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Joseph S. Francisco - Publications

Affiliations: 
Chemistry Purdue University, West Lafayette, IN, United States 
Area:
spectroscopy, kinetics and photochemistry of novel transient species in the gas phase
Website:
http://www.chem.purdue.edu/people/faculty/faculty.asp?itemID=32
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Year Citation  Score
2024 Xue J, Shao X, Li J, Li J, Trabelsi T, Francisco JS, Zeng X. Observation of the Water-HNSO Complex. Journal of the American Chemical Society. PMID 38359146 DOI: 10.1021/jacs.3c13127  0.337
2024 Yuan DF, Liu Y, Trabelsi T, Zhang YR, Li J, Francisco JS, Guo H, Wang LS. Probing the dynamics and bottleneck of the key atmospheric SO oxidation reaction by the hydroxyl radical. Proceedings of the National Academy of Sciences of the United States of America. 121: e2314819121. PMID 38285944 DOI: 10.1073/pnas.2314819121  0.314
2023 Esposito VJ, Palmer CZ, Fortenberry RC, Francisco JS. Spectroscopy and Photochemistry of OAlNO and Implications for New Metal Chemistry in the Atmosphere. The Journal of Physical Chemistry. A. PMID 37647609 DOI: 10.1021/acs.jpca.3c04437  0.577
2023 Trabelsi T, Francisco JS. Spectroscopic characterization of [H, Cl, S, O] molecular system: Potential candidate for detection in Venus atmosphere. The Journal of Chemical Physics. 158. PMID 37129141 DOI: 10.1063/5.0146450  0.309
2023 Sun J, Zhang X, Du S, Pu J, Wang Y, Yuan Y, Qian L, Francisco JS. Charge Density Evolution Governing Interfacial Friction. Journal of the American Chemical Society. PMID 36811399 DOI: 10.1021/jacs.3c00335  0.41
2023 Li X, Lu B, Jiang J, Wang L, Trabelsi T, Francisco JS, Fang W, Zhou M, Zeng X. Water Complex of Imidogen. Journal of the American Chemical Society. PMID 36633923 DOI: 10.1021/jacs.2c12808  0.43
2022 Wu Z, Shao X, Zhu B, Wang L, Lu B, Trabelsi T, Francisco JS, Zeng X. Spectroscopic characterization of two peroxyl radicals during the O-oxidation of the methylthio radical. Communications Chemistry. 5: 19. PMID 36697894 DOI: 10.1038/s42004-022-00637-z  0.301
2022 Li B, Kumar M, Zhou C, Li L, Francisco JS. Mechanistic Insights into Criegee Intermediate-Hydroperoxyl Radical Chemistry. Journal of the American Chemical Society. PMID 35921588 DOI: 10.1021/jacs.2c05346  0.305
2022 Yuan DF, Trabelsi T, Zhang YR, Francisco JS, Wang LS. Probing the Electronic Structure and Bond Dissociation of SO and SO Using High-Resolution Cryogenic Photoelectron Imaging. Journal of the American Chemical Society. 144: 13740-13747. PMID 35857818 DOI: 10.1021/jacs.2c04698  0.442
2022 Sun J, Cheng Z, Huang Q, He H, Francisco JS, Du S. Universal Principle for Large-Scale Production of a High-Quality Two-Dimensional Monolayer via Positive Charge-Driven Exfoliation. The Journal of Physical Chemistry Letters. 6597-6603. PMID 35833746 DOI: 10.1021/acs.jpclett.2c01403  0.376
2022 Palmer CZ, Fortenberry RC, Francisco JS. Spectral Signatures of Hydrogen Thioperoxide (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in the Dense ISM. Molecules (Basel, Switzerland). 27. PMID 35630675 DOI: 10.3390/molecules27103200  0.574
2022 Hansen AS, Qian Y, Sojdak CA, Kozlowski MC, Esposito VJ, Francisco JS, Klippenstein SJ, Lester MI. Rapid Allylic 1,6 H-Atom Transfer in an Unsaturated Criegee Intermediate. Journal of the American Chemical Society. 144: 5945-5955. PMID 35344666 DOI: 10.1021/jacs.2c00055  0.325
2021 Lu B, Trabelsi T, Esposito VJ, Fortenberry RC, Francisco JS, Zeng X. Spectroscopic Characterization of HSO and HOSO Intermediates Involved in SO Geoengineering. The Journal of Physical Chemistry. A. 125: 10615-10621. PMID 34890193 DOI: 10.1021/acs.jpca.1c09311  0.559
2021 Fortenberry RC, Francisco JS. Anharmonic fundamental vibrational frequencies and spectroscopic constants of the potential HSO radical astromolecule. The Journal of Chemical Physics. 155: 114301. PMID 34551550 DOI: 10.1063/5.0062560  0.582
2021 Wei B, Fu Z, Legut D, Germann TC, Du S, Zhang H, Francisco JS, Zhang R. Rational Design of Highly Stable and Active MXene-Based Bifunctional ORR/OER Double-Atom Catalysts. Advanced Materials (Deerfield Beach, Fla.). e2102595. PMID 34342921 DOI: 10.1002/adma.202102595  0.395
2020 Fortenberry RC, Trabelsi T, Francisco JS. Anharmonic Frequencies and Spectroscopic Constants of OAlOH and AlOH: Strong Bonding but Unhindered Motion. The Journal of Physical Chemistry. A. PMID 33044814 DOI: 10.1021/acs.jpca.0c07945  0.595
2020 Chen T, Wan Z, Trabelsi T, Zhu C, Francisco JS. Mechanisms of Acid-Promoted N2 and N2O Generation from NH2NO and NH2NO2. The Journal of Physical Chemistry. A. PMID 32806894 DOI: 10.1021/Acs.Jpca.0C06417  0.396
2020 Burkholder JB, Marshall P, Bera PP, Francisco JS, Lee TJ. Climate Metrics for C1-C4 Hydrofluorocarbons (HFCs). The Journal of Physical Chemistry. A. PMID 32392415 DOI: 10.1021/Acs.Jpca.0C02679  0.45
2020 Trabelsi T, Francisco JS. Spectroscopic characterization of the first excited state and photochemistry of the HO radical. The Journal of Chemical Physics. 152: 064304. PMID 32061237 DOI: 10.1063/1.5134838  0.304
2020 Bai X, Zha XH, Qiao Y, Qiu N, Zhang Y, Luo K, He J, Li Q, Huang Q, Francisco JS, Lin CT, Du S. Two-dimensional semiconducting LuCT (T = F, OH) MXene with low work function and high carrier mobility. Nanoscale. PMID 31994570 DOI: 10.1039/C9Nr10806H  0.417
2020 Yu X, Liu Y, Du S, Zheng X, Zhu J, Xu H, Zhang J, Du S, Zeng X, Francisco JS, Jin C, Zhao Y, Li H. CH4 Gas Extraction by CO2: Substitution in Clathrate Hydrate through Bimolecular Iteration Chinese Physics Letters. 37: 048201. DOI: 10.1088/0256-307X/37/4/048201  0.475
2019 Trabelsi T, Davis MC, Fortenberry RC, Francisco JS. Spectroscopic investigation of [Al,N,C,O] refractory molecules. The Journal of Chemical Physics. 151: 244303. PMID 31893878 DOI: 10.1063/1.5125268  0.608
2019 Li Y, Lu J, Li M, Chang K, Zha X, Zhang Y, Chen K, Persson POÅ, Hultman L, Eklund P, Du S, Francisco JS, Chai Z, Huang Z, Huang Q. Multielemental single-atom-thick layers in nanolaminated V(Sn, ) C ( = Fe, Co, Ni, Mn) for tailoring magnetic properties. Proceedings of the National Academy of Sciences of the United States of America. PMID 31879341 DOI: 10.1073/Pnas.1916256117  0.394
2019 Yang J, Li L, Shixian W, Li H, Francisco JS, Zeng XC, Gao Y. Unraveling a New Chemical Mechanism of Missing Sulfate Formation in Aerosol Haze : Gaseous NO2 with aqueous HSO3-/SO32. Journal of the American Chemical Society. PMID 31722172 DOI: 10.1021/Jacs.9B08503  0.309
