 (2018).
- S. Narasimhan,
A Tryst with Density: Walter Kohn and Density Functional Theory,
Resonance
22, 731 - 746 (2017).
- P. Zalake, S. Ghosh, S. Narasimhan and K. G. Thomas,
Descriptor-Based Rational Design of Two-Dimensional Self-Assembled Nanoarchitectures Stabilized by Hydrogen Bonds,
Chemistry of Materials
29, 7170 - 7182 (2017).
- J. Songkhao, Rajdeep Banerjee, Saikat Debnath, S. Narasimhan, N. Wannaprom, P. Vanalabhpatana, N. Seriani, R. Gebauer and P. Thamyongkit,
Structure-property relationship of π-extended boron-dipyrromethene derivatives towards optoelectronic applications,
Dyes and Pigments
142, 558 - 571 (2017).
- G. Mettela, N. Mammen, J. Joardar, S. Narasimhan and G.U. Kulkarni,
Non-FCC rich Au crystallites exhibiting unusual catalytic activity,,
Nano Research
(2017).
- Sananda Biswas and Shobhana Narasimhan,
Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction Pathways,
J. Phys. Chem. C
120, 15230 - 15234 (2016).
- Nisha Mammen, S. de Gironcoli and S. Narasimhan,
Substrate Doping: A Strategy for Increasing the Reactivity of Gold Nanocatalysts by Tuning sp Bands,
J. Chem. Phys.
143, 144307 (2015).
- Rajiv Kumar Chouhan, Kanchan Ulman and S. Narasimhan,
Graphene Oxide as an Optimal Candidate Material for Methane Storage,
J. Chem. Phys.
143, 044704 (2015).
- S. Narasimhan,
Teaching Density Functional Theory Through Experiential Learning,
Proceedings of the XXVI Conference on Computational Physics, CCP2014.
(2015).
In Press.
- P. Campiglio, R. Breitwieser, V. Repain, S. Guitteny, C. Chacon, A. Bellec, J. Lagoute, Y. Girard, S. Rousset, A. Sassella, M. Imam and S. Narasimhan,
Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers,
New Journal of Physics
17, 063022 (2015).
- J. Das, S. Biswas, A. K. Kundu, S. Narasimhan and K. S. R. Menon,
Structure of Cr monolayer on Ag(001): A buried two-dimensional c2x 2 antiferromagnet,
Physical Review B
91, 125435 (2015).
- Kanchan Ulman and Shobhana Narasimhan,
Point Defects in Twisted Bilayer Graphene: A Density Functional Theory Study,
Physical Review B
89, 245429 (2014).
- Kanchan Ulman, Debarati Bhaumik, Brandon C. Wood and Shobhana Narasimhan,
Physical Origins of Weak H2 Binding on Carbon Nanostructures: Insight from Ab Initio Studies of Chemically Functionalized Graphene Nanoribbons,
J. Chem. Phys.
140, 174708 (2014).
- Debosruti Dutta, Brandon C. Wood, Shreyas Y. Bhide, K. Ganapathy Ayappa and Shobhana Narasimhan,
Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study,
J. Phys. Chem. C
118, 7741 - 7750 (2014).
- Kanchan Ulman, Shobhana Narasimhan and Anna Delin,
Tuning Spin Transport Properties and Molecular Magnetoresistance Through Contact Geometry,
J. Chem. Phys.
140, 044716 (2014).
- Madhura Marathe, Alejandra Diaz Ortiz and Shobhana Narasimhan,
Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism,
Physical Review B
88, 245442 (2013).
- Sananda Biswas, Sadanand Deshpande, Derren Dunn and Shobhana Narasimhan,
Tuning Patterning Conditions by Co-adsorption of Gases: Br2 and H2 on Si(001),
J. Chem. Phys.
139, 184713 (2013).
- Kanchan Ulman, Rajesh Sathiyanarayanan, R.K. Pandey, K.V.R.M. Murali and Shobhana Narasimhan,
Dielectric properties of Si3−ξGeξN4 and Si3−ξCξN4: A density functional study,
Journal of Applied Physics
113, 234102 - 234103 (2013).
- Kanchan Ulman, Mighfar Imam, Shobhana Narasimhan, Anders Odell and Anna Delin,
Theoretical Study of Spin Conduction in the Ni/DTE/Ni Nanohybrid,
Nano Hybrids
4, 1 - 20 (2013).
- B. Wood, S. Bhide, D. Dutta, V. Kandagal, A. Pathak, S. Punnathanam, K. G. Ayappa and S. Narasimhan,
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study,
J. Chem. Phys.
137, 054702 - 054703 (2012).
