Publication in Referred Journals:

  1. Description of Methylene Amidogene Radical and Its Anion with an Economical Treatment of Correlation Effects Using Density Functional Theory Orbitals: Rajat K Chaudhuri and Sudip Chattopadhyay, J. Phys. Chem. A (accepted).
  2. Taming the Excited States of Butadiene, Hexatriene and Octatetraene using State Specific Multireference Perturbation Theory with Density Functional Theory Orbitals, Shovan Manna, Rajat K Chaudhuri, and Sudip Chattopadhyay, J. Chem. Phys., 152, 244105 (2020);
  3. A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation, Shovan Manna, Suvonil Sinha Ray, Sudip Chattopadhyay, and Rajat Chaudhuri, J. Chem. Phys., 151, 064114 (2019).
  4. Fock-space multireference coupled cluster calculations of Auger energies of noble gas elements using relativistic spinors, Rajat K Chaudhuri and Sudip Chattopadhyay, J. Chem. Phys., 151, 074114 (2019).
  5. Multireference perturbation theory with improved virtual orbitals for radicals: More degeneracies, more problems, Suvonil Sinha Ray, Shovan Manna, Anirban Ghosh, Rajat K Chaudhuri, and Sudip Chattopadhyay, Int. J. Quantum Chem., 119, e25576 (2019).
  6. Equation of motion approach for describing allowed transitions in Ne and Al3+ under classical and quantum plasmas;Supriya K. Chaudhuri, Prasanta K Mukherjee, Rajat K Chaudhuri and Sudip Chattopadhyay, Physics of Plasmas, Physics of Plasmas, 25, 042705 (2018).
  7. Combined complete active space con guration interaction and perturbation theory applied to conformational energy prototypes: Rotation and inversion barriers, Suvonil Sinha Ray, Uttam Sinha Mahapatra, Rajat K Chaudhuri and Sudip Chattopadhyaya Computational and Theoretical Chemistry,1120, 56 (2017).
  8. A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds, Suvonil Sinha Ray,Anirban Ghosh, Anindita Shit, Rajat K Chaudhuri and Sudip Chattopadhyaya, Physical Chemistry Chemical Physics (PCCP),19, 22282 (2017)
  9. A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene's voids: Supriya K Chaudhuri, Rajat K Chaudhuri, Prasanta K Mukherje and Sudip Chattopadhyay, J. Chem. Phys. 147 , 034111 (2017).
  10. Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree: Suvonil Sihna Roy, Shovan Mannan, Rajat K. Chaudhuri and Sudip Chattopadhyay, Mol. Phys. 115,2789 (2017).
  11. Four Component Relativistic State-Specific Multireference Perturbation Theory with a Simplified Treatment of Static Correlation, Anirban Ghosh, Suvonil Sinha Roy, Rajat K Chaudhuri and Sudip Chattopadhyay, J. Phys. Chem. 121,1487 (2017)
  12. Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure, Suvonil Sinha Roy, Pradipta Ghosh, Rajat K Chaudhuri and Sudip Chattopadhyay, J. Chem. Phys. 146, 064111 (2017).
  13. Viewing the ground and excited electronic structures of Platinum and its ion through the window of relativistic coupled cluster method; Suvonil Sinha Ray, Rajat K. Chaudhuri, and Sudip Chattopadhyay, J. Chem. Phys. 146, 011102 (2017).
  14. Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces; Anirban Ghosh, Rajat K Chaudhuri and Sudip Chattopadhyay, J. Chem. Phys. 145, 124303 (2016).
  15. Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory; Suvonil Sinha Ray, Anirban Ghosh, and Sudip Chattopadhyay and Rajat K. Chaudhuri, J. Phys. Chem. A 120, 5897 (2016),
  16. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation; Anirban Ghosh, Rajat K Chaudhuri, Sudip Chattopadhyay Rajat K Chaudhuri and Uttam Sinha Mahapatra, J. Comp. Chem. 36 , 1954 (2015).
  17. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2 and N2, Sudip Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha Mahapatra, J. Comp. Chem. 36, 907 (2015).