2019 Fu Z, Wang N, Legut D, Si C, Zhang Q, Du S, Germann TC, Francisco JS, Zhang R. Rational Design of Flexible Two-Dimensional MXenes with Multiple Functionalities. Chemical Reviews. PMID 31710485 DOI: 10.1021/Acs.Chemrev.9B00348  0.405
2019 Fortenberry RC, Trabelsi T, Westbrook BR, Del Rio WA, Francisco JS. Molecular oxygen generation from the reaction of water cations with oxygen atoms. The Journal of Chemical Physics. 150: 201103. PMID 31153175 DOI: 10.1063/1.5102073  0.584
2019 Anglada JM, Martins-Costa MTC, Francisco JS, Ruiz-López MF. Triplet state promoted reaction of SO with HO by competition between proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) processes. Physical Chemistry Chemical Physics : Pccp. PMID 31025661 DOI: 10.1039/C9Cp01105F  0.308
2019 Hoehn RD, Francisco JS, Kais S, Kachmar A. Role of Water on the Rotational Dynamics of the Organic Methylammonium Cation: A First Principles Analysis. Scientific Reports. 9: 668. PMID 30679543 DOI: 10.1038/S41598-018-36900-4  0.373
2018 Fu Z, Zhang S, Legut D, Germann TC, Si C, Du S, Francisco JS, Zhang R. A synergetic stabilization and strengthening strategy for two-dimensional ordered hybrid transition metal carbides. Physical Chemistry Chemical Physics : Pccp. PMID 30475359 DOI: 10.1039/C8Cp06458J  0.41
2018 Westbrook BR, Dreux KM, Tschumper GS, Francisco JS, Fortenberry RC. Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide. Physical Chemistry Chemical Physics : Pccp. PMID 30298145 DOI: 10.1039/C8Cp05378B  0.577
2018 Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-Lopez MF. Photochemistry of SO at the air-water interface. A source of OH and HOSO radicals. Journal of the American Chemical Society. PMID 30226769 DOI: 10.1021/Jacs.8B07845  0.411
2018 Trabelsi T, Al-Mogren MM, Hochlaf M, Francisco JS. Mechanistic study of the photoexcitation, photoconversion, and photodissociation of CS. The Journal of Chemical Physics. 149: 064304. PMID 30111147 DOI: 10.1063/1.5040141  0.342
2018 Li H, Zhong J, Vehkamaki H, Kurtén T, Wang W, Ge M, Zhang S, Li Z, Zhang X, Francisco JS, Zeng XC. Self-Catalytic Reaction of SO3 and NH3 to Produce Sulfamic Acid and Its Implication to Atmospheric Particle Formation. Journal of the American Chemical Society. PMID 30088767 DOI: 10.1021/Jacs.8B04928  0.344
2018 Wu Z, Song C, Liu J, Lu B, Lu Y, Trabelsi T, Francisco JS, Zeng X. Photochemistry of OPN: Formation of Cyclic PON and Reversible Combination with Carbon Monoxide. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29978924 DOI: 10.1002/Chem.201803383  0.301
2018 Kumar M, Zhong J, Zeng XC, Francisco JS. Criegee intermediate inside fullerene cage: Evidence for size-dependent reactivity. The Journal of Chemical Physics. 148: 244301. PMID 29960314 DOI: 10.1063/1.5024786  0.33
2018 Arathala P, Kumar M, Francisco JS, Sinha A. Organic Acid Formation from the Atmospheric Oxidation of Gem Diols: Reaction Mechanism, Energetics, and Rates. The Journal of Physical Chemistry. A. PMID 29957938 DOI: 10.1021/Acs.Jpca.8B01773  0.454
2018 Li L, Duan Z, Li H, Zhu C, Henkelman G, Francisco JS, Zeng XC. Formation of HONO from the NH-promoted hydrolysis of NO dimers in the atmosphere. Proceedings of the National Academy of Sciences of the United States of America. PMID 29941594 DOI: 10.1073/Pnas.1807719115  0.421
2018 Fu Z, Legut D, Germann TC, Si C, Du S, Francisco JS, Zhang R. Phonon-mediated stabilization and softening of 2D transition metal carbides: case studies of TiCO and MoCO. Physical Chemistry Chemical Physics : Pccp. PMID 29766161 DOI: 10.1039/C8Cp00752G  0.42
2018 Fortenberry RC, Trabelsi T, Francisco JS. Hydrogen Sulfide as a Scavenger of Sulfur Atomic Cation. The Journal of Physical Chemistry. A. PMID 29750523 DOI: 10.1021/Acs.Jpca.8B02923  0.595
2018 Trabelsi T, Hochlaf M, Francisco JS. Toward the detection of the triatomic negative ion SPN: Spectroscopy and potential energy surfaces. The Journal of Chemical Physics. 148: 164305. PMID 29716237 DOI: 10.1063/1.5029275  0.374
2018 Zha XH, Ren JC, Feng L, Bai X, Luo K, Zhang Y, He J, Huang Q, Francisco JS, Du S. Bipolar magnetic semiconductors among intermediate states during the conversion from ScC(OH) to ScCO MXene. Nanoscale. PMID 29708262 DOI: 10.1039/C8Nr01292J  0.466
2018 Kumar M, Li H, Zhang X, Zeng XC, Francisco JS. Nitric Acid-Amine Chemistry in the Gas Phase and at the Air-Water Interface. Journal of the American Chemical Society. PMID 29689155 DOI: 10.1021/Jacs.8B03300  0.301
2018 Zhong J, Kumar M, Francisco JS, Zeng XC. Insight into Chemistry on Cloud/Aerosol Water Surfaces. Accounts of Chemical Research. PMID 29633837 DOI: 10.1021/Acs.Accounts.8B00051  0.372
2018 Dong X, Deng G, Wu Z, Xu J, Lu B, Trabelsi T, Francisco JS, Zeng X. Spectroscopic Identification of H2NSO and syn- and anti-HNSOH Radicals. Angewandte Chemie (International Ed. in English). PMID 29578623 DOI: 10.1002/Anie.201802738  0.347
2018 Kumar M, Zhong J, Zeng XC, Francisco JS. Reaction of Criegee Intermediate with Nitric Acid at the Air-Water Interface. Journal of the American Chemical Society. PMID 29564890 DOI: 10.1021/Jacs.8B01191  0.38
2018 Kumar M, Trabelsi T, Francisco JS. Can Urea Be a Seed for Aerosol Particle Formation in Air? The Journal of Physical Chemistry. A. PMID 29522335 DOI: 10.1021/Acs.Jpca.8B02189  0.339
2018 Cheraki M, Al-Mogren MM, Chambaud G, Francisco JS, Hochlaf M. On the Identification of Key Intermediates During the NO and HS Crosstalk Signaling Pathways. The Journal of Physical Chemistry. A. PMID 29488763 DOI: 10.1021/Acs.Jpca.7B11821  0.363
2018 Trabelsi T, Al Mogren MM, Hochlaf M, Francisco JS. Electronic and spectroscopic characterizations of SNP isomers. The Journal of Chemical Physics. 148: 054305. PMID 29421883 DOI: 10.1063/1.5013208  0.333
2018 Anglada JM, Crehuet R, Adhikari S, Francisco JS, Xia Y. Reactivity of hydropersulfides toward the hydroxyl radical unraveled: disulfide bond cleavage, hydrogen atom transfer, and proton-coupled electron transfer. Physical Chemistry Chemical Physics : Pccp. PMID 29383342 DOI: 10.1039/C7Cp07570G  0.408
2018 Wu Z, Feng R, Xu J, Lu Y, Lu B, Yang T, Frenking G, Trabelsi T, Francisco JS, Zeng X. Photoinduced Sulfur-Nitrogen Bond Rotation and Thermal Nitrogen Inversion in Heterocumulene OSNSO. Journal of the American Chemical Society. PMID 29307182 DOI: 10.1021/Jacs.7B12622  0.316
