☰

Tunna Baruah - Publications

Affiliations: 
Computational Science University of Texas at El Paso, El Paso, TX, United States 
Area:
Molecular Physics, Computer Science
Tree Info Similar researchers PubMed Report error

63 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
2024 Zope RR, Yamamoto Y, Baruah T. How well do one-electron self-interaction-correction methods perform for systems with fractional electrons? The Journal of Chemical Physics. 160. PMID 38385511 DOI: 10.1063/5.0182773  0.392
2023 Pederson MR, Withanage KPK, Hooshmand Z, Johnson AI, Baruah T, Yamamoto Y, Zope RR, Kao DY, Shukla PB, Johnson JK, Peralta JE, Jackson KA. Use of FLOSIC for understanding anion-solvent interactions. The Journal of Chemical Physics. 159. PMID 37861122 DOI: 10.1063/5.0172300  0.407
2023 Ufondu P, Chang PH, Baruah T, Zope RR. Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods. The Journal of Chemical Physics. 158. PMID 37096854 DOI: 10.1063/5.0139728  0.341
2023 Yamamoto Y, Baruah T, Chang PH, Romero S, Zope RR. Self-consistent implementation of locally scaled self-interaction-correction method. The Journal of Chemical Physics. 158: 064114. PMID 36792502 DOI: 10.1063/5.0130436  0.356
2023 Romero S, Baruah T, Zope RR. Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study. The Journal of Chemical Physics. 158: 054305. PMID 36754787 DOI: 10.1063/5.0133999  0.305
2022 Mishra P, Yamamoto Y, Chang PH, Nguyen DB, Peralta JE, Baruah T, Zope RR. Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods. The Journal of Physical Chemistry. A. PMID 35302373 DOI: 10.1021/acs.jpca.1c10354  0.322
2021 Akter S, Vargas JA, Sharkas K, Peralta JE, Jackson KA, Baruah T, Zope RR. How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? Physical Chemistry Chemical Physics : Pccp. 23: 18678-18685. PMID 34612405 DOI: 10.1039/d0cp06512a  0.303
2021 Diaz CM, Basurto L, Adhikari S, Yamamoto Y, Ruzsinszky A, Baruah T, Zope RR. Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method. The Journal of Chemical Physics. 155: 064109. PMID 34391355 DOI: 10.1063/5.0056561  0.689
2021 Akter S, Yamamoto Y, Zope RR, Baruah T. Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. The Journal of Chemical Physics. 154: 114305. PMID 33752350 DOI: 10.1063/5.0041265  0.34
2021 Diaz CM, Suryanarayana P, Xu Q, Baruah T, Pask JE, Zope RR. Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals. The Journal of Chemical Physics. 154: 084112. PMID 33639752 DOI: 10.1063/5.0031341  0.314
2021 Withanage KPK, Bhattarai P, Peralta JE, Zope RR, Baruah T, Perdew JP, Jackson KA. Density-related properties from self-interaction corrected density functional theory calculations. The Journal of Chemical Physics. 154: 024102. PMID 33445898 DOI: 10.1063/5.0034545  0.327
2020 Akter S, Yamamoto Y, Diaz CM, Jackson KA, Zope RR, Baruah T. Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods. The Journal of Chemical Physics. 153: 164304. PMID 33138422 DOI: 10.1063/5.0025601  0.344
2020 Yamamoto Y, Salcedo A, Diaz CM, Alam MS, Baruah T, Zope RR. Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA. Physical Chemistry Chemical Physics : Pccp. PMID 32760934 DOI: 10.1039/D0Cp02717K  0.484
2020 Sharkas K, Wagle K, Santra B, Akter S, Zope RR, Baruah T, Jackson KA, Perdew JP, Peralta JE. Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America. PMID 32393631 DOI: 10.1073/Pnas.1921258117  0.386
2020 Yamamoto Y, Romero S, Baruah T, Zope RR. Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 152: 174112. PMID 32384855 DOI: 10.1063/5.0004738  0.435