  18. Profiling the binding motif between Be and Mg in the ground state via a single-reference coupled cluster method, Uttam Sinha Mahapatra, Debi Banerjee, Rajat K Chaudhuric and Sudip Chattopadhyay, Mol. Phys. 113, 1387 (2015).
  19. Revisiting the cis-effect in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods, Debi Bannerjee, Anirban Ghosh, Sudip Chattopdhyay, P. Ghosh and R. K. Chaudhuri, Mol. Phys. 112, 3206 (2014).
  20. Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculation; Uttam Sinha Mahapatra, Sudip Chattopadhyay and Rajat K Chaudhuri, Mol. Phys. 112, 2720 (2014).
  21. Reappraisal of Nuclear Quadrupole Moments of Atomic Halogens via Relativistic Coupled Cluster Linear Response Theory for the Ionization Process, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra, J. Phys. Chem. A 117, 12616 (2013).
  22. Taming the Electronic Structure of Lead and Eka-lead (E114) by the Relativistic Coupled-cluster Method: Rajat K Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra, J. Phys. Chem. A 117, 8555 (2013).
  23. Theoretical studies of the ground and excited state structures of stilbene; Rajat K Chaudhuri, Karl F. Freed, Sudip Chattopadhyay and Uttam Sinha Mahapatra, J. Phys. Chem. A, 117, 9424 (2013).
  24. Spectral lines behavior of Be I and Na I isoelectronic sequence in Debye plasma environment: Rajat K Chaudhuri, Sudip Chattopdahyay and Uttam Sinha Mahapatra, Physics of Plasmas 19, 082701 (2012).
  25. Theoretical aids in screening candidates for atomic clocks: Illustration for Yb II: Rajat K. Chaudhuri, K. F. Freed, Sudip Chattopadhyay and Uttam Sinha Mahapatra, Euro. Phys. Lett. 98, 23002 (2012).
  26. Application of relativistic Fock-space coupled-cluster theory to study Li and Li-like ions in plasma: Madhulita Das, Madhusmita Das, Rajat K. Chaudhuri, Sudip Chattopadhyay, Phys. Rev. A 85, 042506 (2012).
  27. State specific complete active space multireference Moller-Plesset perturbation approach for multireference situations: Illustrating the bond breaking in hydrogen halides; Uttam Sinha Mahapatra, Sudip Chattopadhyay, Rajat K Chaudhuri, Theoretical Chemistry Accounts 131,1213 (2012).
  28. Fock space multireference coupled cluster calculations of the hyperfine structure of iso-electronic 33 S- and 35,37 Cl, Madhulita Das, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra, Phys. Rev. A <84>, 042512 (2012).
  29. State specific multireference Moller-Plesset perturbation theory: A few applications to ground, excited and ionized states: Sudip Chattopadhyay, Uttam Sinha Mahapatra; Rajat K. Chaudhuri, Chem. Phys. 401, 15 (2012).
  30. Application of an efficient multireference approach to free-base porphin and metalloporphyrins: ground, excited, and positive ion states: Rajat K Chaudhuri, Karl F. Freed, Sudip Chattopadhyay and Uttam Sinha Mahapatra, J. Chem. Phys. 135,084118 (2011).
  31. Ab initio multireference investigation on disjoint diradicals: Singlet versus triplet ground state: Sudip Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha Mahapatra, Chem. Phys. Chem. 122791 (2011).
  32. Application of relativistic coupled cluster linear response theory to helium like ions embedded in plasma environment: Madhulita Das, Rajat K Chaudhuri, Sudip Chattopadhyay, Uttam Sinha Mahapatra, P K Mukherjee, J. Phys. B 44, 165701 (2011).
  33. A preliminary prediction of electronic structure of organic radicaloid anions via an efficient and economic multireference gradient approach; Sudip Chattopadhyay, Rajat K Chaudhuri and Karl F Freed, Physical Chemistry Chemical Physics (PCCP), 13,7514 (2011).
  34. Determination of the ground and excited state properties of Indium atom using the valence universal multi-reference coupled cluster theory: Madhulita Das, Rajat K Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra, J. Phys. B , 44, 065003 (2011).