2018 Trabelsi T, Francisco JS. Is AlOH the Astrochemical Reservoir Molecule of AlO?: Insights from Excited Electronic States The Astrophysical Journal. 863: 139. DOI: 10.3847/1538-4357/Aad5E0  0.357
2018 Fortenberry RC, Francisco JS. A Possible Progenitor of the Interstellar Sulfide Bond: Rovibrational Characterization of the Hydrogen Disulfide Cation HSSH+ The Astrophysical Journal. 856: 30. DOI: 10.3847/1538-4357/Aab3D6  0.565
2018 Xu J, Zhu C, Wang Y, Li H, Huang Y, Shen Y, Francisco JS, Zeng XC, Meng S. Water transport through subnanopores in the ultimate size limit: Mechanism from molecular dynamics Nano Research. 12: 587-592. DOI: 10.1007/S12274-018-2258-7  0.305
2017 Zhang H, Fu Z, Zhang R, Zhang Q, Tian H, Legut D, Germann TC, Guo Y, Du S, Francisco JS. Designing flexible 2D transition metal carbides with strain-controllable lithium storage. Proceedings of the National Academy of Sciences of the United States of America. PMID 29229853 DOI: 10.1073/Pnas.1717219115  0.421
2017 Martins-Costa MTC, Anglada JM, Francisco JS, Ruiz-López MF. Impacts of cloud water droplets on the OH production rate from peroxide photolysis. Physical Chemistry Chemical Physics : Pccp. 19: 31621-31627. PMID 29164201 DOI: 10.1039/C7Cp06813A  0.34
2017 Kumar M, Francisco JS. H-X (X=H, CH3, CH2F, CHF2, CF3, and SiH3) Bond Activation by Criegee Intermediates: A Theoretical Perspective. The Journal of Physical Chemistry. A. PMID 29160705 DOI: 10.1021/Acs.Jpca.7B10535  0.387
2017 Trabelsi T, Kumar M, Francisco JS. Substituent effects on the spectroscopic properties of Criegee intermediates. The Journal of Chemical Physics. 147: 164303. PMID 29096470 DOI: 10.1063/1.4998170  0.389
2017 Zhong J, Zhu C, Li L, Richmond GL, Francisco JS, Zeng XC. Interaction of SO2 with the Surface of Water Nanodroplet. Journal of the American Chemical Society. PMID 29083178 DOI: 10.1021/Jacs.7B09900  0.343
2017 Parandaman A, Tangtartharakul CB, Kumar M, Francisco JS, Sinha A. A Computational Study Investigating the Energetics and Kinetics of the HNCO + (CH3)2NH Reaction Catalyzed by a Single Water Molecule. The Journal of Physical Chemistry. A. PMID 29035060 DOI: 10.1021/Acs.Jpca.7B08657  0.428
2017 Trabelsi T, Kumar M, Francisco JS. How Does the Central Atom Substitution Impact the Properties of Criegee Intermediate? Insights from Multi-Reference Calculations. Journal of the American Chemical Society. PMID 29023119 DOI: 10.1021/Jacs.7B08412  0.374
2017 Fortenberry RC, Francisco JS, Lee TJ. Quantum Chemical Rovibrational Analysis of the HOSO Radical. The Journal of Physical Chemistry. A. PMID 28972756 DOI: 10.1021/Acs.Jpca.7B08121  0.699
2017 Kumar M, Zhong J, Francisco JS, Zeng XC. Criegee intermediate-hydrogen sulfide chemistry at the air/water interface. Chemical Science. 8: 5385-5391. PMID 28970917 DOI: 10.1039/C7Sc01797A  0.373
2017 Artiglia L, Edebeli J, Orlando F, Chen S, Lee MT, Corral Arroyo P, Gilgen A, Bartels-Rausch T, Kleibert A, Vazdar M, Andres Carignano M, Francisco JS, Shepson PB, Gladich I, Ammann M. A surface-stabilized ozonide triggers bromide oxidation at the aqueous solution-vapour interface. Nature Communications. 8: 700. PMID 28951540 DOI: 10.1038/S41467-017-00823-X  0.365
2017 Fortenberry RC, Thackston R, Francisco JS, Lee TJ. Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers. The Journal of Chemical Physics. 147: 074303. PMID 28830189 DOI: 10.1063/1.4985901  0.699
2017 Kumar M, Francisco JS. Reactions of Criegee Intermediates with Non-Water Greenhouse Gases: Implications For Metal Free Chemical Fixation of Carbon Dioxide. The Journal of Physical Chemistry Letters. PMID 28825826 DOI: 10.1021/Acs.Jpclett.7B01762  0.313
2017 Kumar M, Francisco JS. A Coupled Cluster Investigation of SNO Radical Isomers and Their Reactions with Hydrogen Atom: Insight into Structures, Conformers, Barriers, and Energetics. The Journal of Physical Chemistry. A. PMID 28816457 DOI: 10.1021/Acs.Jpca.7B06344  0.454
2017 Kumar M, Anglada JM, Francisco JS. Role of Proton Tunneling and Metal Free Organocatalysis in Decomposition of Methanediol: A Theoretical Study. The Journal of Physical Chemistry. A. PMID 28513154 DOI: 10.1021/Acs.Jpca.7B01864  0.374
2017 Bonnet L, Linguerri R, Hochlaf M, Yazidi O, Halvick P, Francisco JS. Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation. The Journal of Physical Chemistry Letters. PMID 28498666 DOI: 10.1021/Acs.Jpclett.7B00920  0.315
2017 Zhong J, Kumar M, Zhu CQ, Francisco JS, Zeng XC. Surprising Stability of Larger Criegee Intermediates on Aqueous Interfaces. Angewandte Chemie (International Ed. in English). PMID 28471069 DOI: 10.1002/Anie.201702722  0.363
2017 Anglada JM, Crehuet R, Martins-Costa M, Francisco JS, Ruiz-López M. The atmospheric oxidation of CH3OOH by the OH radical: the effect of water vapor. Physical Chemistry Chemical Physics : Pccp. PMID 28453016 DOI: 10.1039/C7Cp01976A  0.466
2017 Zha XH, Zhou J, Luo K, Lang J, Huang Q, Zhou X, Francisco J, He J, Du S. Controllable magnitude and anisotropy of the electrical conductivity of Hf3C2O2 MXene. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28234238 DOI: 10.1088/1361-648X/Aa62Da  0.369
2017 Ayari T, Hochlaf M, Mogren Al-Mogren M, Francisco JS. Characterization of the electronic states of the biological relevant SSNO molecule. The Journal of Chemical Physics. 146: 074301. PMID 28228028 DOI: 10.1063/1.4975989  0.336
2017 Kumar M, Francisco JS. Elemental sulfur aerosol-forming mechanism. Proceedings of the National Academy of Sciences of the United States of America. PMID 28096368 DOI: 10.1073/Pnas.1620870114  0.364
2017 Perez JE, Kumar M, Francisco JS, Sinha A. Oxygenate-Induced Tuning of Aldehyde-Amine Reactivity and its Atmospheric Implications. The Journal of Physical Chemistry. A. PMID 28071913 DOI: 10.1021/Acs.Jpca.6B10845  0.408
2017 Smith MC, Chao W, Kumar M, Francisco JS, Takahashi K, Lin JJ. Temperature-Dependent Rate Coefficients for the Reaction of CH2OO with Hydrogen Sulfide. The Journal of Physical Chemistry. A. PMID 28067517 DOI: 10.1021/Acs.Jpca.6B12303  0.372
2017 Fortenberry RC, Francisco JS. Bridged HPSi and Linear HSiP as Probes of the SiP Radical in Astrophysical/Interstellar Media The Astrophysical Journal. 843: 124. DOI: 10.3847/1538-4357/Aa7679  0.637
