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Duminda Ranasinghe - Publications

Affiliations: 
2011-2015 Chemistry Wesleyan University, Middletown, CT, United States 
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22 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 Wu H, Payne AM, Pang HW, Menon A, Grambow CA, Ranasinghe DS, Dong X, Grinberg Dana A, Green WH. Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions. The Journal of Physical Chemistry. A. PMID 38752854 DOI: 10.1021/acs.jpca.4c00949  0.71
2022 Wu H, Grinberg Dana A, Ranasinghe DS, Pickard FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing. Molecular Pharmaceutics. PMID 35435696 DOI: 10.1021/acs.molpharmaceut.2c00043  0.462
2021 Grinberg Dana A, Wu H, Ranasinghe DS, Pickard FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Kinetic Modeling of API Oxidation: (1) The AIBN/HO/CHOH Radical "Soup". Molecular Pharmaceutics. PMID 34236207 DOI: 10.1021/acs.molpharmaceut.1c00261  0.555
2020 Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208. PMID 34163985 DOI: 10.1039/d0sc04823b  0.657
2020 Bartlett RJ, Park YC, Bauman NP, Melnichuk A, Ranasinghe D, Ravi M, Perera A. Index of multi-determinantal and multi-reference character in coupled-cluster theory. The Journal of Chemical Physics. 153: 234103. PMID 33353328 DOI: 10.1063/5.0029339  0.69
2020 Dong X, Ninnemann E, Ranasinghe DS, Laich A, Greene R, Vasu SS, Green WH. Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis Combustion and Flame. 216: 280-292. DOI: 10.1016/J.Combustflame.2020.03.001  0.709
2019 Ranasinghe DS, Margraf JT, Perera A, Bartlett RJ. Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals. The Journal of Chemical Physics. 150: 074108. PMID 30795671 DOI: 10.1063/1.5084728  0.703
2018 Lutz JJ, Duan XF, Ranasinghe DS, Jin Y, Margraf JT, Perera A, Burggraf LW, Bartlett RJ. Valence and charge-transfer optical properties for some SiC (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy. The Journal of Chemical Physics. 148: 174309. PMID 29739206 DOI: 10.1063/1.5022701  0.695
2018 Craig SM, Johnson CJ, Ranasinghe DS, Perera A, Bartlett RJ, Berman MR, Johnson MA. Vibrational Characterization of Radical Ion Adducts Between Imidazole and CO. The Journal of Physical Chemistry. A. PMID 29608067 DOI: 10.1021/Acs.Jpca.8B01883  0.425
2017 Ranasinghe DS, Perera A, Bartlett RJ. A note on the accuracy of KS-DFT densities. The Journal of Chemical Physics. 147: 204103. PMID 29195287 DOI: 10.1063/1.5001939  0.437
2017 Margraf JT, Ranasinghe DS, Bartlett RJ. Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets. Physical Chemistry Chemical Physics : Pccp. PMID 28361143 DOI: 10.1039/C7Cp00757D  0.697
2017 Ranasinghe DS, Margraf JT, Jin Y, Bartlett RJ. Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error? The Journal of Chemical Physics. 146: 034102. PMID 28109216 DOI: 10.1063/1.4973727  0.651
2017 Bartlett RJ, Ranasinghe DS. The power of exact conditions in electronic structure theory Chemical Physics Letters. 669: 54-70. DOI: 10.1016/J.Cplett.2016.12.017  0.409
2016 Byrd JN, Lutz JJ, Jin Y, Ranasinghe DS, Montgomery JA, Perera A, Duan XF, Burggraf LW, Sanders BA, Bartlett RJ. Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks. The Journal of Chemical Physics. 145: 024312. PMID 27421410 DOI: 10.1063/1.4955196  0.728
2015 Ranasinghe DS, Frisch MJ, Petersson GA. A density functional for core-valence correlation energy. The Journal of Chemical Physics. 143: 214111. PMID 26646873 DOI: 10.1063/1.4935973  0.638
2015 Ranasinghe DS, Frisch MJ, Petersson GA. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar. The Journal of Chemical Physics. 143: 214110. PMID 26646872 DOI: 10.1063/1.4935972  0.607
2014 Ranasinghe DS, Barnes EC. An efficient extrapolation to the (T)/CBS limit. The Journal of Chemical Physics. 140: 184116. PMID 24832262 DOI: 10.1063/1.4873136  0.665
2014 Ranasinghe DS, Barnes EC. An efficient extrapolation to the (T)/CBS limit Journal of Chemical Physics. 140. DOI: 10.1063/1.4873136  0.6
2013 Ranasinghe DS, Petersson GA. CCSD(T)/CBS atomic and molecular benchmarks for H through Ar. The Journal of Chemical Physics. 138: 144104. PMID 24981525 DOI: 10.1063/1.4798707  0.645
2013 Dobek FJ, Ranasinghe DS, Throssell K, Petersson GA. Evaluation of the heats of formation of corannulene and C60 by means of inexpensive theoretical procedures. The Journal of Physical Chemistry. A. 117: 4726-30. PMID 23675698 DOI: 10.1021/Jp404158V  0.596
2013 Ranasinghe DS, Petersson GA. CCSD(T)CBS atomic and molecular benchmarks for H through Ar Journal of Chemical Physics. 138. DOI: 10.1063/1.4798707  0.568
2013 Dobek FJ, Ranasinghe DS, Throssell K, Petersson GA. Evaluation of the heats of formation of corannulene and C60 by means of inexpensive theoretical procedures Journal of Physical Chemistry A. 117: 4726-4730. DOI: 10.1021/jp404158v  0.534
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