  35. Determination of molecular hyperfine-structure constant using the second-order relativistic many-body perturbation theory: Malaya K. Nayak and Rajat K. Chaudhuri, Phys. Rev. A 83,022504 (2011).
  36. Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method" Sudip Chattopadhyay, Rajat K. Chaudhuri, and Karl F Freed, J. Phys. Chem A, 115, 3665 (2011).
  37. Second-order state-specific multireference Moller–Plesset perturbation theory (SS-MRMPPT): Application to energy surfaces of diimide, ethylene, butadiene and cyclobutadienel, Utta, Sinha Mahapatra, Sudip Chattopadhyay, and Rajat K Chaudhuri, J. Comput. Chem. 32 , 325 (2011).
  38. Studies on m-benzyne and phenol via improved virtual orbital complete active space configuration interaction (IVO-CASCI) analytical gradient method, Sudip Chattopadhyay, Rajat K Chaudhuri, and Uttam Sinha Mahapatra, Chem. Phys. Lett. 491, 102 (2010).
  39. Study of equilibrium geometries of diradicaloid systems via state specific multireference Moller-Plesset perturbation theory(SS-MRMPPT): Sudip Chattopadhyay, Uttam Sinha Mahapatra, and Rajat K Chaudhuri, Chem. Phys. Letts. 488 229 (2010).
  40. Study of the ground state dissociation of diatomic molecular systems using state-specific multireference perturbation theory: A Brillouin-Wigner scheme Uttam Sinha Mahapatra, Sudip Chattopadhyay and Rajat K Chaudhuri, J. Chem. Theory and Computation 6 662 (2010).
  41. Second-order state speci c multireference Mller-Plesset perturbation theory (SS-MRMPPT) applied to geometry optimization: Uttam Sinha Mahapatra, Sudip Chattopadhyay and Rajat K Chaudhuri, J. Phys. Chem. A 114, 3668 (2010).
  42. Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method:Rajat K Chaudhuri, Sudip Chattopadhyay, Uttam Sinha Mahapatra, and Karl Freed, J. Chem. Phys. 1320, 34105 (2010).
  43. Investigation of low-lying states of oxygen molecule via second order multireference perturbation theory: A state-specific approach Sudip Chattopadhyay, Uttam Sinha Mahapatra, and Rajat K Chaudhuri J. Phys. Chem. A 113, 5972 (2009).
  44. Application of state-specific multi-reference Moller-Plesset perturbation theory to non- singlet states; U. Sinha Mahapatra, S. Chattopadhyay, R. K. Chaudhuri, J. Chem. Phys.130, 014101 (2009).
  45. Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems; Sudip Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha Mahapatra, J. Chem. Phys. 129,244108 (2008).
  46. IVO-MRMP study of the ground and excited electronic states of protonated acetylene, C2H3+; Rajat K. Chaudhuri and Karl F. Freed, J. Chem. Phys. 129, 054308 (2008).
  47. Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital (IVO) multi-reference approach; Rajat K Chaudhuri, Karl F. Freed, Jeff R. Hammond, Sudip Chattopadhyay and Uttam Sinha Mahapatra, J. Chem. Phys. 129, 064101 (2008).
  48. Atomic electric-dipole moments from Higgs-boson-mediated interactions, B.K. Sahoo, B.P. Das, Rajat K. Chaudhuri, Debashis Mukherjee and E. P. Venugopal, Phys. Rev. A. (Rapid Commun.), 78,010501 (2008).
  49. Calculation of the electron-nucleus scalar-pseudoscalar interaction constant Ws for YbF and BaF molecules: A perturbative approach, Malaya K. Nayak and Rajat K. Chaudhuri, Phys. Rev. A, 78,012506 (2008).
  50. Molecular applications of state-specific multi-reference perturbation theory to HF, H2O, H2S, C2, and N2 molecules, U. S. Mahapatra, Sudip Chattopadhyay, and Rajat K Chaudhuri, J. Chem. Phys. 129, 024108 (2008).
  51. Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Moller-Plesset (MRMP) perturbation theory; Rajat K Chaudhuri, K. F. Freed, Sudip Chattopadhyay, and U. S. Mahapatra, J. Chem. Phys. 128, 144304 (2008).