2017 Fortenberry RC, Francisco JS. On the Detectability of the ${\tilde{{\boldsymbol{X}}}}^{2}{\boldsymbol{A}}^{\prime\prime} $ HSS, HSO, and HOS Radicals in the Interstellar Medium The Astrophysical Journal. 835: 243. DOI: 10.3847/1538-4357/Aa582D  0.554
2016 Chen Z, Lau KC, Garcia GA, Nahon L, Božanić DK, Poisson L, Al-Mogren MM, Schwell M, Francisco JS, Bellili A, Hochlaf M. Identifying Cytosine-Specific Isomers via High-Accuracy Single Photon Ionization. Journal of the American Chemical Society. PMID 27992194 DOI: 10.1021/Jacs.6B10413  0.365
2016 Finney B, Mitrushchenkov AO, Francisco JS, Peterson KA. Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS(-) anion. The Journal of Chemical Physics. 145: 224303. PMID 27984883 DOI: 10.1063/1.4971183  0.325
2016 Francisco JS, Kumar M. Thioaldehydes From Aldehyde-Hydrogen Sulfide Interaction Under Organocatalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27902861 DOI: 10.1002/Chem.201605080  0.37
2016 Anglada JM, Crehuet R, Francisco JS. The Stability of α-Hydroperoxyalkyl Radicals. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27808436 DOI: 10.1002/Chem.201604499  0.41
2016 Finney B, Fortenberry RC, Francisco JS, Peterson KA. A spectroscopic case for SPSi detection: The third-row in a single molecule. The Journal of Chemical Physics. 145: 124311. PMID 27782681 DOI: 10.1063/1.4963337  0.605
2016 Kumar M, Francisco JS. Heteroatom Tuning of Bimolecular Criegee Reactions and Its Implications. Angewandte Chemie (International Ed. in English). PMID 27678012 DOI: 10.1002/Anie.201604848  0.366
2016 Fortenberry RC, Lee TJ, Francisco JS. Quantum Chemical Analysis of the CO-HNN+ Proton-Bound Complex. The Journal of Physical Chemistry. A. PMID 27643412 DOI: 10.1021/Acs.Jpca.6B07515  0.688
2016 Trabelsi T, Ben Yaghlane S, Al Mogren MM, Francisco JS, Hochlaf M. HNS(+) and HSN(+) cations: Electronic states, spin-rovibronic spectroscopy with planetary and biological implications. The Journal of Chemical Physics. 145: 084307. PMID 27586922 DOI: 10.1063/1.4961313  0.345
2016 Zhu C, Kumar M, Zhong J, Li L, Francisco JS, Zeng XC. New Mechanistic Pathways for the Criegee-Water Chemistry at the Air/Water Interface. Journal of the American Chemical Society. PMID 27509207 DOI: 10.1021/Jacs.6B04338  0.377
2016 Zha XH, Huang Q, He J, He H, Zhai J, Francisco JS, Du S. The thermal and electrical properties of the promising semiconductor MXene Hf2CO2. Scientific Reports. 6: 27971. PMID 27302597 DOI: 10.1038/Srep27971  0.384
2016 Hoehn RD, Carignano MA, Kais S, Zhu C, Zhong J, Zeng XC, Francisco JS, Gladich I. Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface. The Journal of Chemical Physics. 144: 214701. PMID 27276960 DOI: 10.1063/1.4950951  0.353
2016 Hoehn RD, Yeole SD, Kais S, Francisco JS. Analytic ab initio-based molecular interaction potential for the BrO⋅H2O complex. The Journal of Chemical Physics. 144: 204121. PMID 27250293 DOI: 10.1063/1.4950956  0.323
2016 Kumar M, Sinha A, Francisco JS. Role of Double Hydrogen Atom Transfer Reactions in Atmospheric Chemistry. Accounts of Chemical Research. PMID 27074637 DOI: 10.1021/Acs.Accounts.6B00040  0.393
2016 He R, Li L, Zhong J, Zhu C, Francisco JS, Zeng XC. Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations. Proceedings of the National Academy of Sciences of the United States of America. PMID 27071120 DOI: 10.1073/Pnas.1601651113  0.394
2016 Kumar M, Francisco JS. Red-Light Initiated Decomposition of Hydroxy Methylperoxy Radical in the Presence of Organic and Inorganic Acids: Implications for the HOx Formation in the Lower Stratosphere. The Journal of Physical Chemistry. A. PMID 27070960 DOI: 10.1021/Acs.Jpca.6B01515  0.363
2016 Green MC, Dubnicka LJ, Davis AC, Rypkema HA, Francisco JS, Slipchenko LV. Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-structured Peptides. The Journal of Physical Chemistry. A. PMID 27055125 DOI: 10.1021/Acs.Jpca.5B12549  0.59
2016 Zha XH, Zhou J, Zhou Y, Huang Q, He J, Francisco JS, Luo K, Du S. Promising electron mobility and high thermal conductivity in Sc2CT2 (T = F, OH) MXenes. Nanoscale. PMID 26932122 DOI: 10.1039/C5Nr08639F  0.411
2016 Li L, Kumar M, Zhu C, Zhong J, Francisco JS, Zeng XC. Near-Barrierless Ammonium Bisulfate Formation via a Loop-Structure Promoted Proton Transfer Mechanism on the Surface of Water. Journal of the American Chemical Society. PMID 26811124 DOI: 10.1021/Jacs.5B13048  0.355
2016 Francisco JS, Kumar M. H2S-Induced CO2 Activation via Metal Free Dual Catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26781129 DOI: 10.1002/Chem.201504953  0.309
2016 Fortenberry RC, Francisco JS, Lee TJ. TOWARD the ASTRONOMICAL DETECTION of the PROTON-BOUND COMPLEX NN-HCO+: IMPLICATIONS for the SPECTRA of PROTOPLANETARY DISKS Astrophysical Journal. 819. DOI: 10.3847/0004-637X/819/2/141  0.667
2016 Zha XH, Yin J, Zhou Y, Huang Q, Luo K, Lang J, Francisco JS, He J, Du S. Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene Journal of Physical Chemistry C. 120: 15082-15088. DOI: 10.1021/Acs.Jpcc.6B04192  0.458
2015 Fortenberry RC, Francisco JS. Energetics, structure, and rovibrational spectroscopic properties of the sulfurous anions SNO(-) and OSN(.). The Journal of Chemical Physics. 143: 184301. PMID 26567656 DOI: 10.1063/1.4935056  0.622
2015 Kumar M, Francisco JS. Red-Light-Induced Decomposition of an Organic Peroxy Radical: A New Source of the HO2 Radical. Angewandte Chemie (International Ed. in English). PMID 26555823 DOI: 10.1002/Anie.201509311  0.397
2015 Yu Q, Bowman JM, Fortenberry RC, Mancini JS, Lee TJ, Crawford TD, Klemperer W, Francisco JS. The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(.) The Journal of Physical Chemistry. A. PMID 26529262 DOI: 10.1021/Acs.Jpca.5B09682  0.734
2015 Louie MK, Francisco JS, Verdicchio M, Klippenstein SJ, Sinha A. Dimethylamine Addition to Formaldehyde Catalyzed by a Single Water Molecule: A Facile Route for Atmospheric Carbinolamine Formation and Potential Promoter of Aerosol Growth. The Journal of Physical Chemistry. A. PMID 26406105 DOI: 10.1021/Acs.Jpca.5B04887  0.318
2015 Xu Y, Bai X, Zha X, Huang Q, He J, Luo K, Zhou Y, Germann TC, Francisco JS, Du S. New insight into the helium-induced damage in MAX phase Ti3AlC2 by first-principles studies. The Journal of Chemical Physics. 143: 114707. PMID 26395728 DOI: 10.1063/1.4931398  0.503