- M. Miao, J. Kurzman, N. Mammen, S. Narasimhan and R. Seshadri,
Trends in the electronic structure of extended gold compounds: Implications for the use of gold in heterogeneous catalysis,
Inorganic Chemistry
51, 7569 - 7578 (2012).
- M. Marathe, J. Lagoute, V. Repain, S. Rousset and S. Narasimhan,
Spin-polarized Surface States on Fe-deposited Au(111) Surface: A Theoretical Study,
Surface Science
606, 950 - 955 (2012).
- S. Mehendale, M. Marathe, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset and S. Narasimhan,
Prediction of Reconstruction in Heteroepitaxial Systems Using the Frenkel-Kontorova Model,
Physical Review B
84, 195458 (2011).
- Anders Odell, Anna Delin, Borje Johansson, Kanchan Ulman, Shobhana Narasimhan, Ivan Rungger and Stefano Sanvito,
Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods,
Physical Review B
84, 165402 (2011).
- A. Delga, J. Lagoute, V. Repain, C. Chacon, Y. Girard, M. Marathe, S. Narasimhan and S. Rousset,
Electronic Properties of Fe Clusters on a Au(111) Surface,
Physical Review B
84, 035416 - 035417 (2011).
- Mighfar Imam and Shobhana Narasimhan,
Magnetism of surface alloys of the type MxN1 À x/Rh(1 1 1),
Journal of Magnetism and Magnetic Materials
323, 1873 - 1881 (2011).
- Nisha Mammen, Shobhana Narasimhan and Stefano de Gironcoli,
Tuning the Morphology of Gold Clusters by Substrate Doping,
JACS
133, 2801 - 2802 (2011).
- Alison Hatt, Brent Melot and Shobhana Narasimhan,
Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation
errors, and magnetism,
Physical Review B
82, 134418 (2010).
- S. Mehendale, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset, M. Marathe and S. Narasimhan,
Ordered Surface Alloy of Bulk-Immiscible Components Stabilized by Magnetism,
Phys. Rev. Lett
105, 056101 (2010).
- G. Prevot, Y. Girard, V. Repain, S. Rousset, A. Coati, Y. Garreau, J. Paul, N. Mammen and S. Narasimhan,
Elastic Displacements and Step Interactions on Metallic Surfaces: GIXD and ab initio study of Au(332),
Physical Review B
81, 075415 (2010).
- P. Ghosh, R. Pushpa, S. de Gironcoli and S. Narasimhan,
Effective coordination number: a simple indicator of activation energies for NO dissociation on Rh(100) surfaces,
Physical Review B
80, 233406 - 233506 (2009).
- M. Marathe, M. Imam and S. Narasimhan,
Mixing and Magnetic Properties of Surface Alloys: The Role of the Substrate,
Applied Surface Science
256, 449 - 454 (2009).
- R. Pushpa, P. Ghosh, S. Narasimhan and S. de Gironcoli,
Effective Coordination as a Predictor of Adsorption Energies: a Model Study of NO on Rh(100) and Rh/MgO(100) Surfaces,
Physical Review B
79, 165406 (2009).
- M. Marathe, M. Imam and S. Narasimhan,
Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001),
Physical Review B
79, 085413 (2009).
- M. Imam, M. Marathe and S. Narasimhan,
Nix Pt1−x /Rh(111): A Stable Surface Alloy with Enhanced Magnetic Moments,
Solid State Communications
149, 559 - 563 (2009).
- M. Imam, M. Marathe and S. Narasimhan,
Competition between elastic and chemical effects in the intermixing of Ag and Co on Rh(111),
J. Chem. Sci.
120, 621 - 626 (2008).
- P. Ghosh, R. Pushpa, S. de Gironcoli and S. Narasimhan,
Interplay between bonding and magnetism in the binding of NO to Rh clusters,
J. Chem. Phys.
128, 194708 (2008).
- R. P ushpa, U.V. Waghmare and S. Narasimhan,
Bond Stiffening in Small Nanoclusters and its Consequences,
Physical Review B
77, 045427 (2008).
- M Upadhyay Kahaly, S. Narasimhan and U.V. Waghmare,
Size dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study,
J. Chem. Phys.
128, 044718 (2008).
- J. Paul and S. Narasimhan,
Effect of coordination on bond properties: A first principles study,
Bulletin of Materials Science
31, 569 - 572 (2008).
