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Page 1
Recent Advances in Cartesian-Grid DFT in Atoms and Molecules.
Front Chem. 2022 Jul 22;10:926916. doi: 10.3389/fchem.2022.926916. eCollection 2022.
Front Chem. 2022.
PMID: 35936092
Free PMC article.
Review.
Charge-Transfer Excitation within a Hybrid-(G)KS Framework through Cartesian Grid DFT.
Roy R, Ghosal A, Roy AK.
Roy R, et al. Among authors: roy ak.
J Phys Chem A. 2022 Mar 3;126(8):1448-1457. doi: 10.1021/acs.jpca.1c10593. Epub 2022 Feb 18.
J Phys Chem A. 2022.
PMID: 35179901
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A Simple Effective SCF Method for Computing Optical Gaps in Organic Chromophores.
Roy R, Ghosal A, Roy AK.
Roy R, et al. Among authors: roy ak.
Chem Asian J. 2021 Sep 20;16(18):2729-2739. doi: 10.1002/asia.202100692. Epub 2021 Aug 10.
Chem Asian J. 2021.
PMID: 34331415
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Clusters of glycolic acid with three to six water molecules.
Roy AK, Hu S, Thakkar AJ.
Roy AK, et al.
J Chem Phys. 2005 Feb 15;122(7):074313. doi: 10.1063/1.1851974.
J Chem Phys. 2005.
PMID: 15743238
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Efficient HF exchange evaluation through Fourier convolution in Cartesian grid for orbital-dependent density functionals.
Ghosal A, Mandal T, Roy AK.
Ghosal A, et al. Among authors: roy ak.
J Chem Phys. 2019 Feb 14;150(6):064104. doi: 10.1063/1.5082393.
J Chem Phys. 2019.
PMID: 30769995
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