ELECTRONIC STRUCTURE THEORY GROUP
52. Pooja Verma, Madhubani Mukherjee, Debarati Bhattacharya, Idan Haritan, and Achintya Kumar Dutta. "Shape resonance induced electron attachment to cytosine: The effect of aqueous media", J. Chem. Phys. 159, 214303 (2023)
Link: https://doi.org/10.1063/5.0157576
51. Tamoghna Mukhopadhyay, Bhavnesh Jangid, and Achintya Kumar Dutta. "State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem", J. Chem. Phys. 159, 084113 (2023).
Link: https://doi.org/10.1063/5.0160024
50. Jishnu Narayanan S J, Divya Tripathi, Pooja Verma, Amitava Adhikary, and Achintya Kumar Dutta. "Secondary Electron Attachment-Induced Radiation Damage to Genetic Materials" ACS Omega 2023, 8(12), 10669–10689.
Link: https://doi.org/10.1021/acsomega.2c06776
49. Pooja Verma, Jishnu Narayanan S J and Achintya Kumar Dutta. "Electron Attachment to DNA: The Protective Role of Amino Acids", J. Phys. Chem. A 2023.
Link: https://doi.org/10.1021/acs.jpca.2c06624
48. Jishnu Narayanan S J, Arnab Bachhar, Divya Tripathi and Achintya Kumar Dutta. "Electron Attachment to Wobble Base Pairs. J. Phys. Chem. A 2023.
Link: https://doi.org/10.1021/acs.jpca.2c07469
47. Kshitijkumar Surjuse, Somesh Chamoli, Malaya K. Nayak, and Achintya Kumar Dutta. "A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark ", J. Chem. Phys. 157, 204106 (2022)
Link: https://doi.org/10.1063/5.0125868
46. Rakesh Pant, Santosh Ranga, Arnab Bachhar and Achintya Kumar Dutta. "Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Binding Energies: Theory, Implementation, and Benchmark", J. Chem. Theory Comput. 2022.
Link: https://doi.org/10.1021/acs.jctc.2c00165
45. Somesh Chamoli, Kshitijkumar Surjuse, Bhavnesh Jangid, Malaya K. Nayak, and Achintya Kumar Dutta. "A reduced cost four-component relativistic coupled cluster method based on natural spinors", J. Chem. Phys. 156, 204120 (2022)
Link: https://doi.org/10.1063/5.0085932
44. Divya Tripathi and Achintya Kumar Dutta. "The performance of approximate EOM-CCSD for ionization potential and electron affinity of genetic material subunits: A benchmark investigation", Int. J. Quantum Chem. 2022, e26918.
Link: https://doi.org/10.1002/qua.26918
43. Soumi Haldar, Tamoghna Mukhopadhyay and Achintya Kumar Dutta. "A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark", J. Chem. Phys. 2022.
Link: https://doi.org/10.1063/5.0064889
42. Santosh Ranga and Achintya Kumar Dutta. "A Core–Valence Separated Similarity Transformed EOM-CCSD Method for Core-Excitation Spectra", J. Chem. Theory Comput. 2021.
Link: https://doi.org/10.1021/acs.jctc.1c00402
41. Jishnu Narayanan S J, Divya Tripathi and Achintya Kumar Dutta. "Doorway mechanism for Electron Attachment Induced DNA Strand Break", J. Phys. Chem. Lett (2021).
Link: https://doi.org/10.1063/5.0054171
40. Soumi Haldar and Achintya Kumar Dutta. "An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark", J. Chem. Phys. 155, 014105 (2021).
Link: https://doi.org/10.1063/5.0054171
39. Pooja Verma, Debashree Ghosh and Achintya Kumar Dutta. "Electron Attachment to Cytosine: The Role of Water", J. Phys. Chem. A 2021.
Link: https://doi.org/10.1021/acs.jpca.0c10199
38. Madhubani Mukherjee, Divya Tripathi, Martin Brehm, Christoph Riplinger, and Achintya Kumar Dutta. "Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study", J. Chem. Theory Comput. 2020, DOI: 10.1021/acs.jctc.0c00655
Link: https://pubs.acs.org/doi/10.1021/acs.jctc.0c00655
37. Soumen Ghosh, Achintya Kumar Dutta, Bernardo de Souza, Romain Berraud-Pache & Róbert Izsák (2020) A new density for transition properties within the similarity transformed equation of motion approach, Molecular Physics, DOI: 10.1080/00268976.2020.1818858
Link: https://doi.org/10.1080/00268976.2020.1818858
36. Madhubani Mukherjee, Divya Tripathi and Achintya Kumar Dutta. "Water mediated electron attachment to nucleobases: Surface-bound vs bulk solvated electrons". J. Chem. Phys. 153, 044305 (2020).
Link: https://doi.org/10.1063/5.0010509
35. Soumi Haldar and Achintya Kumar Dutta. "A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity". J. Phys. Chem. A 2020.