  52. Theoretical study on the electronic states of formyl carbene (HC.CHO) and triplet ketene (H2CCO) and the ultraviolet absorption spectra attributable to these molecules; Rajat K Chaudhuri and S. L. N. G. Krishnamachari, J. Phys. Chem. A 112, 4399 (2008).
  53. Theoretical estimation of lifetimes of the lowest metastable states in Sc III and Y III, B. K. Sahoo, H. S. Nataraj, B. P. Das, Rajat K Chaudhuri and D. Mukherjee, J. Phys. B, 41, 055702 (2008).
  54. Relativistic unitary coupled cluster theory and applications; C. Sur, Rajat K Chaudhuri, B. K. Sahoo, B. P. Das, and D. Mukherjee, J. Phys. B, 41, 065001 (2008).
  55. Theoretical spectroscopic studies of the atomic transitions and lifetimes of low-lying states in Ti IV; Subhasish Mondal, Gopal Dixit, B. K. Sahoo, Rajat K Chaudhuri and Sonjoy Mazumder, J. Phys. B 41, 055701 (2008).
  56. Ab initio relativistic many-body calculation of hyperfine splittings of 113Cd+: Gopal Dixit, H. S. Nataraj, B. K. Sahoo, Rajat K. Chaudhuri, and Sonjoy Majumder, Phys. Rev. A, 77, 012718 (2008).
  57. Relativistic calculations of the lifetimes and hyperfine structure constants in 67Zn+; Gopal Dixit, H. S. Nataraj, B. K. Sahoo, Rajat K. Chaudhuri, and Sonjoy Majumder, J. Phys. B, 41, 025001 (2008).
  58. Core polarization in coupled-cluster theory induced by a parity and time-reversal violating interaction; K.V.P. Latha, Dilip, Rajat K. Chaudhuri, B.P. Das, D. Mukherjee, J. Phys.B ,41, 035005 (2008).
  59. Electric quadrupole moment of the 5d2D3/2 state in 171Yb+ : A relativistic coupled-cluster analysis; K.V.P. Latha, C. Sur, Rajat K. Chaudhuri, B.P. Das, D. Mukherjee, Phys. Rev. A. 76, 062508 (2007).
  60. Branching ratios of radiative transitions in O VI; Chiranjib Sur and Rajat K Chaudhuri, J. Phys. B 40 4307 (2007).
  61. Investigations of Ra+ properties to test possibilities for new optical-frequency standards; B.K. Sahoo, B.P. Das, R.K. Chaudhuri, Debashis Mukherjee, R. Timmermans and K. Jungmann, Phys. Rev. A 76040504 (2007).
  62. Ab initio calculations of forbidden transition amplitudes and lifetimes of the low-lying states in V4+, Gopal Dixit, Bijaya K. Sahoo, Rajat K. Chaudhuri, Sonjoy Majumder, Phys. Rev. A, 76, 042505 (2007).
  63. Relativistic unitary coupled-cluster study of electric quadrupole moment and magnetic dipole hyperfine constants of 199Hg+: Chiranjb Sur and Rajat K. Chaudhuri Phys. Rev. A, 76, 032503 (2007).
  64. Theoretical studies of the atomic transitions in boron-like ions Mg VIII, Si X and S XII: H. S. Nataraj, B. K. Sahoo, B. P. Das, Rajat K Chaudhuri and Debashis Mukherjee, J. Phys. B. 40,3153 (2007)
  65. Relativistic multireference Fock-space coupled-cluster calculation of the forbidden 6s2 1 S0 --6s5d 3D1 magnetic-dipole transition in ytterbium: Chiranjib Sur and Rajat K. Chaudhuri, Phys. Rev. A 76, 012509 (2007).
  66. Accurate Estimations of Circumstellar and Interstellar Lines of Quadruply Ionized Vanadium Using the Coupled Cluster Approach: G. Dixit, B. K. Sahoo, P. C. Deshmukh, R. K. Chaudhuri, and S. Majumder; Astrophys. J. (suppliment series) 172, 645 (2007).
