Items where Author is "Chaudhuri, Rajat K."

Article

Ghosh, Anirban ; Chaudhuri, Rajat K. ; Chattopadhyay, Sudip ; Mahapatra, Uttam Sinha (2015) Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation Journal of Computational Chemistry, 36 (26). pp. 1954-1972. ISSN 01928651

Chattopadhyay, Sudip ; Chaudhuri, Rajat K. ; Mahapatra, Uttam Sinha (2015) State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2,and N2 Journal of Computational Chemistry, 36 (12). pp. 907-925. ISSN 01928651

Mahapatra, Uttam Sinha ; Chattopadhyay, Sudip ; Chaudhuri, Rajat K. (2009) Application of state-specific multireference Møller–Plesset perturbation theory to nonsinglet states The Journal of Chemical Physics, 130 (1). 014101. ISSN 0021-9606

Chattopadhyay, Sudip ; Mahapatra, Uttam Sinha ; Chaudhuri, Rajat K. (2009) Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach The Journal of Physical Chemistry A, 113 (20). pp. 5972-5984. ISSN 1089-5639

Chaudhuri, Rajat K. ; Krishnamachari, S. L. N. G. (2008) Theoretical study on the electronic states of formylcarbene (HC·CHO) and triplet ketene (H₂CCO) and the ultraviolet absorption spectra attributable to these molecules Journal of Physical Chemistry A, 112 (18). pp. 4399-4404. ISSN 1089-5639

Chattopadhyay, Sudip ; Chaudhuri, Rajat K. ; Mahapatra, Uttam Sinha (2008) Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems The Journal of Chemical Physics, 129 (24). p. 244108. ISSN 0021-9606

Mahapatra, Uttam Sinha ; Chattopadhyay, Sudip ; Chaudhuri, Rajat K. (2008) Molecular applications of state-specific multireference perturbation theory to HF, H2O, H2S, C2, and N2 molecules The Journal of Chemical Physics, 129 (2). 024108. ISSN 0021-9606

Chaudhuri, Rajat K. ; Freed, Karl F. ; Chattopadhyay, Sudip ; Sinha Mahapatra, Uttam (2008) Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller–Plesset perturbation theory The Journal of Chemical Physics, 128 (14). p. 144304. ISSN 0021-9606

Chaudhuri, Rajat K. ; Hammond, Jeff R. ; Freed, Karl F. ; Chattopadhyay, Sudip ; Mahapatra, Uttam Sinha (2008) Reappraisal ofciseffect in 1,2-dihaloethenes: An improved virtual orbital multireference approach The Journal of Chemical Physics, 129 (6). 064101. ISSN 0021-9606

Chaudhuri, Rajat K. ; Krishnamachari, S. L. N. G. (2007) Theoretical study on the ground and excited states of dicyanocarbene (C₃N₂) and its isomers: a low-temperature matrix emission spectrum attributable to 3-cyano-2H-azirenylidene Journal of Physical Chemistry A, 111 (22). pp. 4849-4854. ISSN 1089-5639

Chaudhuri, Rajat K. ; Krishnamachari, S. L. N. G. ; Freed, Karl F. (2006) Ab initio description of the ground and excited states of cyanogen isomers Journal of Molecular Structure: Theochem, 768 (1-3). pp. 119-126. ISSN 0166-1280

Nayak, Malaya K. ; Chaudhuri, Rajat K. ; Chattopadhyay, Sudip ; Mahapatra, Uttam Sinha (2006) Applications of core-valence extensive multi-reference coupled cluster theory and core-extensive coupled cluster-based linear response theory Journal of Molecular Structure: THEOCHEM, 768 (1-3). pp. 133-140. ISSN 01661280

Sur, Chiranjib ; Chaudhuri, Rajat K. ; Das, B. P. ; Mukherjee, D. (2005) Comparative studies using coupled cluster and unitary coupled-cluster methods: nuclear quadrupole moment, hyperfine constants and transition properties of ²⁷Al Journal of Physics B: Atomic, Molecular and Optical Physics, 38 (23). pp. 4185-4194. ISSN 0953-4075

