SCIENTIFIC PAPERS
  1. L. G. Gutsev, B. R. Ramachandran, and G. L. Gutsev, “Pathways of Growth of CdSe Nanocrystals from Nucleant  (CdSe)34 Clusters,” Journal of Physical Chemistry C, (2018, 10.1021/acs.jpcc.7b12716)

  2. G. L. Gutsev, K. G. Belay, L. G. Gutsev, B. R. Ramachandran, and P. Jena, “Effect of Hydrogenation on the Structure and Magnetic Properties of an Iron Oxide Cluster,” Physical Chemistry Chemical Physics (2018, DOI: 10.1039/c7cp08224j)

  3. S. Sun, B. R. Ramachandran, and C.D. Wick, “Solid, Liquid, and Interfacial Properties of TiAl Alloys:  Parameterization of a New Modified Embedded Atom Method Model,” Journal of Physics: Condensed Matter 30, 075002 (2018). DOI: 10.1088/1361-648X/aaa52c

  4. X. Zhang, B. Zhang, Y. Mu, S. Shao, C. D. Wick, B. R. Ramachandran, and W. J. Meng, “On failure of ceramic/metal/substrate interfacial regions under shear loading,” Acta Materialia 138, 224-236 (2017). DOI: 10.1016/j.actamat.2017.07.053

  5. G. L Gutsev, K. G Belay, L. G. Gutsev, B. R. Ramachandran, "Geometrical and magnetic structure of iron oxide clusters (FeO)n for n > 10," Computational Materials Science 137, 134-143 (2017). DOI: 10.1016/j.commatsci.2017.05.028

  6. B. R. Ramachandran, S. Sun, C. D. Wick, “Oxidation of iron and iron-chromium surfaces: Preliminary results from computational studies,” in Proceedings of the 4th Annual Conference on Materials Science, Metals, and Manufacturing (M3), pp. 46-52, Global Science and Technology Forum, Singapore, 2017. DOI: 10.5176/2251-1857_M317.20

  7. M. Ferdows, D. Liu, and B. R. Ramachandran, “02-D Magnetohydrodynamics Boundary Layer Flow of Cu-Ag-TiO3-Al2O3-H2O-C2H6O2 Mixtures: Explicit Numerical and Stability Approach,” Journal of Modern Mechanical Engineering and Technology 3, 41-59 (2016).

  8. G. L. Gutsev, B. R. Ramachandran, L. G. Gutsev, and K. V. Bozhenko, “A comparative study of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)n, (n = 1-10),” Physical Chemistry Chemical Physics, 18, 27858-27867 (2016). DOI: 10.1039/c6cp03241a

  9. M. Ferdows, D. Liu, and B. R. Ramachandran, “Boundary Layer Slip and Heat Transfer in Stagnation Point Flow over a Steady Stretching Surface Embedded in a Porous Medium with Heat Sources,” British Journal of Mathematics & Computer Science, 18, BJMCS.28212 (2016). DOI: 10.9734/BJMCS/2016/28212

  10. G. L. Gutsev, K. G Belay, L. G. Gutsev and B. R. Ramachandran, “Structure and Properties of Iron Oxide Clusters: from Fe6 to Fe6O20 and from Fe7 to Fe7O24,” Journal of Computational Chemistry, 37, 2527-2536 (2016). DOI: 10.1002/jcc.24478

  11. S. B. Ranganath, A. S. Hassan, B. R. Ramachandran and Collin D. Wick, “Role of Metal-Lithium Oxide Interfaces in the Extra Lithium Capacity of Metal Oxide Lithium-Ion Battery Anode Materials,” Journal of the Electrochemical Society, 163, A2172-A2178 (2016). DOI: 10.1149/2.0281610jes

  12. S. B. Ranganath, S. Hartman, A. S. Hassan, C. D. Wick, and B. Ramachandran, “Interfaces in Metal, Alloy, and Metal Oxide Anode Materials for Lithium Ion Batteries,” in Proceedings of the 3rd Annual Conference on Materials Science, Metals, and Manufactuding (M3), pp. 83-87, Global Science and Technology Forum, Singapore, 2016. DOI: 10.5176/2251-1857_M316.28.