2020 Vargas J, Ufondu P, Baruah T, Yamamoto Y, Jackson KA, Zope RR. Importance of self-interaction-error removal in density functional calculations on water cluster anions. Physical Chemistry Chemical Physics : Pccp. PMID 31898696 DOI: 10.1039/C9Cp06106A  0.431
2019 Zope RR, Yamamoto Y, Diaz CM, Baruah T, Peralta JE, Jackson KA, Santra B, Perdew JP. A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 151: 214108. PMID 31822080 DOI: 10.1063/1.5129533  0.464
2019 Johnson AI, Withanage KPK, Sharkas K, Yamamoto Y, Baruah T, Zope RR, Peralta JE, Jackson KA. The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. The Journal of Chemical Physics. 151: 174106. PMID 31703485 DOI: 10.1063/1.5125205  0.485
2019 Yamamoto Y, Diaz CM, Basurto L, Jackson KA, Baruah T, Zope RR. Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional. The Journal of Chemical Physics. 151: 154105. PMID 31640373 DOI: 10.1063/1.5120532  0.691
2019 Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, ... ... Baruah T, et al. Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102. PMID 31067878 DOI: 10.1063/1.5087065  0.506
2019 Withanage KPK, Akter S, Shahi C, Joshi RP, Diaz C, Yamamoto Y, Zope R, Baruah T, Perdew JP, Peralta JE, Jackson KA. Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction Physical Review A. 100. DOI: 10.1103/Physreva.100.012505  0.338
2018 Trepte K, Schwalbe S, Hahn T, Kortus J, Kao DY, Yamamoto Y, Baruah T, Zope RR, Withanage KPK, Peralta JE, Jackson KA. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of Computational Chemistry. PMID 30589095 DOI: 10.1002/Jcc.25767  0.356
2018 Sharkas K, Li L, Trepte K, Withanage KPK, Joshi RP, Zope RR, Baruah T, Johnson JK, Jackson KA, Peralta JE. Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation. The Journal of Physical Chemistry. A. PMID 30412407 DOI: 10.1021/Acs.Jpca.8B09940  0.323
2018 Joshi RP, Trepte K, Withanage KPK, Sharkas K, Yamamoto Y, Basurto L, Zope RR, Baruah T, Jackson KA, Peralta JE. Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings. The Journal of Chemical Physics. 149: 164101. PMID 30384709 DOI: 10.1063/1.5050809  0.64
2018 Amerikheirabadi F, Diaz C, Mohan N, Zope RR, Baruah T. A DFT analysis of the ground and charge-transfer excited states of ScN@I-C fullerene coupled with metal-free and zinc-phthalocyanine. Physical Chemistry Chemical Physics : Pccp. PMID 30288541 DOI: 10.1039/C8Cp03849J  0.556
2018 Torres I, Ruiz M, Phan H, Dominguez N, Garcia J, Nguyen TQ, Evans H, Resendiz MJ, Baruah T, Metta A, Arif A, Noveron JC. Mesomorphic Behavior in Silver(I) -(4-Pyridyl) Benzamide with Aromatic π⁻π Stacking Counterions. Materials (Basel, Switzerland). 11. PMID 30205605 DOI: 10.3390/Ma11091666  0.346
2018 Withanage KPK, Trepte K, Peralta JE, Baruah T, Zope R, Jackson KA. On the question of the total energy in the Fermi-Löwdin orbital self-interaction correction method. Journal of Chemical Theory and Computation. PMID 29986131 DOI: 10.1021/Acs.Jctc.8B00344  0.377
2018 Bhusal S, Baruah T, Yamamoto Y, Zope RR. Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc2 N@C2n (2n = 70, 76, 78, 80) International Journal of Quantum Chemistry. 118: e25785. DOI: 10.1002/Qua.25785  0.312
2017 Bhusal S, Lopez JAR, Reveles JU, Baruah T, Zope RR. Electronic and Structural Study of Zn​xS​x [​x = 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures. The Journal of Physical Chemistry. A. PMID 28418252 DOI: 10.1021/Acs.Jpca.6B12172  0.326
2017 Kao D, Pederson M, Hahn T, Baruah T, Liebing S, Kortus J. The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme Magnetochemistry. 3: 31. DOI: 10.3390/Magnetochemistry3040031  0.385