2015 Kumar M, Francisco JS. The Role of Catalysis in Alkanediol Decomposition: Implications for General Detection of Alkanediols and Their Formation in the Atmosphere. The Journal of Physical Chemistry. A. 119: 9821-33. PMID 26366757 DOI: 10.1021/Acs.Jpca.5B07642  0.383
2015 Fortenberry RC, Francisco JS. Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues. The Journal of Chemical Physics. 143: 084308. PMID 26328844 DOI: 10.1063/1.4929472  0.621
2015 Zhong J, Zhao Y, Li L, Li H, Francisco JS, Zeng XC. Interaction of the NH2 Radical with the Surface of a Water Droplet. Journal of the American Chemical Society. 137: 12070-8. PMID 26325351 DOI: 10.1021/Jacs.5B07354  0.391
2015 Fortenberry RC, Yu Q, Mancini JS, Bowman JM, Lee TJ, Crawford TD, Klemperer WF, Francisco JS. Communication: Spectroscopic consequences of proton delocalization in OCHCO(.). The Journal of Chemical Physics. 143: 071102. PMID 26298107 DOI: 10.1063/1.4929345  0.748
2015 Anglada JM, Martins-Costa M, Francisco JS, Ruiz-López MF. Interconnection of reactive oxygen species chemistry across the interfaces of atmospheric, environmental, and biological processes. Accounts of Chemical Research. 48: 575-83. PMID 25688469 DOI: 10.1021/Ar500412P  0.391
2015 Gladich I, Francisco JS, Buszek RJ, Vazdar M, Carignano MA, Shepson PB. Ab initio study of the reaction of ozone with bromide ion. The Journal of Physical Chemistry. A. 119: 4482-8. PMID 25642913 DOI: 10.1021/Jp5101279  0.771
2015 Farahani P, Maeda S, Francisco JS, Lundberg M. Mechanisms for the breakdown of halomethanes through reactions with ground-state cyano radicals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 181-90. PMID 25263486 DOI: 10.1002/cphc.201402601  0.309
2015 Luo K, Deng Q, Zha X, Huang Q, Francisco JS, Yu X, Qiao Y, He J, Du S. Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation Molecular Physics. DOI: 10.1080/00268976.2015.1014441  0.427
2015 Zhao WH, Bai J, Wang L, Yuan LF, Yang J, Francisco JS, Zeng XC. Formation of bilayer clathrate hydrates Journal of Materials Chemistry A. 3: 5547-5555. DOI: 10.1039/C4Ta06857B  0.36
2015 Khan MAH, Cooke MC, Utembe SR, Archibald AT, Derwent RG, Jenkin ME, Morris WC, South N, Hansen JC, Francisco JS, Percival CJ, Shallcross DE. Global analysis of peroxy radicals and peroxy radical-water complexation using the STOCHEM-CRI global chemistry and transport model Atmospheric Environment. 106: 278-287. DOI: 10.1016/J.Atmosenv.2015.02.020  0.58
2015 Kumar M, Francisco JS. Inside Back Cover: Red‐Light‐Induced Decomposition of an Organic Peroxy Radical: A New Source of the HO2 Radical (Angew. Chem. Int. Ed. 52/2015) Angewandte Chemie. 54: 15915-15915. DOI: 10.1002/Anie.201511091  0.327
2015 Kumar M, Francisco JS. Innenrücktitelbild: Red‐Light‐Induced Decomposition of an Organic Peroxy Radical: A New Source of the HO2 Radical (Angew. Chem. 52/2015) Angewandte Chemie. 127: 16145-16145. DOI: 10.1002/Ange.201511091  0.325
2014 Tan L, Ture?ek F, Francisco JS, Xia Y. Probing the radical and base dual properties of peptide sulfinyl radicals via mass spectrometry. The Journal of Physical Chemistry. A. 118: 11828-35. PMID 25428214 DOI: 10.1021/Jp510362P  0.359
2014 Davis AC, Francisco JS. Hydroxyalkoxy radicals: importance of intramolecular hydrogen bonding on chain branching reactions in the combustion and atmospheric decomposition of hydrocarbons. The Journal of Physical Chemistry. A. 118: 10982-1001. PMID 25347001 DOI: 10.1021/Jp506436G  0.619
2014 Yu X, Zhu J, Du S, Xu H, Vogel SC, Han J, Germann TC, Zhang J, Jin C, Francisco JS, Zhao Y. Crystal structure and encapsulation dynamics of ice II-structured neon hydrate. Proceedings of the National Academy of Sciences of the United States of America. 111: 10456-61. PMID 25002464 DOI: 10.1073/Pnas.1410690111  0.433
2014 Ben Yaghlane S, Jaidane NE, Cotton CE, Francisco JS, Al Mogren MM, Linguerri R, Hochlaf M. Theoretical spectroscopic investigations of HNS(q) and HSN(q) (q = 0, +1, -1) in the gas phase. The Journal of Chemical Physics. 140: 244309. PMID 24985640 DOI: 10.1063/1.4883915  0.619
2014 Zhu J, Du S, Yu X, Zhang J, Xu H, Vogel SC, Germann TC, Francisco JS, Izumi F, Momma K, Kawamura Y, Jin C, Zhao Y. Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate. Nature Communications. 5: 4128. PMID 24936712 DOI: 10.1038/Ncomms5128  0.43
2014 Hazra MK, Francisco JS, Sinha A. Hydrolysis of glyoxal in water-restricted environments: formation of organic aerosol precursors through formic acid catalysis. The Journal of Physical Chemistry. A. 118: 4095-105. PMID 24831426 DOI: 10.1021/Jp502126M  0.336
2013 Rypkema HA, Francisco JS. Atmospheric oxidation of peroxyacetic acid. The Journal of Physical Chemistry. A. 117: 14151-62. PMID 24279867 DOI: 10.1021/Jp409773J  0.351
2013 Ben Yaghlane S, Cotton CE, Francisco JS, Linguerri R, Hochlaf M. Ab initio structural and spectroscopic study of HPS(x) and HSP(x) (x = 0,+1,-1) in the gas phase. The Journal of Chemical Physics. 139: 174313. PMID 24206304 DOI: 10.1063/1.4827520  0.668
2013 Anglada JM, Hoffman GJ, Slipchenko LV, Costa MM, Ruiz-López MF, Francisco JS. Atmospheric significance of water clusters and ozone-water complexes. The Journal of Physical Chemistry. A. 117: 10381-96. PMID 24028451 DOI: 10.1021/Jp407282C  0.39
2013 Lu N, Ley RM, Cotton CE, Chung WC, Francisco JS, Negishi E. Molecular tuning of the closed shell C-H···F-C hydrogen bond. The Journal of Physical Chemistry. A. 117: 8256-62. PMID 23909861 DOI: 10.1021/Jp404791G  0.623
2013 Eric Cotton C, Francisco JS, Klemperer W. Computational study of the linear proton bound ion-molecule complexes of HCNH+ with HCN and HNC. The Journal of Chemical Physics. 139: 014304. PMID 23822300 DOI: 10.1063/1.4811834  0.562
2013 Hazra MK, Francisco JS, Sinha A. Gas phase hydrolysis of formaldehyde to form methanediol: impact of formic acid catalysis. The Journal of Physical Chemistry. A. 117: 11704-10. PMID 23614454 DOI: 10.1021/Jp4008043  0.401
2013 Love CB, Tan L, Francisco JS, Xia Y. Competition of charge- versus radical-directed fragmentation of gas-phase protonated cysteine sulfinyl radicals. Journal of the American Chemical Society. 135: 6226-33. PMID 23527556 DOI: 10.1021/Ja4008744  0.352
2013 Yazidi O, Houria AB, Francisco JS, Hochlaf M. Electronic states, conical intersections, and spin-rovibronic spectroscopy of the nitrogen oxide sulfide radical. The Journal of Chemical Physics. 138: 104318. PMID 23514500 DOI: 10.1063/1.4794313  0.364