  67. Effects of partial triple excitations in atomic coupled cluster calculations; C. Sur and R. K. Chaudhuri; Chem. Phys. lett. 442, 150 (2007).
  68. Theoretical study on the ground and excited states of dicayanocarbene (C3N2) and its isomers: A low temperature matrix emission spectrum attributable to 3-cyano-2H-azirenylidene, R. K. Chaudhuri and S. N. L. G. Krishnamacahri, J. Phys. Chem. A 111, 4849 (2007).
  69. Enhanced role of electron correlation in the hyperfine interactions in 2D5/2 states in alkaline-earth-metal ions; B.K. Sahoo, C. Sur, T. Beier, B.P. Das, R.K. Chaudhuri, Debashis Mukherjee, Phys. Rev. A, 75, 042504 (2007).
  70. Ab-initio calculation of the Electron-Nucleus Scalar-Pseudoscalar interaction constant Ws in heavy polar molecules, Malaya K. Nayak, Rajat K. Chaudhuri and B. P. Das; Phys. Rev. A 75,022510 (2007).
  71. Geometry optimization using improved virtual orbitals: A complete active space numerical gradient approach: Rajat K Chaudhuri and Karl F. Freed, J. Chem. Phys. 126, 114103 (2007).
  72. Theoretical studies of the 6s2S1/2 to 5d 2D3/2 parity-non-conserving transition amplitude in Ba+ and associated properties; B.K. Sahoo, B.P. Das, R.K. Chaudhuri, D. Mukherjee, Phys. Rev. A. 75, 032507 (2007).
  73. Relativistic coupled-cluster calculations of parity nonconservation in Ba+ by the sum-over-states approach; G. Gopakumar, B. P. Das, R. K. Chaudhuri, D. Mukherjee, K. Hirao, J. Chem. Phys. 126, 014301 (2007).
  74. Many-Body Effects in Hyperfine Interactions in 205Pb+; Sonjoy Majumder, Bijaya K. Sahoo, Rajat K. Chaudhuri, B.P. Das and Debashis Mukherjee; Euro. Phys. J. D 41, 441 (2007).
  75. Lifetime of the metastable 2D3/2,5/2 states in Ca+, Sr+ and Ba+; Bijaya K. Sahoo, Md. R. Islam, B.P. Das, Rajat K. Chaudhuri, D. Mukherjee, Phys. Rev. A. 74,062504 (2006).
  76. Electric quadrupole moments of the D states of alkaline earth ions: Chiranjib Sur, K. V. P. Latha, Bijaya K Sahoo, Rajat K. Chaudhuri, B. P. Das and Debashis Mukherjee, Phys. Rev. Letts. 96,193001,(2006).
  77. Relativistic Coupled-Cluster Theory of Atomic Parity Nonconservation: Bijaya K Sahoo, Rajat K. Chaudhuri, B. P. Das and Debashis Mukherjee, Phys. Rev. Letts. 96, 163003 (2006)
  78. Ab-initio calculation of P,T-odd interaction constant in BaF: a restricted active space configuration interaction approach; Malaya K. Nayak and Rajat K. Chaudhuri; J. Phys. B., 39, 1231 (2006).
  79. Ab-initio calculation of P,T-odd effects in YbF molecule; Malaya K Nayak and Rajat K. Chaudhuri; Chem. Phys. Letts. 419, 191 (2006).
  80. Electric dipole transition amplitudes for 207Pb+: B. K. Sahoo, Sonjoy Majumder, Holger Merlitz, Rajat K Chaudhuri, B. P. Das, and Debashis Mukherjee; J. Phys. B., 39, 355 (2006)
  81. Electron Correlation Effects in Hyperfine Interactions in 45Sc and 89Y: Bijaya Kumar Sahoo, Thomas Beier, B. P. Das, Rajat K Chaudhuri and Debashis Mukherjee; J. Phys. B., 38, 4379 (2005).
  82. Relativistic coupled cluster method: Excitation and ionization energies of Sr and Yb atom: Malaya K. Nayak and Rajat K. Chaudhuri Euro. Phys. J. 37, 171 (2006).
