Search Results - "Ranasinghe, Duminda S."

Kinetics of the Reactions of Ozone with Halogen Atoms in the Stratosphere by Vijayakumar, S., Ranasinghe, Duminda S., Wilmouth, David M.

“…It is well established that reaction cycles involving inorganic halogens contribute to the depletion of ozone in the atmosphere. Here, the kinetics of O3 with…”
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Evaluation of the Heats of Formation of Corannulene and C60 by Means of Inexpensive Theoretical Procedures by Dobek, Frank J, Ranasinghe, Duminda S, Throssell, Kyle, Petersson, George A

“…Inexpensive ab initio procedures that employ homologous sequences of isodesmic reactions for the calculation of enthalpies of formation of moderate-sized…”
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Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis by Dong, Xiaorui, Ninnemann, Erik, Ranasinghe, Duminda S., Laich, Andrew, Greene, Robert, Vasu, Subith S., Green, William H.

“…Cyclopentanone (CPO) is a promising biofuel for spark-ignition engines due to its ring strain and high auto-ignition resistance. Understanding CPO…”
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Toward Accurate Quantum Mechanical Thermochemistry: (1) Extensible Implementation and Comparison of Bond Additivity Corrections and Isodesmic Reactions by Wu, Haoyang, Payne, A. Mark, Pang, Hao-Wei, Menon, Angiras, Grambow, Colin A., Ranasinghe, Duminda S., Dong, Xiaorui, Grinberg Dana, Alon, Green, William H.

“…Obtaining accurate enthalpies of formation of chemical species, ΔH f, often requires empirical corrections that connect the results of quantum mechanical (QM)…”
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Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing by Wu, Haoyang, Grinberg Dana, Alon, Ranasinghe, Duminda S, Pickard, Frank C, Wood, Geoffrey P. F, Zelesky, Todd, Sluggett, Gregory W, Mustakis, Jason, Green, William H

“…Gauging the chemical stability of active pharmaceutical ingredients (APIs) is critical at various stages of pharmaceutical development to identify potential…”
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Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup” by Grinberg Dana, Alon, Wu, Haoyang, Ranasinghe, Duminda S, Pickard, Frank C, Wood, Geoffrey P. F, Zelesky, Todd, Sluggett, Gregory W, Mustakis, Jason, Green, William H

“…Stress testing of active pharmaceutical ingredients (API) is an important tool used to gauge chemical stability and identify potential degradation products…”
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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software by Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.

“…The open‐source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of…”
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Kinetic Modeling of API Oxidation: (1) The AIBN/H 2 O/CH 3 OH Radical "Soup" by Grinberg Dana, Alon, Wu, Haoyang, Ranasinghe, Duminda S, Pickard, 4th, Frank C, Wood, Geoffrey P F, Zelesky, Todd, Sluggett, Gregory W, Mustakis, Jason, Green, William H

“…Stress testing of active pharmaceutical ingredients (API) is an important tool used to gauge chemical stability and identify potential degradation products…”
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Vibrational Characterization of Radical Ion Adducts between Imidazole and CO2 by Craig, Stephanie M, Johnson, Christopher J, Ranasinghe, Duminda S, Perera, Ajith, Bartlett, Rodney J, Berman, Michael R, Johnson, Mark A

“…We address the molecular level origins of the dramatic difference in the catalytic mechanisms of CO2 activation by the seemingly similar molecules pyridine…”
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Vibrational Characterization of Radical Ion Adducts between Imidazole and CO 2 by Craig, Stephanie M, Johnson, Christopher J, Ranasinghe, Duminda S, Perera, Ajith, Bartlett, Rodney J, Berman, Michael R, Johnson, Mark A

“…We address the molecular level origins of the dramatic difference in the catalytic mechanisms of CO activation by the seemingly similar molecules pyridine (Py)…”
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The power of exact conditions in electronic structure theory by Bartlett, Rodney J., Ranasinghe, Duminda S.

“…[Display omitted] •A ‘consistent’ KS-DFT obtained by insisting IP condition for all occupied orbitals.•IP condition fixes Kohn-Sham potential for each…”
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Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column by Pang, Hao-Wei, Forsuelo, Michael, Dong, Xiaorui, Hawtof, Ryan E., Ranasinghe, Duminda S., Green, William H.

“…Polymer fouling is a ubiquitous but unsolved problem in the separation train downstream of a steam cracker. A mechanistic understanding of polymer fouling…”
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Multiscale Modeling and Characterization of Radical-Initiated Modification of Molten Polyolefins by Zou, Weizhong, Tupper, Amber, Rebello, Nathan J., Ranasinghe, Duminda S., Green, William H., Couch, Christopher, Olsen, Bradley D.

“…Multiscale approaches for peroxide-initiated grafting of vinyl alkoxy silane (VAOS) monomers to polyolefins have been investigated to develop a mechanistic…”
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Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis by Dong, Xiaorui, Ninnemann, Erik, Ranasinghe, Duminda S., Laich, Andrew, Greene, Robert, Vasu, Subith S., Green, William H.

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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software by Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.

“…Abstract The open‐source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of…”
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Evaluation of the Heats of Formation of Corannulene and C 60 by Means of Inexpensive Theoretical Procedures by Dobek, Frank J., Ranasinghe, Duminda S., Throssell, Kyle, Petersson, George A.

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Evaluation of the Heats of Formation of Corannulene and C sub(60) by Means of Inexpensive Theoretical Procedures by Dobek, Frank J, Ranasinghe, Duminda S, Throssell, Kyle, Petersson, George A

“…Inexpensive ab initio procedures that employ homologous sequences of isodesmic reactions for the calculation of enthalpies of formation of moderate-sized…”
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Predictive coupled-cluster isomer orderings for some Si_n$C_m$ ($m, n\le 12$) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks by Byrd, Jason N, Lutz, Jesse J, Jin, Yifan, Ranasinghe, Duminda S, MontgomeryJr, John A, Perera, Ajith, Duan, Xiaofeng F, Burggraf, Larry W, Sanders, Beverly A, Bartlett, Rodney J

“…The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC…”
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