  13. A. S. Hassan, K. Moyer, B. R. Ramachandran, and C. D. Wick, “Comparison of Storage Mechanisms in RuO2, SnO2, and SnS2 for Lithium-Ion Battery Anode Materials,” Journal of Physical Chemistry C  120, 2036-2046 (2016). DOI: 10.1021/acs.jpcc.5b09078

  14. G. L. Gutsev, K. G. Belay, C. A. Weatherford, B. R. Ramachandran, L. G. Gutsev, and P. Jana,  “Structure and magnetic properties of polyfluoride Fn clusters (n = 3-29),” Journal of Physical Chemistry A 119, 6483-6492 (2015). DOI: 10.1021/acs.jpca.5b02431

  15. G. L. Gutsev, C. A. Weatherford, B. R. Ramachandran, L. G. Gutsev, W.-J. Zheng, O. C. Thomas, and K. H. Bowen, “Photoelectron spectra and structure of the Mnn  anions (n = 2 – 16),” Journal of Chemical Physics 143, 044306 (2015). DOI: 10.1063/1.4926943

  16. L.G. Gutsev, N. S. Dalal, B. Ramu Ramachandran, C. A. Weatherford, and G. L. Gutsev, “Spectral signatures of (CdSe)16 isomers,” Chemical Physics Letters 636, 121-128 (2015). DOI: 10.1016/j.cplett.2015.07.024

  17. A. S. Hassan, A. Navulla, L. Meda, B. R. Ramachandran, and C. D. Wick, "Molecular Mechanisms for the Lithiation of Ruthenium Oxide (RuO2) Nanoplates as Lithium-Ion Battery Anode Materials: An Experimentally Motivated Computational Study," Journal of Physical Chemistry C, 119, 9705-9713 (2015). DOI: 10.1021/jp5123536

  18. G. L Gutsev, L. E Johnson, K. G. Belay, C. A. Weatherford, L. L. Gutsev; B. R. Ramachandran, “Structure and magnetic properties of FenGd clusters,” European Journal of Physics D 68, 81 (9 pages) (2014). DOI: 10.1140/epjd/e2014-40830-3

  19. G. L Gutsev, L. E Johnson, K. G. Belay, C. A. Weatherford, L. L. Gutsev; B. R. Ramachandran, “Structure and magnetic properties of Fe12X clusters,” Chemical Physics 430, 62-68 (2014). DOI: 10.1016/j.chemphys.2013.12.014

  20. B. R. Ramachandran, S. Waithe, and L. M. Pratt “Correction to: Rearrangement reactions of lithiated oxiranes,” Journal of Organic Chemistry 79, 471-471 (2014). DOI: 10.1021/jo4026397

  21. L. M. Pratt, B. K. Mai, and B. R. Ramachandran, “Correction to: Carbenoid Alkene Insertion Reactions of Oxiranyllithiums” Journal of Organic Chemistry 79, 472-472 (2014). DOI: 10.1021/jo4026572

  22. B. R. Ramachandran, S. Waithe, and L. M. Pratt “Rearrangement reactions of lithiated oxiranes,” Journal of Organic Chemistry 78, 10776-10783 (2013). DOI: 10.1021/jo401763v.

  23. G. L. Gutsev, C. A. Weatherford, K. G. Belay, B. R. Ramachandran, “An all-electron density functional theory study on the structure and properties of the neutral and singly charged M12 and M13 clusters: M=Sc–Zn,”Journal of Chemical Physics 138, 164303 (2013). DOI: 10.1063/1.4799917.

  24. G. L. Gutsev, C. A. Weatherford, P. Jena, B. R. Ramachandran, “Competition between surface chemisorption and cage formation in Fe12O12 clusters,” Chemical Physics Letters 556, 211-216 (2013). DOI: 10.1016/j.cplett.2012.11.054.

  25. B. R. Ramachandran, S. D. Baker, G. Suravajhula, and P. Derosa, “Selective complexation of alkali metal ions using crown ethers derived from calix[4]arenes: A computational investigation of the structural and energetic factors,” Journal of Inclusion Phenomena and Macrocyclic Chemistry 75, 15-195 (2013). DOI: 10.1007/s10847-012-0160-6.