2013 Cotton CE, Francisco JS, Mitrushchenkov AO. Structural and spectroscopic study of the linear proton-bound complex of PN with HNP+. The Journal of Chemical Physics. 138: 074314. PMID 23445016 DOI: 10.1063/1.4790604  0.67
2013 Green MC, Fedorov DG, Kitaura K, Francisco JS, Slipchenko LV. Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides. The Journal of Chemical Physics. 138: 074111. PMID 23445001 DOI: 10.1063/1.4790616  0.38
2013 Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ. Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals. The Journal of Physical Chemistry. A. 117: 6932-9. PMID 23199284 DOI: 10.1021/Jp3102546  0.675
2012 Linguerri R, Francisco JS. Coupled-cluster and multireference configuration interaction study of the low-lying excited states of the H2O2-H2O complex. The Journal of Chemical Physics. 137: 214312. PMID 23231236 DOI: 10.1063/1.4769284  0.383
2012 Torrent-Sucarrat M, Francisco JS, Anglada JM. Sulfuric acid as autocatalyst in the formation of sulfuric acid. Journal of the American Chemical Society. 134: 20632-44. PMID 23198746 DOI: 10.1021/Ja307523B  0.334
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields. The Journal of Physical Chemistry. A. 116: 9582-90. PMID 22950849 DOI: 10.1021/Jp3073206  0.694
2012 Hazra MK, Francisco JS, Sinha A. Computational study of hydrogen-bonded complexes of HOCO with acids: HOCO⋯HCOOH, HOCO⋯H2SO4, and HOCO⋯H2CO3. The Journal of Chemical Physics. 137: 064319. PMID 22897285 DOI: 10.1063/1.4742817  0.389
2012 Davis AC, Tangprasertchai N, Francisco JS. Hydrogen migrations in alkylcycloalkyl radicals: implications for chain-branching reactions in fuels. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 11296-305. PMID 22829453 DOI: 10.1002/Chem.201103517  0.588
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+. The Journal of Chemical Physics. 136: 234309. PMID 22779595 DOI: 10.1063/1.4729309  0.676
2012 Hochlaf M, Linguerri R, Dalal SS, Francisco JS. Theoretical study of the spectroscopically relevant parameters for the detection of HNP(q) and HPN(q) (q = 0, +1, -1) in the gas phase. The Journal of Chemical Physics. 136: 244311. PMID 22755578 DOI: 10.1063/1.4730299  0.374
2012 Ben Yaghlane S, Francisco JS, Hochlaf M. Accurate theoretical study of PS(q) (q = 0,+1,-1) in the gas phase. The Journal of Chemical Physics. 136: 244309. PMID 22755576 DOI: 10.1063/1.4730303  0.342
2012 Cotton CE, Francisco JS, Linguerri R, Mitrushchenkov AO. Structural and spectroscopic study of the van der Waals complex of CO with HCO+ and the isoelectronic complex of CS with HCS+. The Journal of Chemical Physics. 136: 184307. PMID 22583287 DOI: 10.1063/1.4707336  0.677
2012 Buszek RJ, Barker JR, Francisco JS. Water effect on the OH + HCl reaction. The Journal of Physical Chemistry. A. 116: 4712-9. PMID 22563978 DOI: 10.1021/Jp3025107  0.787
2012 Buszek RJ, Torrent-Sucarrat M, Anglada JM, Francisco JS. Effects of a single water molecule on the OH + H2O2 reaction. The Journal of Physical Chemistry. A. 116: 5821-9. PMID 22455374 DOI: 10.1021/Jp2077825  0.793
2012 Davis AC, Francisco JS. Ab initio study of chain branching reactions involving second generation products in hydrocarbon combustion mechanisms. Physical Chemistry Chemical Physics : Pccp. 14: 1343-51. PMID 22048707 DOI: 10.1039/C1Cp22602A  0.6
2012 Kokkila SI, Bera PP, Francisco JS, Lee TJ. A group increment scheme for infrared absorption intensities of greenhouse gases Journal of Molecular Structure. 1009: 89-95. DOI: 10.1016/J.Molstruc.2011.11.048  0.416
2011 Clark J, Kumbhani S, Hansen JC, Francisco JS. HNO3-NHx, H2SO4-NHx, CH(O)OH-NHx, and CH3C(O)OH-NHx complexes and their role in the formation of condensation nuclei. The Journal of Chemical Physics. 135: 244305. PMID 22225154 DOI: 10.1063/1.3664302  0.652
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion. The Journal of Chemical Physics. 135: 214303. PMID 22149788 DOI: 10.1063/1.3663615  0.684
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants. The Journal of Chemical Physics. 135: 134301. PMID 21992299 DOI: 10.1063/1.3643336  0.687
2011 Davis AC, Francisco JS. Reactivity trends within alkoxy radical reactions responsible for chain branching. Journal of the American Chemical Society. 133: 18208-19. PMID 21955032 DOI: 10.1021/Ja204806B  0.629
2011 Davis AC, Francisco JS. Ab initio study of key branching reactions in biodiesel and Fischer-Tropsch fuels. Journal of the American Chemical Society. 133: 19110-24. PMID 21805995 DOI: 10.1021/Ja205516S  0.632
2011 Du S, Germann TC, Francisco JS, Peterson KA, Yu HG, Lyons JR. The kinetics study of the S + S2 → S3 reaction by the chaperone mechanism. The Journal of Chemical Physics. 134: 154508. PMID 21513396 DOI: 10.1063/1.3572226  0.46
2011 Davis AC, Francisco JS. Ab initio study of hydrogen migration across n-alkyl radicals. The Journal of Physical Chemistry. A. 115: 2966-77. PMID 21413772 DOI: 10.1021/Jp110142H  0.622
2011 Peterson KA, Francisco JS. Ab initio spectroscopic characterization of the HNNO and ONHN radicals. The Journal of Chemical Physics. 134: 084308. PMID 21361540 DOI: 10.1063/1.3556990  0.368
2011 Gonzalez J, Anglada JM, Buszek RJ, Francisco JS. Impact of water on the OH + HOCl reaction. Journal of the American Chemical Society. 133: 3345-53. PMID 21319861 DOI: 10.1021/Ja100976B  0.794
2011 Buszek RJ, Sinha A, Francisco JS. The isomerization of methoxy radical: intramolecular hydrogen atom transfer mediated through acid catalysis. Journal of the American Chemical Society. 133: 2013-5. PMID 21275425 DOI: 10.1021/Ja1039874  0.792
2011 Wuebbles DJ, Patten KO, Wang D, Youn D, Martínez-Avilés M, Francisco JS. Three-dimensional model evaluation of the Ozone Depletion Potentials for n-propyl bromide, trichloroethylene and perchloroethylene Atmospheric Chemistry and Physics. 11: 2371-2380. DOI: 10.5194/Acp-11-2371-2011  0.765
2011 Buszek RJ, Francisco JS, Anglada JM. Water effects on atmospheric reactions International Reviews in Physical Chemistry. 30: 335-369. DOI: 10.1080/0144235X.2011.634128  0.759
2010 Francisco JS, Muckerman JT, Yu HG. HOCO radical chemistry. Accounts of Chemical Research. 43: 1519-26. PMID 20929216 DOI: 10.1021/ar100087v  0.35
2010 Davis AC, Francisco JS. Ab initio study of hydrogen migration in 1-alkylperoxy radicals. The Journal of Physical Chemistry. A. 114: 11492-505. PMID 20883006 DOI: 10.1021/Jp1042393  0.641