- A. Aravindh, + 66 other authors and S. Narasimhan (corresponding author),
Six C1−x O2 alloys: a possible route to stabilize carbon-based silica-like solids,
Solid State Communications
144, 273 - 276 (2007).
- P. Ghosh, S. Narasimhan, S. Jenkins and D.A. King,
Lifting of Ir(100) reconstruction by CO adsorption: an ab initio study,
J. Chem. Phys.
126, 244701 (2007).
- J. Bhattacharjee, S. Narasimhan and U.V. Waghmare,
Distiribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases,
arXiv
06, 12468 (2006).
- R. Pushpa, S. Narasimhan and U.V. Waghmare,
Symmetries, vibrational instabilities and routes to stable structures of clusters of Al, Sn and As,
J. Chem. Phys.
121, 5211 - 5220 (2004).
- S. Narasimhan,
Ab Initio Calculations of Metal Surfaces,
Transactions of the Materials Research Society of Japan
29, 19 - 24 (2004).
- S. Narasimhan,
Stress, Strain and Charge Transfer in the Ag/Pt(111) System: A Test of Continuum Elasticity Theory,
Physical Review B
69, 045425 - 045442 (2004).
- Raghani Pushpa and Shobhana Narasimhan,
Reconstruction of Pt(111) and Domain Patterns on Close Packed Metal Surfaces,
Physical Review B
67, 205418 (2003).
- Raghani Pushpa and Shobhana Narasimhan,
Double Stripe Reconstruction of the Pt(111) Surface,
Bulletin of Materials Science
26, 91 (2003).
- Shobhana Narasimhan and Stefano de Gironcoli,
Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu,
Bulletin of Materials Science
26, 75 (2003).
- Shobhana Narasimhan and Pushpa Raghani,
Honeycombs, Triangles and Bright Stars: Pattern Formation on Metal Surfaces,
Physics at Surfaces and Interfaces, B.N. Dev (ed.), World Scientific, Singapore
3 - 12 (2003).
- Shobhana Narasimhan,
Ab Initio Lattice Dynamics of Ag(110),
Surface Science
496, 331 (2002).
- Raghani Pushpa and Shobhana Narasimhan,
Stars and Stripes: Nanoscale Misfit Dislocation Patterns on Surfaces,
Pure and Applied Chemistry
74, 1663 (2002).
- Shobhana Narasimhan and Stefano de Gironcoli,
Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA,
Physical Review B
65, 64302 (2001).
- Shobhana Narasimhan,
Reversed Anisotropies and Thermal Contraction of FCC(110) surfaces,
Physical Review B
64, 125409 (2001).
- Shobhana Narasimhan,
Ab Initio Calculations on the Anomalous Thermal Behaviour of FCC(110) Surfaces,
Applied Surface Science
182, 293 (2001).
- Shobhana Narasimhan,
Surprises in the Physics of Metal Surfaces,
Journal of the Indian Institute of Science
81, 15 (2001).
- Shobhana Narasimhan,
Phonon Softening and the Anomalous Thermal Expansion of Ag(111),
Surface Science Letters
417, (1998).
- Shobhana Narasimhan and Matthias Scheffler,
A Model for the Thermal Expansion of Ag(111),
Zeitschrift fuer Physikalische Chemie
202, 253 (1997).
- Shobhana Narasimhan and J. W. Davenport,
An ab initio study of polytetrahedral packing: the Al-Mg system,
Physical Review B, Rapid Communications
51, 659 (1995).
- J. W. Davenport, N. Chetty, R. B. Marr, S. Narasimhan, J. E. Pasciak, R. F. Peierls and M. Weinert,
First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys,
The Minerals, Metals, and Materials Society,Warrendale
(1994).
- Shobhana Narasimhan and David Vanderbilt,
Elastic-Stress Domains and the Herringbone Reconstruction on Au(111),
Physical Review Letters
69, 1564 (1992).
- Shobhana Narasimhan and David Vanderbilt,
Anharmonic self energies of phonons in silicon,
Physical Review B, Rapid Communications
43, 4541 (1991).
- Shobhana Narasimhan and David Vanderbilt,
Lifetimes and frequency shifts of phonons in Si,
Phonons
1, 89 (1990).
- David Vanderbilt, S. H. Taole and Shobhana Narasimhan,
Anharmonic Elastic and Phonon Properties of Si,
Physical Review B
40, 5657 (1989).
- Srinivas Krishnagopal, Shobhana Narasimhan and S. H. Patil,
Multipolar Polarizabilities and Rydberg States,
J. Chem. Phys.
83, 5772 (1985).
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