  26. L. M. Pratt, B. K. Mai, and B. R. Ramachandran, “Carbenoid Alkene Insertion Reactions of Oxiranyllithiums” Journal of Organic Chemistry 77, 8605-8614 (2012). DOI: 10.1021/jo301550y.

  27. G. L. Gutsev, C. A. Weatherford, P. Jena, E. Johnson, B. R. Ramachandran, “Structure and Properties of Fen, Fen-, and Fen+ Clusters, n = 7 – 20” Journal of Physical Chemistry A 116, 10218-10228 (2012). DOI: 10.1021/jp300403p.

  28. G. L. Gutsev, C. A. Weatherford, P. Jenna, E. Johnson, and B. R. Ramachandran, “Erratum: Structural Patterns in Carbon Chemisorption on an Icosahedral Iron Cluster,” Journal of Physical Chemistry C 116, 7050-7061 (2012). DOI: 10.1021/jp300403p.

  29. B. Ramachandran and L. M. Pratt, “Computational perspectives on organolithium carbenoids,” in Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends, Chapter 13, pp. 471-510, Eds. J. Leszczynski, M. K. Shukla, and H. de Rode, Springer, Dordrecht, 2012.

  30. G. L. Gutsev, C. A. Weatherford, P. Jenna, E. Johnson, and B. R. Ramachandran, “Structural Patterns in Carbon Chemisorption on an Icosahedral 2 Iron Cluster,” Journal of Physical Chemistry C 116, 7050-7061 (2012). DOI: 10.1021/jp300403p.  PDF.

  31. B. Ramachandran, Purnima Kharidehal, Lawrence M. Pratt, Stewart Voit, Fabian N. Okeke, and Monique Ewan, “Computational Strategies for Reactions of Aggregated and Solvated Organolithium Carbenoids, Journal of Physical Chemistry A  114, 8423-8433 (2010). DOI: 10.1021/jp104246k. PDF.

  32. L. M. Pratt, T. Phuong, N. V. Nguỹên, and B. Ramachandran, “Halomethyllithium carbenoid cyclopropanation reactions: A computational study of the effects of solvation and aggregation,” Bulletin of the Chemical Society of Japan 82, 1107-1125 (2009).DOI: 10.1246/bcsj.82.1107 PDF.

  33. J. D. Nelson, J. Carpenter, S. A. Napper, and B. Ramachandran, “Innovative Administration Supports Innovative Education,” Proceedings of the 38th ASEE/IEEE Frontiers in Education (FIE) Conference, Saratoga Springs, NY; October 22-25, art. no. 4720387, pp. T2G3-T2G8 (2008). DOI: 10.1109/FIE.2008.4720387 PDF.

  34. M. M. Ghouri, S. Singh, and B. Ramachandran, "Scaled density functional theory correlation functionals,"Journal of Physical Chemistry A (Robert E. Wyatt Festschrift) 111, 10390-10399 (2007). DOI: 10.1021/jp0728353. PDF.

  35. L. Pasumansky, C. J. Collins, L. M. Pratt, N.V. Nguỹên, B. Ramachandran, and B. Singaram, "Solvent and temperature effects on the reduction and amination reactions of electrophiles by lithium dialkylaminoborohydrides, DOI: 10.1021/jo062154o   PDF.

  36. B. Ramachandran, "Scaling dynamical correlation energy from Density Functional Theory correlation functions," Journal of Physical Chemistry A (Donald G. Truhlar Festschrift) 110, 396-403 (2006). DOI: 10.1021/jp050584x. PDF.

  37. L. M. Pratt and B. Ramachandran, "A Computational Study of Oxiranyllithium," Journal of Organic Chemistry 70, 7238-7242 (2005). DOI: 10.1021/jo050887n PDF.

  38. H. F. Ji, Y. Zhang, V. V. Purushotham, S. Kondu, B. Ramachandran, T. Thundat, and D. T. Haynie,  "1,6-Hexanedithiol monolayer as a receptor for specific recognition of alkylmercury," The Analyst, 130,1577-1579 (2005). DOI: 10.1039/b513144hPDF.