2017 Cowart JS, Liman C, Garnica A, Page ZA, Lim E, Zope RR, Baruah T, Hawker CJ, Chabinyc ML. Donor-fullerene dyads for energy cascade organic solar cells Inorganica Chimica Acta. 468: 192-202. DOI: 10.1016/J.Ica.2017.07.008  0.318
2017 Reveles JU, KC G, Baruah T, Zope RR. Diels-Alder addition to H2O@C60 an electronic and structural study Chemical Physics Letters. 685: 198-204. DOI: 10.1016/J.Cplett.2017.07.062  0.349
2016 Pederson MR, Baruah T, Kao DY, Basurto L. Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules. The Journal of Chemical Physics. 144: 164117. PMID 27131541 DOI: 10.1063/1.4947042  0.703
2016 Baruah T, Garnica A, Paggen M, Basurto L, Zope RR. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT. The Journal of Chemical Physics. 144: 144304. PMID 27083718 DOI: 10.1063/1.4944469  0.714
2016 Bhusal S, Zope RR, Bhatta S, Baruah T. Electronic and Optical Properties of VSc2N@C68 Fullerene The Journal of Physical Chemistry C. 120: 27813-27819. DOI: 10.1021/Acs.Jpcc.6B08904  0.39
2016 Reveles JU, Karle NN, Baruah T, Zope RR. Electronic and Structural Properties of C60 and Sc3N@C80 Supported on Graphene Nanoflakes The Journal of Physical Chemistry C. 120: 26083-26092. DOI: 10.1021/Acs.Jpcc.6B07405  0.351
2016 Basurto L, Zope RR, Baruah T. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna Chemical Physics. 469: 1-8. DOI: 10.1016/J.Chemphys.2016.02.001  0.719
2015 Zope RR, Bhusal S, Basurto L, Baruah T, Jackson K. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions. The Journal of Chemical Physics. 143: 084306. PMID 26328842 DOI: 10.1063/1.4928079  0.654
2015 Basurto L, Amerikheirabadi F, Zope R, Baruah T. The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (I(h)) fullerenes-Zn-tetraphenyl porphyrin dyads. Physical Chemistry Chemical Physics : Pccp. 17: 5832-9. PMID 25631359 DOI: 10.1039/C4Cp04583A  0.741
2015 Pederson MR, Baruah T. Self-Interaction Corrections Within the Fermi-Orbital-Based Formalism Advances in Atomic, Molecular and Optical Physics. 64: 153-170. DOI: 10.1016/bs.aamop.2015.06.005  0.345
2014 Olguin M, Basurto L, Zope RR, Baruah T. The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C60 molecular triad. The Journal of Chemical Physics. 140: 204309. PMID 24880282 DOI: 10.1063/1.4876075  0.742
2013 Olguin M, Zope RR, Baruah T. Effect of geometrical orientation on the charge-transfer energetics of supramolecular (tetraphenyl)-porphyrin∕C60 dyads. The Journal of Chemical Physics. 138: 074306. PMID 23445008 DOI: 10.1063/1.4790623  0.742
2012 Zope RR, Olguin M, Baruah T. Charge transfer excitations in cofacial fullerene-porphyrin complexes. The Journal of Chemical Physics. 137: 084317. PMID 22938243 DOI: 10.1063/1.4739272  0.763
2012 Baruah T, Olguin M, Zope RR. Charge transfer excited state energies by perturbative delta self consistent field method. The Journal of Chemical Physics. 137: 084316. PMID 22938242 DOI: 10.1063/1.4739269  0.764
2012 Hikmat BC, Baruah T, Zope RR. Low-lying planar isomers of neutral and charged B 22 clusters Journal of Physics B: Atomic, Molecular and Optical Physics. 45. DOI: 10.1088/0953-4075/45/22/225101  0.331
2011 Olguin M, Baruah T, Zope RR. Calcium coated B80 fullerene: A study on various coating configurations of B80 Chemical Physics Letters. 514: 66-69. DOI: 10.1016/J.Cplett.2011.07.094  0.673
2010 Zope RR, Baruah T, Richardson SL, Pederson MR, Dunlap BI. Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14. The Journal of Chemical Physics. 133: 034301. PMID 20649324 DOI: 10.1063/1.3459056  0.398