2010 Christiansen CJ, Francisco JS. Atmospheric oxidation of trichloroethylene: an ab initio study. The Journal of Physical Chemistry. A. 114: 9163-76. PMID 20687539 DOI: 10.1021/Jp103769Z  0.804
2010 Christiansen CJ, Francisco JS. Atmospheric oxidation of tetrachloroethylene: an ab initio study. The Journal of Physical Chemistry. A. 114: 9177-91. PMID 20669984 DOI: 10.1021/Jp103845H  0.802
2010 Bera PP, Francisco JS, Lee TJ. Design strategies to minimize the radiative efficiency of global warming molecules. Proceedings of the National Academy of Sciences of the United States of America. 107: 9049-54. PMID 20439762 DOI: 10.1073/Pnas.0913590107  0.519
2010 Doan HQ, Davis AC, Francisco JS. Primary steps in the reaction of OH radicals with peptide systems: perspective from a study of model amides. The Journal of Physical Chemistry. A. 114: 5342-57. PMID 20369811 DOI: 10.1021/Jp100375C  0.574
2010 Grant DJ, Garner EB, Matus MH, Nguyen MT, Peterson KA, Francisco JS, Dixon DA. Thermodynamic properties of the XO(2), X(2)O, XYO, X(2)O(2), and XYO(2) (X, Y = Cl, Br, and I) isomers. The Journal of Physical Chemistry. A. 114: 4254-65. PMID 20187618 DOI: 10.1021/Jp911320P  0.395
2010 Christiansen CJ, Dalal SS, Francisco JS, Mebel AM, Gaffney JS. Hydroxyl radical substitution in halogenated carbonyls: oxalic acid formation. The Journal of Physical Chemistry. A. 114: 2806-20. PMID 20131850 DOI: 10.1021/Jp9045116  0.804
2010 Soloveichik P, O'Donnell BA, Lester MI, Francisco JS, McCoy AB. Infrared spectrum and stability of the H2O-HO complex: experiment and theory. The Journal of Physical Chemistry. A. 114: 1529-38. PMID 19831340 DOI: 10.1021/Jp907885D  0.465
2010 Bera PP, Francisco JS, Lee TJ. Reply to Wallington et al.: Differences in electronic structure of global warming molecules lead to different molecular properties Proceedings of the National Academy of Sciences of the United States of America. 107: E180. DOI: 10.1073/Pnas.1008576107  0.439
2009 Yu HG, Francisco JS. Ab initio and RRKM study of the reaction of ClO with HOCO radicals. The Journal of Physical Chemistry. A. 113: 12932-41. PMID 19831339 DOI: 10.1021/Jp9040088  0.421
2009 Du S, Francisco JS, Schenter GK, Garrett BC. Interaction of ClO radical with liquid water. Journal of the American Chemical Society. 131: 14778-85. PMID 19788303 DOI: 10.1021/Ja9033186  0.538
2009 Grant DJ, Dixon DA, Francisco JS, Feller D, Peterson KA. Heats of formation of the H1,2OmSn (m, n = 0-3) molecules from electronic structure calculations. The Journal of Physical Chemistry. A. 113: 11343-53. PMID 19780577 DOI: 10.1021/Jp905847E  0.427
2009 Bera PP, Francisco JS, Lee TJ. Identifying the molecular origin of global warming. The Journal of Physical Chemistry. A. 113: 12694-9. PMID 19694447 DOI: 10.1021/Jp905097G  0.494
2009 Du S, Francisco JS. OH.N2 and SH.N2 radical-molecule van der Waals complex. The Journal of Chemical Physics. 131: 064307. PMID 19691388 DOI: 10.1063/1.3204980  0.583
2009 Liessmann M, Hansmann B, Blachly PG, Francisco JS, Abel B. Primary steps in the reaction of OH radicals with amino acids at low temperatures in Laval nozzle expansions: perspectives from experiment and theory. The Journal of Physical Chemistry. A. 113: 7570-5. PMID 19552478 DOI: 10.1021/Jp9015596  0.325
2009 Francisco JS, Eisfeld W. Atmospheric oxidation mechanism of hydroxymethyl hydroperoxide. The Journal of Physical Chemistry. A. 113: 7593-600. PMID 19453156 DOI: 10.1021/jp901735z  0.326
2009 Buszek RJ, Francisco JS. The gas-phase decomposition of CF(3)OH with water: a radical-catalyzed mechanism. The Journal of Physical Chemistry. A. 113: 5333-7. PMID 19348491 DOI: 10.1021/Jp900642Q  0.789
2009 Du S, Francisco JS, Kais S. Study of electronic structure and dynamics of interacting free radicals influenced by water. The Journal of Chemical Physics. 130: 124312. PMID 19334835 DOI: 10.1063/1.3100549  0.519
2009 Poggi G, Francisco JS. An ab initio study of the reaction of HOCO radicals with NO2: addition/elimination mechanism. The Journal of Chemical Physics. 130: 124306. PMID 19334829 DOI: 10.1063/1.3095757  0.434
2009 Du S, Francisco JS. Spectroscopic properties and stability of the SH x H2O open shell complex. The Journal of Chemical Physics. 130: 124304. PMID 19334827 DOI: 10.1063/1.3089869  0.551
2009 Christiansen CJ, Francisco JS. Atmospheric oxidation mechanism of 1,2-dibromoethane. The Journal of Physical Chemistry. A. 113: 7189-204. PMID 19117383 DOI: 10.1021/Jp807966P  0.805
2008 Matthews J, Martínez-Avilés M, Francisco JS, Sinha A. Probing OH stretching overtones of CH3OOH through action spectroscopy: Influence of dipole moment dependence on HOOC torsion. The Journal of Chemical Physics. 129: 074316. PMID 19044776 DOI: 10.1063/1.2967185  0.795
2008 Matus MH, Nguyen MT, Dixon DA, Peterson KA, Francisco JS. ClClO2 is the most stable isomer of Cl2O2. Accurate coupled cluster energetics and electronic spectra of Cl2O2 isomers. The Journal of Physical Chemistry. A. 112: 9623-7. PMID 18778040 DOI: 10.1021/Jp806220R  0.31
2008 Yu HG, Francisco JS, Muckerman JT. Ab initio and direct dynamics study of the reaction of Cl atoms with HOCO. The Journal of Chemical Physics. 129: 064301. PMID 18715063 DOI: 10.1063/1.2965523  0.327
2008 O'Donnell BA, Li EX, Lester MI, Francisco JS. Spectroscopic identification and stability of the intermediate in the OH + HONO2 reaction. Proceedings of the National Academy of Sciences of the United States of America. 105: 12678-83. PMID 18678905 DOI: 10.1073/Pnas.0800320105  0.372
2008 Martínez-Avilés M, Rosado-Reyes CM, Francisco JS. Hydroxyl-radical-initiated oxidation mechanism of bromopropane. The Journal of Physical Chemistry. A. 112: 7930-8. PMID 18666763 DOI: 10.1021/Jp8034506  0.806
2008 Ravelo RM, Francisco JS. Proton affinity of methyl nitrite and methyl peroxynitrite: implications for measuring branching ratios of alkyl nitrates and nitrites. Journal of the American Chemical Society. 130: 11234-9. PMID 18661999 DOI: 10.1021/Ja8045662  0.321
2008 Du S, Francisco JS, Shepler BC, Peterson KA. Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations. The Journal of Chemical Physics. 128: 204306. PMID 18513018 DOI: 10.1063/1.2919569  0.456
2008 Eisfeld W, Francisco JS. Excited states and photodissociation of hydroxymethyl hydroperoxide. The Journal of Chemical Physics. 128: 174304. PMID 18465919 DOI: 10.1063/1.2909547  0.369