  39. L. Pratt, N.V. Nguyen, and B. Ramachandran, "Computational strategies for evaluating barrier heights for gas phase reactions of lithium enolates," Journal of Organic Chemistry 70, 4279-4283 (2005) . DOI: 10.1021/jo0503409. PDF.

  40. T. Xie, J. M. Bowman, J. W. Duff, M. Braunstein, and B. Ramachandran, "Quantum and quasiclassical studies of the O(3P) + HCl --> OH + Cl(2P) reaction using benchmark potential surfaces," Journal of Chemical Physics 122, 014301 (2005). PDF.

  41. T. Xie, J. M. Bowman, K. A. Peterson, and B. Ramachandran, "Quantum Calculations of the Rate Constants for the O(3P) + HCl Reaction on new Ab Initio 3A" and 3A' Surfaces," Journal of Chemical Physics 119, 9601-9608 (2003). PDF
  42.  
  43. B. Ramachandran and K. A. Peterson,  "Potential Energy Surfaces for the 3A" and 3A' Electronic States of the O(3P) + HCl System," Journal of Chemical Physics 119, 9590-9600 (2003). PDF
  44.  
  45. B. Ramachandran, N. Vegesna, and K. A. Peterson, "Effect of Eletron Correlation and Scalar Relativistic Corrections on the Thermochemical and Spectroscopic Properties of HOF," Journal of Physical Chemistry A 107, 7938-7944 (2003). PDF

  46. L. M. Pratt, B. Ramachandran, J. D. Xidos, C. J. Cramer, and D. G. Truhlar, "Structures and Aggregation States of Fluoromethyllithium and Chloromethyllithium Carbenoids in the Gas Phase and in Ethereal Solvent," Journal of Organic Chemistry 67, 7607-7612 (2002). PDF

  47. S. Skokov, S. Zou, J. M. Bowman, T. C. Allison, D. G. Truhlar, Y. Lin, B. Ramachandran, B. C. Garrett, and B. J. Lynch, "Thermal and state-selected rate coefficients for the O(3P) + HCl reaction and new calculations for the barrier height and width," Journal of Physical Chemistry A (Aron Kupperman Festschrift) 105 2298-2307 (2001) PDF

  48. Y. Lin, B. Ramachandran, K. Nobusada, and H. Nakamura, "Quantum-classical correspondence in the O(3P) + HCl and Cl(2P) + OH reactions for total angular momentum J = 0," Journal of Chemical Physics 114, 1549-1558 (2001). PDF

  49. B. Ramachandran, N. Balakrishnan, and A. Dalgarno, "Vibrational-rotational distributions of NO formed from N + O2 reactive collisions," Chemical Physics Letters 332, 562-568 (2000). PDF

  50. K. Nobusada, H. Nakamura, Y. Lin, and B. Ramachandran, "Quantum reaction dynamics of O(3P) + HCl on a new ab initio potential energy surface," Journal of Chemical Physics 113, 1018-1026 (2000). PDF.
  51.  
  52. B. Ramachandran, "Energy disposal in the O(3P) + HCl reaction: Classical dynamics and comparison to experiment ," Journal of Chemical Physics 112, 3680-3688 (2000). PDF

  53. B. Ramachandran, E.A. Schrader III,  J. Senekowitsch, and R. E. Wyatt, "Dynamics of the O(3P) + HCl reaction on the 3A'' electronic state:  A new ab initio potential energy surface, quasi-classical trajectory study, and comparison to experiment ," Journal of Chemical Physics 111, 3862-3873 (1999).  PDF

  54. H. Zhang, B. Ramachandran,  J. Senekowitsch, and R.E. Wyatt, “Determination of the spectroscopic constants and anharmonic forcefields for HOCl and DOCl using Scaled External Correlation,” Journal of Molecular Structure (Theochem) 487, 75 (1999).