Link: https://doi.org/10.1021/acs.jpca.0c01793
34. Santosh Ranga, Madhubani Mukherjee and Achintya Kumar Dutta. "Interactions of Solvated Electrons with Nucleobases: The Effect of Base‐Pairing". ChemPhysChem, 2020.
Link: https://doi.org/10.1002/cphc.202000133
33. Madhubani Mukherjee, Soumi Haldar and Achintya Kumar Dutta. "Solvation effect on the vertical ionization energy of adenine‐thymine base pair: From microhydration to bulk". International Journal of Quantum Chemistry, 2019.
Link: https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26127
32. Divya Tripathi and Achintya Kumar Dutta*. "Electron Attachment to DNA Base Pairs: An interplay of Dipole and Valence Bound States". J. Phys. Chem. A, Just Accepted Manuscript. DOI: 10.1021/acs.jpca.9b08974.
Link: https://pubs.acs.org/doi/10.1021/acs.jpca.9b08974
31. Panda, S., Bera, S. K., Goel, P., Dutta, A. K., & Lahiri, G. K. . "Ruthenium-Chelated Non-Innocent Bis (heterocyclo) methanides: A Mimicked β-Diketiminate". Inorganic chemistry (2019).
Link: https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b01201
30. Achintya Kumar Dutta, Masaaki Saitow, Baptiste Demulin, Frank Neese and Róbert
Izsák. "A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states." The Journal of Chemical Physics, 150:164123, 2019.
Link: https://aip.scitation.org/doi/full/10.1063/1.5089637
29. S. Haldar, C. Riplinger, B. Demulin, F. Neese,R. Izsák and A.K. Dutta . "A Multi-layer approach to IP-EOM-DLPNO-CCSD Method: Theory, Implementation and Application". Journal
of chemical theory and computation, DOI: 10.1021/acs.jctc.8b01263, 2019.
Link: https://pubs.acs.org/doi/10.1021/acs.jctc.8b01263
28. D. Tripathi and A. K. Dutta. "Bound anionic states of DNA and RNA nucleobases: An EOM-CCSD investigation". International Journal of Quantum Chemistry, page e25875, 2018.
Link: https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25875
27. Christine Schulz, A.K. Dutta, Róbert Izsák, and Dimitrios A. Pantazis. "Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones". Journal of Computational Chemistry, 39(29):2439–2451, 2018.
Link: https://onlinelibrary.wiley.com/doi/10.1002/jcc.25570
26. Masaaki Saitow, A. K. Dutta, and Frank Neese. "Accurate Ionization Potentials,
Electron Affinities and Electronegativities of Single-walled Carbon Nanotubes by
State-of-the-art Local Coupled-Cluster Theory". Bulletin of the Chemical Society of
Japan, 2018.
Link: https://www.journal.csj.jp/doi/full/10.1246/bcsj.20180254
25. Achintya Kumar Dutta, Nayana Vaval, and Sourav Pal. "Lower scaling approximation
to EOMCCSD: A critical assessment of the ionization problem". International Journal
of Quantum Chemistry, 2018.
Link: https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25594
24. Achintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, Frank Neese, and Róbert
Izsák. "A near-linear scaling equation of motion coupled cluster method for ionized
states". The Journal of Chemical Physics, 148(24):244101, 2018.
Publications from IIT Bombay
Cecil R. Reynolds
“ In God We Trust, All Others Must Have Data.”
Publications before IIT Bombay
23. A. K. Dutta, Marcel Nooijen, Frank Neese, and Róbert Izsák. "Exploring the
accuracies of a lower scaling STEOM-CCSD for vertical Excitation Energies". Journal
of chemical theory and computation, 14(1):72–91, 2017.
Link: https://pubs.acs.org/doi/10.1021/acs.jctc.7b00802
22. A. K. Dutta, Frank Neese, and Róbert Izsák. "A Simple Scheme for Calculating
Approximate Transition Moments within the Equation of Motion Expectation
Value Formalism". The Journal of Chemical Physics, 146(22), 2017.
Link: https://aip.scitation.org/doi/full/10.1063/1.4984618
21. A. K. Dutta, Frank Neese, and Róbert Izsák. "Accelerating the coupled cluster
singles and doubles method using the chain-of-sphere approximation". Molecular
Physics, pages 1–7, 2017.
Link: https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1416201
20. A. K. Dutta, M. Nooijen, F. Neese, and R. Izsák. “Automatic selection of active space for similarity transformed equations of motion coupled cluster method”. The Journal of Chemical Physics, 146(7), 2017.
Link: https://aip.scitation.org/doi/10.1063/1.4976130
19. A. K. Dutta, F. Neese, and R. Izsák. “Towards a pair natural orbital coupled cluster method for excited states”. The Journal of Chemical Physics, 145(3), 2016.
Link: https://aip.scitation.org/doi/10.1063/1.4958734
18. A. K. Dutta, F. Neese, and R. Izsák. “Speeding up equation of motion coupled cluster theory with the chain of spheres approximation”. The Journal of Chemical Physics, 144(3):034102, 2016.
