Achintya Kumar Dutta - Publications

Affiliations: 
2017- Indian Institute of Technology Bombay, Mumbai, Maharashtra, India 
Area:
Quantum and Theoretical Chemistry
Website:
https://achintyachemist.wixsite.com/achintya

46 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Haldar S, Mukhopadhyay T, Dutta AK. A similarity transformed second-order approximate coupled cluster method for the excited states: Theory, implementation, and benchmark. The Journal of Chemical Physics. 156: 014110. PMID 34998329 DOI: 10.1063/5.0064889  0.761
2021 Narayanan S J J, Tripathi D, Dutta AK. Doorway Mechanism for Electron Attachment Induced DNA Strand Breaks. The Journal of Physical Chemistry Letters. 12: 10380-10387. PMID 34669407 DOI: 10.1021/acs.jpclett.1c02735  0.748
2021 Haldar S, Dutta AK. An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark. The Journal of Chemical Physics. 155: 014105. PMID 34241374 DOI: 10.1063/5.0054171  0.783
2021 Verma P, Ghosh D, Dutta AK. Electron Attachment to Cytosine: The Role of Water. The Journal of Physical Chemistry. A. PMID 34048264 DOI: 10.1021/acs.jpca.0c10199  0.711
2020 Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. Journal of Chemical Theory and Computation. PMID 33377775 DOI: 10.1021/acs.jctc.0c00655  0.765
2020 Mukherjee M, Tripathi D, Dutta AK. Water mediated electron attachment to nucleobases: Surface-bound vs bulk solvated electrons. The Journal of Chemical Physics. 153: 044305. PMID 32752706 DOI: 10.1063/5.0010509  0.757
2020 Haldar S, Dutta AK. A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity. The Journal of Physical Chemistry. A. PMID 32306726 DOI: 10.1021/Acs.Jpca.0C01793  0.78
2020 Ranga S, Mukherjee M, Dutta AK. Interactions of Solvated Electrons with Nucleobases: The Effect of Base-Pairing. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32207200 DOI: 10.1002/Cphc.202000133  0.443
2019 Pandey M, Chowdhury PS, Dutta AK, Kumar P, Pal S. Retraction: A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine indium mediated allylation of α-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction. Rsc Advances. 9: 3336. PMID 35560871 DOI: 10.1039/c9ra90005e  0.378
2019 Tripathi D, Dutta AK. Electron Attachment to DNA Base Pairs: An interplay of Dipole and Valence Bound States. The Journal of Physical Chemistry. A. PMID 31660738 DOI: 10.1021/Acs.Jpca.9B08974  0.786
2019 Dutta AK, Saitow M, Demoulin B, Neese F, Izsák R. 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. PMID 31042911 DOI: 10.1063/1.5089637  0.637
2019 Haldar S, Riplinger C, Demoulin B, Neese F, Izsak R, Dutta AK. A Multi-layer approach to IP-EOM-DLPNO-CCSD Method: Theory, Implementation and Application. Journal of Chemical Theory and Computation. PMID 30860835 DOI: 10.1021/Acs.Jctc.8B01263  0.745
2019 Saitow M, Dutta AK, Neese F. 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. 92: 170-174. DOI: 10.1246/Bcsj.20180254  0.521
2019 Mukherjee M, Haldar S, Dutta AK. Solvation effect on the vertical ionization energy of adenine‐thymine base pair: From microhydration to bulk International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26127  0.727
2019 Tripathi D, Dutta AK. Bound anionic states of DNA and RNA nucleobases: An EOM‐CCSD investigation International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25875  0.715
2018 Schulz CE, Dutta AK, Izsák R, Pantazis DA. Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry. PMID 30281169 DOI: 10.1002/Jcc.25570  0.489
2018 Dutta AK, Saitow M, Riplinger C, Neese F, Izsák R. A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics. 148: 244101. PMID 29960325 DOI: 10.1063/1.5029470  0.617
2018 Dutta AK, Vaval N, Pal S. Lower scaling approximation to EOM-CCSD: A critical assessment of the ionization problem International Journal of Quantum Chemistry. 118: e25594. DOI: 10.1002/Qua.25594  0.455
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation. PMID 29206453 DOI: 10.1021/Acs.Jctc.7B00802  0.605
2017 Dutta AK, Neese F, Izsák R. A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics. 146: 214111. PMID 28595413 DOI: 10.1063/1.4984618  0.589
2017 Dutta AK, Nooijen M, Neese F, Izsák R. Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics. 146: 074103. PMID 28228040 DOI: 10.1063/1.4976130  0.589
2017 Dutta AK, Neese F, Izsák R. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation Molecular Physics. 116: 1428-1434. DOI: 10.1080/00268976.2017.1416201  0.557
2017 Kumar D, Dutta AK, Manohar PU. Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency Journal of Chemical Sciences. 129: 1611-1626. DOI: 10.1007/S12039-017-1378-Z  0.355