  55. T.C. Allison, B. Ramachandran,  J. Senekowitsch, D. G. Truhlar, and R. E. Wyatt, "Variational Transition State Theory Calculations of Thermal Rate Coefficients for the O(3P) + HCl Reaction," Journal of Molecular Structure (Theochem) 454, 307 (1998). PDF

  56. B. Ramachandran, J. Senekowitsch and R.E. Wyatt, "A quasiclassical trajectory study of the reaction O(3P) + HCl (v=2, j=1,6,9) --> OH (v',j') + Cl(2P) on a new potential surface," Chemical Physics Letters 270, 387 (1997). 

  57. B. Ramachandran, J. Senekowitsch and R.E. Wyatt, "A new potential surface for the reaction O(3P) + HCl (X 1S+) --> OH (X 2P) + Cl (2P)," J.Mol. Struct. (Theochem) 388, 57 (1996). 

  58. B. Ramachandran, "Examining the shapes of atomic orbitals using Mathcad," J. Chem. Educ. 72, 1082 (1995).

  59. B. Ramachandran, X. Wu and R.E. Wyatt, "A single arrangement variational method for quantum mechanical reactive scattering," in Toward Teraflop Computing and Other Grand Challenge Applications, Eds. R. Kalia and P. Vashishta, Nova Science, Commack, NY (1995). PDF
  60.  
  61. B. Ramachandran and P.C. Kong, "Three dimensional graphical visualization of one-electron atomic orbitals," J. Chem. Educ. 72, 406 (1995).
  62.   
  63. B. Ramachandran, "MOBY Molecular Modeling on the PC, Version 1.5," software review, J. Chem. Educ. 71, A228 (1994).
  64.  
  65. X. Wu, B. Ramachandran and R.E. Wyatt, "A single arrangement variational method for reactive scattering: total and state-resolved reaction probabilities," Journal of Chemical Physics 101, 9395 (1994).
  66.  
  67. X. Wu, B. Ramachandran and R.E. Wyatt, "A single arrangement variational method for total reaction probabilities," Chemical Physics Letters 214, 118 (1993).
  68.  
  69. B. Ramachandran and K. G. Kay, "The influence of classical resonances on quantum energy levels," Journal of Chemical Physics 99, 3659 (1993).
  70.    
  71. B. Ramachandran, M. D'Mello and R. E. Wyatt, "The Newton Variational Functional for the Log-Derivative Matrix: Use of the Reference Energy Green's Function in an Exchange Problem," Journal of Chemical Physics 93, 8110, (1990).

  72. B. Ramachandran and K. G. Kay, "Semiclassical Expectation Values by Adiabatic Switching: Trapping and Tunneling in the Chaotic Regime," Phys. Rev. A 41, 1757, (1990).

  73. B. Ramachandran and R. E. Wyatt, "The Schwinger and Newton Variational Methods for the Log-Derivative Matrix," Journal of Chemical Physics 91, 1096, (1989).

  74. B. Ramachandran and R. E. Wyatt, "How Variational Principles in Scattering Theory Work," in Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, NATO ASI Series, Ed. A. Lagana (Kluwer Academic Publishers, Holland, 1989).

  75. B. Ramachandran, T. G. Wei and R. E. Wyatt, "The Role of Basis Set Expansions in the Relative Performanaces of the Schwinger and Newton Variational Principles," Chemical Physics Letters 151, 540 (1988).

  76. B. Ramachandran, T. G. Wei and R. E. Wyatt, "The Relative Performances of the Kohn, Schwinger and Newton Variational Principles in Scattering Theory," Journal of Chemical Physics 89, 6785 (1988).

  77. K. G. Kay and B. Ramachandran, "Classical and Quantum Pseudoergodic Regions of the Henon-Heiles System," Journal of Chemical Physics 88, 5688 (1988).

  78. B. Ramachandran and K. G. Kay, "Local Ergodicity as a Probe for Chaos in Quantum Systems: Application to the Henon- Heiles System," Journal of Chemical Physics 86, 4628 (1987).
  79.   
  80. B. Ramachandran and K. G. Kay, "Semiclassical Ergodic Properties of the Henon-Heiles System," Journal of Chemical Physics 83, 6316 (1985).