Link: https://aip.scitation.org/doi/10.1063/1.4939844
17. S. Das, T. Sengupta, A. K. Dutta, and S. Pal. “Electron Detachment and Subsequent Structural Changes of Water Clusters”. The Journal of Physical Chemistry A, 120(7):1065–1073, 2016.
Link: https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b09389
16. D. Bhattacharya, A. K. Dutta, J. Gupta, and S. Pal. “Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: difference energy and electric response properties”. Molecular Physics, 113(13-14):2046–2060,2015.
Link: https://www.tandfonline.com/doi/full/10.1080/00268976.2015.1059509
15. A. K. Dutta*, T. Sengupta, N. Vaval, and S. Pal. “Electron attachment to DNA and RNA nucleobases: An EOMCC investigation”. International Journal of Quantum Chemistry, 115(12):753–764, 2015.
Link: https://onlinelibrary.wiley.com/doi/full/10.1002/qua.24892
14. A. K. Dutta, N. Vaval, and S. Pal. “EOMIP-CCSD (2)*: an efficient method for the calculation of ionization potentials”. Journal of chemical theory and computation, 11(6):2461–2472, 2015.
Link: https://pubs.acs.org/doi/abs/10.1021/ct500927h
13. A. K. Dutta*, N. Vaval, and S. Pal. “A new scheme for perturbative triples correction to (0, 1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples”. The Journal of chemical physics, 142(4):044113, 2015.
Link: https://aip.scitation.org/doi/10.1063/1.4906233
12. A. K. Dutta, M. Dar, N. Vaval, and S. Pal. Structure, “Structure, Stability, and Properties of the Trans Peroxo Nitrate Radical: The Importance of Nondynamic Correlation”. The Journal of Physical Chemistry A, 118(8):1350–1362, 2014.
Link: https://pubs.acs.org/doi/10.1021/jp409218c
11. A. K. Dutta, P. U. Manohar, N. Vaval, and S. Pal. “Ground state of naphthyl cation: Singlet or triplet?” The Journal of chemical physics, 140(11):114312, 2014.
Link: https://aip.scitation.org/doi/10.1063/1.4868485
10. A. K. Dutta and S. Bhattacharya. “Excited state geometry optimisation using Fock space multi-reference coupled cluster method”. Molecular Physics, 112(22):2884–2891,2014.
Link: https://www.tandfonline.com/doi/full/10.1080/00268976.2014.915997
9.A. K. Dutta, J. Gupta, N. Vaval, and S. Pal. “Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra”. Journal of chemical theory and computation, 10(9):3656–3668, 2014.
Link: https://pubs.acs.org/doi/abs/10.1021/ct500285e
8. A. K. Dutta, J. Gupta, H. Pathak, N. Vaval, and S. Pal. “Partitioned EOMEAMBPT(2): An Efficient N5 Scaling Method for Calculation of Electron Affinities”. Journal of chemical theory and computation,10(5):1923–1933, 2014.
Link: https://pubs.acs.org/doi/10.1021/ct4009409
7. M. Pandey, P. S. Chowdhury, A. K. Dutta, P. Kumar, and S. Pal. “A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via indium mediated allylation of _-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction”. RSC Advances, 3(35):15442–15448, 2013.
Link: https://pubs.rsc.org/en/content/articlelanding/2013/RA/c3ra43048k#!divAbstract
6. A. K. Dutta, S. Pal, and D. Ghosh. “Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods”. The Journal of chemical physics, 139(12):124116, 2013.
Link: https://aip.scitation.org/doi/10.1063/1.4821936
5. A. K. Dutta, N. Vaval, and S. Pal. “Performance of the EOMIP-CCSD(2) method for determining the structure and properties of doublet radicals: a benchmark investigation”. Journal of chemical theory and computation, 9(10):4313–4331, 2013.
Link: https://pubs.acs.org/doi/10.1021/ct400316m
4. S. P. Chavan, S. Garai, A. K. Dutta, and S. Pal. “Friedel–Crafts Acylation Reactions Using Esters”. European Journal of Organic Chemistry, 2012(35):6841–6845, 2012.
Link: https://onlinelibrary.wiley.com/doi/full/10.1002/ejoc.201201181
3. S. S. Kale, A. S. Kotmale, A. K. Dutta, S. Pal, P. Rajamohanan, and G. J. Sanjayan.“Conformational modulation of Ant–Pro oligomers using chirality alteration of proline residues”. Organic & biomolecular chemistry, 10(42):8426–8433, 2012.
Link: https://pubs.rsc.org/en/content/articlelanding/2012/ob/c2ob26132d#!divAbstract
2. A. K. Dutta, N. Vaval, and S. Pal. “NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation”. Journal of chemical theory and computation, 8(6):1895–1901, 2012.
Link: https://pubs.acs.org/doi/10.1021/ct300209s
1. S. P. Joshi, A. K. Dutta, S. Pal, and N. Vaval. “Extended coupled cluster for Raman and infrared spectra of small molecules”. Chemical Physics, 403:25–32, 2012.
Link: https://www.sciencedirect.com/science/article/pii/S0301010412001619