Chaudhuri, Rajat K. ; Freed, Karl F. ; Hose, Gabriel ; Piecuch, Piotr ; Kowalski, Karol ; Wloch, Marta ; Chattopadhyay, Sudip ; Mukherjee, Debashis ; Rolik, Zoltan ; Szabados, Agnes ; Toth, Gabor ; Surjan, Peter R. (2005) Comparison of low-order multireference many-body perturbation theories Journal of Chemical Physics, 122 (13). pp. 134105_1-134105_9. ISSN 0021-9606

Chaudhuri, Rajat K. ; Freed, Karl F. ; Hose, Gabriel ; Piecuch, Piotr ; Kowalski, Karol ; Włoch, Marta ; Chattopadhyay, Sudip ; Mukherjee, Debashis ; Rolik, Zoltán ; Szabados, Ágnes ; Tóth, Gábor ; Surján, Péter R. (2005) Comparison of low-order multireference many-body perturbation theories The Journal of Chemical Physics, 122 (13). p. 134105. ISSN 0021-9606

Das, B. P. ; Latha, K. V. P. ; Sahoo, Bijay K. ; Sur, Chiranjib ; Chaudhuri, Rajat K. ; Mukherjee, D. (2005) Relativistic and correlation effects in atoms Journal of Theoretical and Computational Chemistry, 4 (1). pp. 1-20. ISSN 0219-6336

Sahoo, Bijaya K. ; Majumder, Sonjoy ; Chaudhuri, Rajat K. ; Das, B. P. ; Mukherjee, Debashis (2004) Ab initio determination of the lifetime of the 6²P_3/2 state for ²⁰⁷Pb⁺ by relativistic many-body theory Journal of Physics B: Atomic, Molecular and Optical Physics, 37 (17). pp. 3409-3418. ISSN 0953-4075

Chaudhuri, Rajat K. ; Sahoo, Bijaya Kumar ; Das, Bhanu Pratap ; Merlitz, Holger ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2003) Relativistic coupled cluster calculations of the energies for rubidium and cesium atoms Journal of Chemical Physics, 119 (20). pp. 10633_1-10633_5. ISSN 0021-9606

Sahoo, Bijaya K. ; Gopakumar, Geetha ; Chaudhuri, Rajat K. ; Das, B. P. ; Merlitz, Holger ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2003) Magnetic dipole hyperfine interactions in ¹³⁷Ba⁺ and the accuracies of the neutral weak interaction matrix elements Physical Review A, 68 (4). pp. 040501_1-040501_4. ISSN 1050-2947

Sahoo, Bijaya K. ; Chaudhuri, Rajat K. ; Das, B. P. ; Majumder, Sonjoy ; Merlitz, Holger ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2003) Influence of correlation effects on the magnetic dipole hyperfine interaction in the low-lying states of Ca⁺ Journal of Physics B: Atomic, Molecular and Optical Physics, 36 (10). pp. 1899-1906. ISSN 0953-4075

Gopakumar, Geetha ; Merlitz, Holger ; Chaudhuri, Rajat K. ; Das, B. P. ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2002) Electric dipole quadrupole transition amplitudes for Ba⁺ using relativistic coupled-cluster method Physical Review A, 66 (3). pp. 032505_1-032505_6. ISSN 1050-2947

Gopakumar, Geetha ; Merlitz, Holger ; Majumder, Sonjoy ; Chaudhuri, Rajat K. ; Das, B. P. ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2001) Ionization potential and excitation energy calculations for Ba⁺ using relativistic coupled-cluster method Physical Review A, 64 (3). pp. 032502_1-032502_5. ISSN 1050-2947

Merlitz, H. ; Gopakumar, Geetha ; Chaudhuri, Rajat K. ; Das, B. P. ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2001) Core effects on ionization potentials in thallium Physical Review A, 63 (2). pp. 022507_1-022507_4. ISSN 1050-2947

Chaudhuri, Rajat K. ; Panda, Prafulla K. ; Merlitz, Holger ; Das, B. P. ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2000) Ionization potentials of beryllium-like ions from the relativistic coupled-cluster-based linear response theory Journal of Physics B: Atomic, Molecular and Optical Physics, 33 (22). pp. 5129-5138. ISSN 0953-4075

Chaudhuri, Rajat K. ; Panda, Prafulla K. ; Das, B. P. ; Mahapatra, Uttam Sinha ; Mukherjee, D. (1999) Relativistic coupled-cluster-based linear response theory for ionization potentials of alkali-metal and alkaline-earth-metal atoms Physical Review A, 60 (1). pp. 246-252. ISSN 1050-2947