| Year |
Citation |
Score |
| 2025 |
Chamoli S, Wang X, Zhang C, Nayak MK, Dutta AK. Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method. Journal of Chemical Theory and Computation. PMID 40265900 DOI: 10.1021/acs.jctc.5c00199 |
0.319 |
|
| 2025 |
Chakraborty S, Mukhopadhyay T, Dutta AK. Spin-Free Exact Two-Component Linear Response Coupled Cluster Theory for the Estimation of Frequency-Dependent Second-Order Properties. The Journal of Physical Chemistry. A. PMID 40152233 DOI: 10.1021/acs.jpca.4c03584 |
0.67 |
|
| 2025 |
Chakraborty S, Mukhopadhyay T, Nayak MK, Dutta AK. A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems. The Journal of Chemical Physics. 162. PMID 40067000 DOI: 10.1063/5.0246920 |
0.716 |
|
| 2025 |
Mukhopadhyay T, Chakraborty S, Chamoli S, Nayak MK, Dutta AK. Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach. The Journal of Chemical Physics. 162. PMID 39907134 DOI: 10.1063/5.0229955 |
0.807 |
|
| 2025 |
Tripathi D, Pyla M, Dutta AK, Matsika S. Impact of solvation on the electronic resonances in uracil. Physical Chemistry Chemical Physics : Pccp. 27: 3588-3601. PMID 39903129 DOI: 10.1039/d4cp04333b |
0.762 |
|
| 2024 |
Narayanan S J J, Verma P, Adhikary A, Dutta AK. Electron Attachment to the Nucleobase Uracil in Diethylene Glycol: The Signature of a Doorway. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202400581. PMID 39221972 DOI: 10.1002/cphc.202400581 |
0.698 |
|
| 2024 |
Manna A, Jangid B, Pant R, Dutta AK. Efficient State-Specific Natural Orbital Based Equation of Motion Coupled Cluster Method for Core-Ionization Energies: Theory, Implementation, and Benchmark. Journal of Chemical Theory and Computation. 20: 6604-6620. PMID 39073757 DOI: 10.1021/acs.jctc.4c00546 |
0.787 |
|
| 2024 |
Majee K, Chakraborty S, Mukhopadhyay T, Nayak MK, Dutta AK. A reduced cost four-component relativistic unitary coupled cluster method for atoms and molecules. The Journal of Chemical Physics. 161. PMID 39007370 DOI: 10.1063/5.0207091 |
0.799 |
|
| 2023 |
Verma P, Mukherjee M, Bhattacharya D, Haritan I, Dutta AK. Shape resonance induced electron attachment to cytosine: The effect of aqueous media. The Journal of Chemical Physics. 159. PMID 38038205 DOI: 10.1063/5.0157576 |
0.677 |
|
| 2023 |
Mukhopadhyay T, Jangid B, Dutta AK. State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem. The Journal of Chemical Physics. 159. PMID 37638624 DOI: 10.1063/5.0160024 |
0.668 |
|
| 2023 |
Narayanan S J J, Tripathi D, Verma P, Adhikary A, Dutta AK. Secondary Electron Attachment-Induced Radiation Damage to Genetic Materials. Acs Omega. 8: 10669-10689. PMID 37008102 DOI: 10.1021/acsomega.2c06776 |
0.798 |
|
| 2023 |
Verma P, Narayanan S J J, Dutta AK. Electron Attachment to DNA: The Protective Role of Amino Acids. The Journal of Physical Chemistry. A. 127: 2215-2227. PMID 36881498 DOI: 10.1021/acs.jpca.2c06624 |
0.697 |
|
| 2023 |
Narayanan S J J, Bachhar A, Tripathi D, Dutta AK. Electron Attachment to Wobble Base Pairs. The Journal of Physical Chemistry. A. 127: 457-467. PMID 36622294 DOI: 10.1021/acs.jpca.2c07469 |
0.762 |
|
| 2022 |
Surjuse K, Chamoli S, Nayak MK, Dutta AK. A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark. The Journal of Chemical Physics. 157: 204106. PMID 36456227 DOI: 10.1063/5.0125868 |
0.79 |
|
| 2022 |
Pant R, Ranga S, Bachhar A, Dutta AK. Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Binding Energies: Theory, Implementation, and Benchmark. Journal of Chemical Theory and Computation. 18: 4660-4673. PMID 35786933 DOI: 10.1021/acs.jctc.2c00165 |
0.43 |
|
| 2022 |
Chamoli S, Surjuse K, Jangid B, Nayak MK, Dutta AK. A reduced cost four-component relativistic coupled cluster method based on natural spinors. The Journal of Chemical Physics. 156: 204120. PMID 35649878 DOI: 10.1063/5.0085932 |
0.79 |
|
| 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 |
0.808 |
|
| 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 |
0.718 |
|
| 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 |
0.831 |
|
| 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 |
0.686 |
|
| 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 |
0.754 |
|
| 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 |
0.736 |
|
| 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 |
0.825 |
|
| 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 |
0.44 |
|
| 2020 |
Ghosh S, Dutta AK, Souza Bd, Berraud-Pache R, Izsák R. A new density for transition properties within the similarity transformed equation of motion approach Molecular Physics. DOI: 10.1080/00268976.2020.1818858 |
0.306 |
|
| 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 |
0.369 |
|
| 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 |
0.782 |
|
| 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 |
0.815 |
|
| 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 |
0.771 |
|
| 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 |
0.533 |
|
| 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 |
0.761 |
|
| 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 |
0.686 |
|
| 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 |
0.777 |
|
| 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 |
0.807 |
|
| 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 |
0.453 |
|
| 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 |
0.792 |
|
| 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 |
0.797 |
|
| 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 |
0.789 |
|
| 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 |
0.581 |
|
| 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 |
0.365 |
|
| 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 |
0.82 |
|
| 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 |
0.637 |
|
| 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 |
0.808 |
|
| 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 |
0.487 |
|
| 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 |
0.59 |
|
| 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 |
0.649 |
|
| 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 |
0.673 |
|
| 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 |
0.631 |
|
| 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 |
0.655 |
|
| 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 |
0.631 |
|
| 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 |
0.619 |
|
| 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 |
0.588 |
|
| 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 |
0.506 |
|
| 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 |
0.546 |
|
| 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 |
0.519 |
|
| 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 |
0.618 |
|
| 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 |
0.618 |
|
| 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 |
0.466 |
|
| 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 |
0.348 |
|
| 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 |
0.625 |
|
| 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 |
0.446 |
|
| 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 |
0.591 |
|
| 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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