  83. Relativistic calculations of nuclear magnetic dipole and electric quadrupole hyperfine constants of Al atom: Coupled cluster approach: Chiranjib Sur, Rajat K. Chaudhuri, B.P. Das and Debashsih Mukherjee; J. Phys. B. 38,4185 (2005).
  84. Application of relativistic coupled-cluster theory to heavy atomic systems with strongly interacting configurations: Hyperfine interactions in 207Pb+; Bijaya K. Sahoo, Rajat K. Chaudhuri, B.P. Das, Holger Merlitz and Debashis Mukherjee: Phys. Rev. A 72, 032507 (2005).
  85. Quadratic Pade Approximation and the Intruder State Problem: Trilisa Perrine, Rajat K Chaudhuri and Karl F. Freed, Int. J. Quantum Chem. 105, 18 (2005).
  86. Relativistic effective valence shell Hamiltonian method: Excitation and ionization energies of heavy metal atoms, Rajat K Chaudhuri and Karl F. Freed, J. Chem. Phys. 122, 204111 (2005).
  87. Theoretical study on the excited states of HCN; Malaya K. Nayak, Rajat K. Chaudhuri and S. N. L. G. Krishnamachari, J. Chem. Phys. 122. 184323 (2005).
  88. Generation of potential energy curves for the X1S+g, B1D+g , and B'1S+ g states of C2 using the effective valence shell Hamiltonian method; Rajat K. Chaudhuri and Karl F. Freed, J. Chem. Phys. 122. 154310 (2005).
  89. Comparison of low-order multireference many-body perturbation theories; Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol Kowalski, Marta Wloch, Sudip Chattopadhyay, Debashis Mukherjee, Zolt\'an Rolik, Agnes Szabados, Gabor Toth, and Peter R. Surjan, J. Chem. Phys. 122. 134105 (2005).
  90. Comparative studies of magnetic dipole and electric quadripole hyperfine constants for the ground and low lying excited states of Mg+; Chiranjib Sur, Bijaya K. Sahoo, Rajat K Chaudhuri, B. P. Das and Debashis Mukherjee Euro. J. Phys. D. 32. 25 (2005).
  91. Electronic structure of the Calcium monohydroxide radical: Caroline Taylor, Karl F. Freed and Rajat K Chaudhuri; J. Chem. Phys. 122, 044317 (2005)
  92. Relativistic coupled-cluster calculation of core ionization potentials using the normal and the semi-normal ordered ansatz; Chiranjib Sur and Rajat K Chaudhuri; J. Phys. B: At. Mol. Opt. Phys. 37, 4127 (2004).
  93. Ab initio determination of the lifetime of the 62P3/2 state for 207Pb+ by relativistic many-body theory: Bijaya Kumar Sahoo, Sonjoy Majumder, Rajat K Chaudhuri, Bhanu Pratap Das, and Debashis Mukherjee J. Phys. B 37 , 3409 (2004).
  94. Theoretical Studies of Electric Quadrupole Transition Probabilities in Mg II, Sonjoy Majumder,Geetha Gopakumar, Rajat K Chaudhuri, B.P. Das, Uttam Sinha Mahapatra and Debashis Mukherjee; Euro. J. Phys. D. 28, 3 (2004) .
  95. Coupled Cluster calculations of the ground and excited electronic states using two- and four-component relativistic spinors: Rajat K Chaudhuri, Int. J. Mol. Sci., 4, 586 (2003).
  96. Relativistic coupled cluster calculations of the energies for rubidium and cesium atoms; Rajat K. Chaudhuri, Bijaya Kumar Sahoo, Bhanu Pratap Das, Holger Merlitz,Uttam Sinha Mahapatra, and Debashis Mukherjee; J. Chem. Phys. 119 , 10633 (2003)
  97. Magnetic dipole hyperfine interactions in Ba+ and the accuracies of the neutral weak interaction matrix elements: Bijaya K. Sahoo, Geetha Gopakumar, Rajat K Chaudhuri, B. P. Das, Holger Merlitz, Uttam, Sinha Mahapatra and Debashis Mukherjee, Phys. Rev. A 68, 040501 (Rapid comm.) (2003).