2009 Baruah T, Pederson MR. DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad. Journal of Chemical Theory and Computation. 5: 834-43. PMID 26609590 DOI: 10.1021/ct900024f  0.495
2009 Zope RR, Baruah T, Lau KC, Liu AY, Pederson MR, Dunlap BI. Boron fullerenes: From B80 to hole doped boron sheets Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.161403  0.33
2009 Spallanzani N, Rozzi CA, Varsano D, Baruah T, Pederson MR, Manghi F, Rubio A. Photoexcitation of a light-harvesting supramolecular triad: A time-dependent DFT study Journal of Physical Chemistry B. 113: 5345-5349. DOI: 10.1021/Jp900820Q  0.376
2008 Baruah T, Pederson MR, Zope RR. Vibrational stability and electronic structure of a B80 fullerene Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.045408  0.319
2008 Zope RR, Baruah T, Pederson MR, Dunlap BI. Static dielectric response of icosahedral fullerenes from C60 to C2160 characterized by an all-electron density functional theory Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.115452  0.405
2006 Baruah T, Pederson MR. Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad. The Journal of Chemical Physics. 125: 164706. PMID 17092119 DOI: 10.1063/1.2360265  0.341
2006 Pederson MR, Anderson WA, Baruah T, Powell BJ. Massively parallel simulations on light-induced charge transfer in molecules Proceedings - Hpcmp Users Group Conference, Ugc 2006. 197-204. DOI: 10.1109/HPCMP-UGC.2006.44  0.446
2005 Baruah T, Pederson MR, Anderson WL. Massively parallel simulation of light harvesting in an organic molecular triad Department of Defense High Performance Computing Modernization Program: Proceedings of the Hpcmp Users Group Conference 2005. 2005: 11-17. DOI: 10.1109/DODUGC.2005.39  0.372
2004 Baruah T, Zope RR, Richardson SL, Pederson MR. Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As20, As @ Ni12, and As @ Ni12 @ As20 clusters. The Journal of Chemical Physics. 121: 11007-15. PMID 15634050 DOI: 10.1063/1.1803539  0.339
2004 Powell BJ, Baruah T, Bernstein N, Brake K, McKenzie RH, Meredith P, Pederson MR. A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers Journal of Chemical Physics. 120: 8608-8615. PMID 15267788 DOI: 10.1063/1.1690758  0.374
2004 Baruah T, Kortus J, Pederson MR, Wesołowski R, Haraldsen JT, Musfeldt JL, North JM, Zipse D, Dalal NS. Understanding the electronic structure, optical, and vibrational properties of the Fe8Br8 single-molecule magnet Physical Review B - Condensed Matter and Materials Physics. 70: 1-9. DOI: 10.1103/Physrevb.70.214410  0.311
2004 Jones NO, Khanna SN, Baruah T, Pederson MR. Classical Stern-Gerlach profiles of Mn5 and Mn6 clusters Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.045416  0.312
2003 Baruah T, Zope RR, Richardson SL, Pederson MR. Electronic structure and rebonding in the onionlike As @ Ni12 @ As20 cluster Physical Review B - Condensed Matter and Materials Physics. 68: 2414041-2414044. DOI: 10.1103/Physrevb.68.241404  0.379
2003 Baruah T, Pederson MR. Density functional study of the conformers of Co4-based single-molecule magnet International Journal of Quantum Chemistry. 93: 324-331. DOI: 10.1002/qua.10491  0.33
2002 Baruah T, Pederson MR, Lyn ML, Castleman AW. Predicted infrared and Raman spectra for neutral Ti8C12 isomers Physical Review a - Atomic, Molecular, and Optical Physics. 66. DOI: 10.1103/PhysRevA.66.053201  0.328
1999 Baruah T, Zope RR, Kshirsagar A. Full-potential LAPW calculation of electron momentum density and related properties of Li Physical Review B - Condensed Matter and Materials Physics. 60: 10770-10775.  0.311
Show low-probability matches.