2016 Dutta AK, Neese F, Izsák R. Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics. 145: 034102. PMID 27448869 DOI: 10.1063/1.4958734  0.645
2016 Das S, Sengupta T, Dutta AK, Pal S. Electron Detachment and Subsequent Structural Changes of Water Clusters. The Journal of Physical Chemistry. A. PMID 26835702 DOI: 10.1021/Acs.Jpca.5B09389  0.612
2016 Dutta AK, Neese F, Izsák R. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics. 144: 034102. PMID 26801015 DOI: 10.1063/1.4939844  0.624
2016 Dutta AK, Neese F, Izsák R. Speeding up equation of motion coupled cluster theory with the chain of spheres approximation Journal of Chemical Physics. 144. DOI: 10.1063/1.4939844  0.452
2015 Dutta AK, Vaval N, Pal S. EOMIP-CCSD(2)*: An Efficient Method for the Calculation of Ionization Potentials. Journal of Chemical Theory and Computation. 11: 2461-72. PMID 26575546 DOI: 10.1021/Ct500927H  0.574
2015 Dutta AK, Vaval N, Pal S. 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: 044113. PMID 25637975 DOI: 10.1063/1.4906233  0.626
2015 Bhattacharya D, Dutta AK, Gupta J, Pal S. Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: Difference energy and electric response properties Molecular Physics. 113: 2046-2060. DOI: 10.1080/00268976.2015.1059509  0.65
2015 Dutta AK, Sengupta T, Vaval N, Pal S. Electron attachment to DNA and RNA nucleobases: An EOMCC investigation International Journal of Quantum Chemistry. 115: 753-764. DOI: 10.1002/Qua.24892  0.618
2014 Dutta AK, Gupta J, Vaval N, Pal S. Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra. Journal of Chemical Theory and Computation. 10: 3656-68. PMID 26588511 DOI: 10.1021/Ct500285E  0.634
2014 Dutta AK, Gupta J, Pathak H, Vaval N, Pal S. Partitioned EOMEA-MBPT(2): An Efficient N(5) Scaling Method for Calculation of Electron Affinities. Journal of Chemical Theory and Computation. 10: 1923-33. PMID 26580522 DOI: 10.1021/Ct4009409  0.617
2014 Dutta AK, Manohar PU, Vaval N, Pal S. Ground state of naphthyl cation: singlet or triplet? The Journal of Chemical Physics. 140: 114312. PMID 24655185 DOI: 10.1063/1.4868485  0.606
2014 Dutta AK, Dar M, Vaval N, Pal S. Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation. The Journal of Physical Chemistry. A. 118: 1350-62. PMID 24502288 DOI: 10.1021/Jp409218C  0.575
2014 Dutta AK, Bhattacharya S. Excited state geometry optimisation using Fock-space multi-reference coupled cluster method Molecular Physics. 112: 2884-2891. DOI: 10.1080/00268976.2014.915997  0.478
2014 Dutta AK, Gupta J, Vaval N, Pal S. Intermediate Hamiltonian Fock space multireference coupled cluster approach to core excitation spectra Journal of Chemical Theory and Computation. 10: 3656-3668. DOI: 10.1021/ct500285e  0.526
2014 Dutta AK, Gupta J, Pathak H, Vaval N, Pal S. Partitioned EOMEA-MBPT(2): An efficient N 5 scaling method for calculation of electron affinities Journal of Chemical Theory and Computation. 10: 1923-1933. DOI: 10.1021/ct4009409  0.514
2013 Dutta AK, Vaval N, Pal S. 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: 4313-31. PMID 26589151 DOI: 10.1021/Ct400316M  0.601
2013 Dutta AK, Pal S, Ghosh D. Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods. The Journal of Chemical Physics. 139: 124116. PMID 24089759 DOI: 10.1063/1.4821936  0.592
2013 Pandey M, Chowdhury PS, Dutta AK, Kumar P, Pal S. A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via indium mediated allylation of α-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction Rsc Advances. 3: 15442-15448. DOI: 10.1039/C3Ra43048K  0.47
2013 Chavan SP, Garai S, Dutta AK, Pal S. ChemInform Abstract: Friedel-Crafts Acylation Reactions Using Esters. Cheminform. 44: no-no. DOI: 10.1002/CHIN.201317059  0.361
2012 Dutta AK, Vaval N, Pal S. NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation. Journal of Chemical Theory and Computation. 8: 1895-901. PMID 26593823 DOI: 10.1021/Ct300209S  0.605
2012 Kale SS, Kotmale AS, Dutta AK, Pal S, Rajamohanan PR, Sanjayan GJ. Conformational modulation of Ant-Pro oligomers using chirality alteration of proline residues. Organic & Biomolecular Chemistry. 10: 8426-33. PMID 23001178 DOI: 10.1039/C2Ob26132D  0.458
2012 Joshi SP, Dutta AK, Pal S, Vaval N. Extended coupled cluster for Raman and infrared spectra of small molecules Chemical Physics. 403: 25-32. DOI: 10.1016/J.Chemphys.2012.04.017  0.572
2012 Chavan SP, Garai S, Dutta AK, Pal S. Friedel-Crafts Acylation Reactions Using Esters European Journal of Organic Chemistry. 2012: 6841-6845. DOI: 10.1002/Ejoc.201201181  0.476
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