  98. A critical analysis of the ground and excited electronic states of transition metal nitrides using the relativistic effective Hamiltonian method, Rajat K Chaudhuri and Karl F. Freed; J. Chem. Phys. 119, 5995 (2003).
  99. Influence of correlation effects on the magnetic dipole hyperfine interaction in the low-lying states of Ca+; Bijaya K. Sahoo, Rajat K Chaudhuri, B.P. Das, Sonjoy Majumder, Holger Merlitz, Uttam Sinha Mahapatra and Debashis Mukherjee; J. Phys. B 36, 1899 (2003)
  100. Ionization Potential and Excitation Energy Calculations for Ba+ using the Relativistic Coupled Cluster Method. Geetha Gopakumar, Holger Merlitz, Sonjoy Majumder, Rajat K. Chaudhuri, B. P. Das, Uttam Sinha Mahapatra and Debashis Mukherjee; Phys. Rev. A 64, 032502 (2002).
  101. Electric dipole quadrupole transition amplitudes for Ba+ using Relativistic Coupled Cluster Method, Geetha Gopakumar, Holger Merlitz, Rajat K. Chaudhuri, B. P. Das, Uttam Sinha Mahapatra and Debashis Mukherjee; Phys. Rev. A 66,,032505 (2002).
  102. A critical comparison of theoretical and experimental electronic energy spectrum and potential energy curves of HF and its positive and negative ions: Rajat K Chaudhuri, Karl F. Freed, S. A. Abrash and Davin M. Potts; J. Mol. Structure (Theochem) 547, 83 (2001).
  103. The improved virtual orbital-complete active space configuration interaction method, a "packageable" efficient (ab-initio) many-body method for describing electronically excited states; Davin M. Potts, Caroline M. Taylor, Rajat K. Chaudhuri and Karl F. Freed; J. Chem. Phys. 114, 2592 (2001).
  104. Core Effects on Ionization Potentials in Thallium; Holger merlitz, Geetha Gopakumar, Rajat K. Chaudhuri, B. P. Das, U. S. Mahapatra, Debashis Mukherjee: Phys. Rev. A 63, 022507, (2001).
  105. Relativistic Coupled-Cluster based Linear Response Theory For Ionization Potentials of beryllium like ions; Rajat K Chaudhuri, Prafulla K Panda, B. P. Das, U. S. Mahapatra and Debashis Mukherjee; J. Phys. B 33, 5129 (2000).
  106. Determination of Conformational Energy differences of propynlidyne isomer using the Effective Valence shell Hamiltonian Method; Rajat K. Chaudhuri, Sonjoy Mazumder and Karl F. Freed; J.Chem. Phys 112, 9301 (2000).
  107. A Relativistic coupled cluster based linear response theory for alkali and alkaline earth atoms; Rajat. K. Chaudhuri, Prafulla K. Panda, B. P. Das, U. Sinha Mahapatra and Debashis Mukherjee: Phys. Rev. A 60, 246 (1999).
  108. Excitation energies and oscillator strengths of Ca I using multireference many-body perturbation theory: S. Mazumder, B. P. Das and R. K. Chaudhuri Phys. Rev. A 59, 3432 (1999).
  109. A new approach to relativistic gaussian basis functions: theory and application: Rajat K. Chaudhuri, Prafulla K. Panda and B. P. Das Phys. Rev. A. 59, 1187 (1999).
  110. Evaluation of analytic molecular orbital derivatives and gradients using the Effective Valence Shell Hamiltonian method: Rajat K. Chaudhuri, J. E. Stevens and Karl F. Freed; J. Chem. Phys. 109, 9685 (1998).
  111. Application of the Effective Valence Shell Hamiltonian method to accurate estimation of oscillator strengths and excitation energies of Mg-like ions: Rajat K Chaudhuri, B. P. Das and Karl F. Freed: J. Chem. Phys. 108, 2556 (1998).
  112. Comparison of high order perturbative convergence of multireferences perturbation methods: Application to singlet state of CH2: Rajat K Chaudhuri and Karl F Freed: J. Chem. Phys. 107, 6699 (1997).
