Electronic and Structural Properties of C60 and Sc3N@C80 Supported on Graphene Nanoflakes
Reveles, J. Ulises, Karle, Nakul N, Baruah, Tunna, Zope, Rajendra R
Published in Journal of physical chemistry. C (17.11.2016)
Published in Journal of physical chemistry. C (17.11.2016)
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Journal Article
Charge transfer excitations in cofacial fullerene-porphyrin complexes
Zope, Rajendra R, Olguin, Marco, Baruah, Tunna
Published in The Journal of chemical physics (28.08.2012)
Published in The Journal of chemical physics (28.08.2012)
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Site specific atomic polarizabilities in endohedral fullerenes and carbon onions
Zope, Rajendra R, Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, Jackson, Koblar
Published in The Journal of chemical physics (28.08.2015)
Published in The Journal of chemical physics (28.08.2015)
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Self-interaction error overbinds water clusters but cancels in structural energy differences
Sharkas, Kamal, Wagle, Kamal, Santra, Biswajit, Akter, Sharmin, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Perdew, John P., Peralta, Juan E.
Published in Proceedings of the National Academy of Sciences - PNAS (26.05.2020)
Published in Proceedings of the National Academy of Sciences - PNAS (26.05.2020)
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Journal Article
Local self-interaction correction method with a simple scaling factor
Romero, Selim, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R
Published in Physical chemistry chemical physics : PCCP (28.01.2021)
Published in Physical chemistry chemical physics : PCCP (28.01.2021)
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Journal Article
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Zope, Rajendra R, Yamamoto, Yoh, Diaz, Carlos M, Baruah, Tunna, Peralta, Juan E, Jackson, Koblar A, Santra, Biswajit, Perdew, John P
Published in The Journal of chemical physics (07.12.2019)
Published in The Journal of chemical physics (07.12.2019)
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Self-consistent implementation of locally scaled self-interaction-correction method
Yamamoto, Yoh, Baruah, Tunna, Chang, Po-Hao, Romero, Selim, Zope, Rajendra R
Published in The Journal of chemical physics (14.02.2023)
Published in The Journal of chemical physics (14.02.2023)
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Journal Article
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Shukla, Priyanka B., Mishra, Prakash, Baruah, Tunna, Zope, Rajendra R., Jackson, Koblar A., Johnson, J. Karl
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.02.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.02.2023)
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Stretched or noded orbital densities and self-interaction correction in density functional theory
Shahi, Chandra, Bhattarai, Puskar, Wagle, Kamal, Santra, Biswajit, Schwalbe, Sebastian, Hahn, Torsten, Kortus, Jens, Jackson, Koblar A, Peralta, Juan E, Trepte, Kai, Lehtola, Susi, Nepal, Niraj K, Myneni, Hemanadhan, Neupane, Bimal, Adhikari, Santosh, Ruzsinszky, Adrienn, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R, Perdew, John P
Published in The Journal of chemical physics (07.05.2019)
Published in The Journal of chemical physics (07.05.2019)
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How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations?
Akter, Sharmin, Vargas, Jorge A, Sharkas, Kamal, Peralta, Juan E, Jackson, Koblar A, Baruah, Tunna, Zope, Rajendra R
Published in Physical chemistry chemical physics : PCCP (14.09.2021)
Published in Physical chemistry chemical physics : PCCP (14.09.2021)
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Journal Article
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods
Mishra, Prakash, Yamamoto, Yoh, Johnson, J Karl, Jackson, Koblar A, Zope, Rajendra R, Baruah, Tunna
Published in The Journal of chemical physics (07.01.2022)
Published in The Journal of chemical physics (07.01.2022)
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Journal Article
Charge transfer excited state energies by perturbative delta self consistent field method
Baruah, Tunna, Olguin, Marco, Zope, Rajendra R
Published in The Journal of chemical physics (28.08.2012)
Published in The Journal of chemical physics (28.08.2012)
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Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA
Yamamoto, Yoh, Salcedo, Alan, Diaz, Carlos M, Alam, Md Shamsul, Baruah, Tunna, Zope, Rajendra R
Published in Physical chemistry chemical physics : PCCP (24.08.2020)
Published in Physical chemistry chemical physics : PCCP (24.08.2020)
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Journal Article
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction
Bhattarai, Puskar, Santra, Biswajit, Wagle, Kamal, Yamamoto, Yoh, Zope, Rajendra R, Ruzsinszky, Adrienn, Jackson, Koblar A, Perdew, John P
Published in The Journal of chemical physics (07.03.2021)
Published in The Journal of chemical physics (07.03.2021)
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