  113. Comparasion of the perturbative convergence with multireference M'oller- Plesset, Epstein-Nesbet, forced degenerate and optimized zeroth order energy partitionings: The excited BeH2 surface: Rajat K Chaudhuri, James P Finley and Karl F Freed : J. Chem. Phys. 106, 4067 (1997).
  114. Application of the Effective Valence Shell Hamiltonian method to accurate estimation of valence and Rydberg states oscillator strengths and excitation energies for Pi electron systems: Rajat K Chaudhuri, Anil Mudholkar, Karl F. Freed, Charles H. Martin and Hosung Sun: J. Chem. Phys. 106, 9252 (1997).
  115. Global Three-dimensional Potential Energy Surfaces of H2S from the em ab-initio Effective Valence Shell Hamiltonian Method: Jonathan E. Stevens, Rajat K Chaudhuri and Karl F Freed : J. Chem. Phys. 105, 8754 (1996).
  116. Method of intermediate Hamiltonians via eigenvalue-independent partitioning : application to theoretical spectroscopy. B. Datta, R. Chaudhuri and D. Mukherjee J. Mol. Structure (Theochem) 361, 21 (1996).
  117. A Spin-adapted coupled cluster linear response theory for double ionization potential. R. Chaudhuri, B. Datta, K. Das and D. Mukherjee Int. J Quantum Chem. 60, 347 (1996).
  118. Convergence behavior of multireference perturbation theory: Forced degeneracy and optimization partitioning applied to the beryllium atom :James P Finley, Rajat K Chaudhuri and Karl F Freed : Phys. Rev. A 54, 343 (1996).
  119. Intruder State Avoidance and Enhanced Convergence for Multireference Perturbation Applications to Potential Energy Surface Determination by Optimal Partitioning of H : James P Finley, Rajat K Chaudhuri and Karl F Freed : J. Chem. Phys. 103, 4990(1995).
  120. Nonperturbative wave packet dynamics of the photodissociation of H+ 2 in ultrashot laser pulses; Hakima Abou-Rachid, T.T. Nguyen-dang, Rajat K. Chaudhuri and Xin He, J.Chem. Phys. 97, 5497(1992).
  121. Aspects of separability in the coupled cluster based direct methods for energy differences; Debashis Mukhopadhyay, Saroj K Mukhopadhayay, Rajat Chaudhuri and Debashis Mukherjee, Theo. Chim. Acta, 80, 441 (1990).
  122. A comparative study of core extensive and core valence extensive coupled cluster theories for energy differences;excitation energies; Saroj Mukhopadhayay, Rajat Chaudhuri, Debashis Mukhopadhyay and Dehashis Mukherjee; Chem. Phys. Letts 173, 181(1990).
  123. A new nonperturbative theory for core-hole ionization; a compact cluster expansion technique for treating relaxation energies; Debashis Mukhopadhyay, Rajat Chaudhuri and Debashis Mukherjee; Chem. Phys. Letts 172, 515(1990).
  124. On extensivity of the roots of effective Hamiltonians in many body formalisms employing incomplete model spaces; Rajat Chaudhuri, Dhiman Sinha and Debashis Mukherjee; Chem. Phys. Letts 163, 165 (1989).
  125. Applications of open-shell coupled-cluster theory using an eigenvalue independent partitioning technique; approximate inclusion of triples in IP calculation; Rajat Chaudhuri, Debahsis Mukhopadhyay and Debashis Mukherjee; Chem. Phys. Letts 162, 393(1989).
  126. A orthogonally spin-adapted coupled cluster based linear response theory for electron attachment and detachment processes: Rajat Chaudhuri, Debashis Mukherjee and S.Ghosh: J. Ind. Chem. Soc. 66, 548, (1989).
  127. The eigenvalue independent partitioning technique in fock space;an alternate route to open-shell coupled cluster theory for incomplete model spaces; Dhiman Sinha, Saroj K. Mukhopadhayay, Rajat Chaudhuri and Debashis Mukherjee; Chem. Phys. Letts 154, 544(1989).

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