2008 Du S, Francisco JS. Interaction between OH radical and the water interface. The Journal of Physical Chemistry. A. 112: 4826-35. PMID 18454512 DOI: 10.1021/Jp710509H  0.495
2008 Grant DJ, Dixon DA, Kemeny AE, Francisco JS. Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations. The Journal of Chemical Physics. 128: 164305. PMID 18447437 DOI: 10.1063/1.2902983  0.428
2008 Grant DJ, Matus MH, Switzer JR, Dixon DA, Francisco JS, Christe KO. Bond dissociation energies in second-row compounds. The Journal of Physical Chemistry. A. 112: 3145-56. PMID 18351757 DOI: 10.1021/Jp710373E  0.303
2008 Du S, Francisco JS, Schenter GK, Garrett BC. Many-body decomposition of the binding energies for OH.(H2O)2 and OH.(H2O)3 complexes. The Journal of Chemical Physics. 128: 084307. PMID 18315046 DOI: 10.1063/1.2828522  0.502
2008 Clark J, English AM, Hansen JC, Francisco JS. Computational study on the existence of organic peroxy radical-water complexes (RO2.H2O). The Journal of Physical Chemistry. A. 112: 1587-95. PMID 18225871 DOI: 10.1021/Jp077266D  0.612
2008 Harkless JA, Francisco JS. Bond dissocation and conformational energetics of tetrasulfur: a quantum Monte Carlo study. The Journal of Physical Chemistry. A. 112: 2088-92. PMID 18217731 DOI: 10.1021/Jp076376H  0.326
2008 Rosado-Reyes CM, Martínez-Avilés M, Francisco JS. Chapter 11 Computational Study of the Reaction of n-Bromopropane with OH Radicals and Cl Atoms Advances in Quantum Chemistry. 55: 215-244. DOI: 10.1016/S0065-3276(07)00211-0  0.81
2007 Matus MH, Dixon DA, Peterson KA, Harkless JA, Francisco JS. Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4. The Journal of Chemical Physics. 127: 174305. PMID 17994816 DOI: 10.1063/1.2774973  0.344
2007 Martínez-Avilés M, Rosado-Reyes CM, Francisco JS. Atmospheric oxidation mechanism of bromoethane. The Journal of Physical Chemistry. A. 111: 11652-60. PMID 17941615 DOI: 10.1021/Jp073862W  0.808
2007 Yu HG, Muckerman JT, Francisco JS. Quantum force molecular dynamics study of the reaction of O atoms with HOCO. The Journal of Chemical Physics. 127: 094302. PMID 17824734 DOI: 10.1063/1.2770463  0.308
2007 Irikura KK, Francisco JS. Competition between hydrogen abstraction and halogen displacement in the reaction of Br with CH3I, CH3Br, and CH3Cl. The Journal of Physical Chemistry. A. 111: 6852-9. PMID 17580833 DOI: 10.1021/Jp071314C  0.372
2007 Grant DJ, Dixon DA, Francisco JS. Coupled cluster study of the energetic properties of S2x (x=0,+1,1). The Journal of Chemical Physics. 126: 144308. PMID 17444713 DOI: 10.1063/1.2715580  0.334
2007 Du S, Francisco JS, Schenter GK, Garrett BC. Ab initio and analytical intermolecular potential for ClO-H2O. The Journal of Chemical Physics. 126: 114304. PMID 17381203 DOI: 10.1063/1.2566537  0.524
2007 Vöhringer-Martinez E, Hansmann B, Hernandez-Soto H, Hernandez H, Francisco JS, Troe J, Abel B. Water catalysis of a radical-molecule gas-phase reaction. Science (New York, N.Y.). 315: 497-501. PMID 17255507 DOI: 10.1126/Science.1134494  0.606
2007 Guha S, Francisco JS. An AB initio study of the structures, vibrational spectra, and energetics of AlSHX (X = -1, 0, +1) Astrophysical Journal. 671: 2159-2163. DOI: 10.1086/522883  0.605
2006 Greene JR, Francisco JS, Xu D, Huang J, Jackson WM. Photodissociation dynamics of CBr4 at 267 nm by means of ion velocity imaging. The Journal of Chemical Physics. 125: 133311. PMID 17029464 DOI: 10.1063/1.2213260  0.621
2006 Watts JD, Francisco JS. Ground and electronically excited states of methyl hydroperoxide: comparison with hydrogen peroxide. The Journal of Chemical Physics. 125: 104301. PMID 16999520 DOI: 10.1063/1.2338039  0.422
2006 Du S, Francisco JS, Schenter GK, Iordanov TD, Garrett BC, Dupuis M, Li J. The OH radical-H2O molecular interaction potential. The Journal of Chemical Physics. 124: 224318. PMID 16784285 DOI: 10.1063/1.2200701  0.566
2006 Christensen LE, Okumura M, Hansen JC, Sander SP, Francisco JS. Experimental and ab initio study of the HO2.CH3OH complex: thermodynamics and kinetics of formation. The Journal of Physical Chemistry. A. 110: 6948-59. PMID 16722709 DOI: 10.1021/Jp056579A  0.62
2006 Francisco JS, Crowley JN. Theoretical investigation of product channels in the CH3O2 + Br reaction. The Journal of Physical Chemistry. A. 110: 3778-84. PMID 16526662 DOI: 10.1021/jp056794r  0.318
2005 Schnell M, Francisco JS, Peyerimhoff SD. MRD-CI study of the photodissociative behavior of HOOOCl, a molecule relevant to atmospheric chemistry. Physical Chemistry Chemical Physics : Pccp. 7: 1912-7. PMID 19787892 DOI: 10.1039/B501433F  0.311
2005 von Ahsen S, Francisco JS. Spectroscopic evidence for the existence of the CF3OSO3 radical. The Journal of Physical Chemistry. A. 109: 9193-5. PMID 16833257 DOI: 10.1021/Jp054956D  0.391
2005 Rosado-Reyes CM, Francisco JS, Szente JJ, Maricq MM, Frøsig Østergaard L. Dimethyl ether oxidation at elevated temperatures (295-600 K). The Journal of Physical Chemistry. A. 109: 10940-53. PMID 16331938 DOI: 10.1021/Jp054223T  0.409
2005 Goebbert DJ, Hernandez H, Francisco JS, Wenthold PG. The binding energy and bonding in dialane. Journal of the American Chemical Society. 127: 11684-9. PMID 16104745 DOI: 10.1021/Ja0424070  0.578
2005 Matthews J, Sinha A, Francisco JS. Unimolecular dissociation and thermochemistry of CH3OOH. The Journal of Chemical Physics. 122: 221101. PMID 15974643 DOI: 10.1063/1.1928228  0.377
2005 Matthews J, Sinha A, Francisco JS. The importance of weak absorption features in promoting tropospheric radical production. Proceedings of the National Academy of Sciences of the United States of America. 102: 7449-52. PMID 15890778 DOI: 10.1073/Pnas.0502687102  0.349
2005 Whitney ES, Zolot AM, McCoy AB, Francisco JS, Nesbitt DJ. Reactive scattering dynamics in atom+polyatomic systems: F+C2H6-->HF(v,J)+C2H5. The Journal of Chemical Physics. 122: 124310. PMID 15836381 DOI: 10.1063/1.1868553  0.35
2005 McCoy AB, Fry JL, Francisco JS, Mollner AK, Okumura M. Role of OH-stretch/torsion coupling and quantum yield effects in the first OH overtone spectrum of cis-cis HOONO. The Journal of Chemical Physics. 122: 104311. PMID 15836319 DOI: 10.1063/1.1859273  0.375
2005 Suitte BP, Belair SD, Francisco JS. Spectroscopic characterization of the five possible orientations of a hydrogen-bonded pair of water molecules within the cubic water octamer framework Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.043204  0.371
2005 Belair SD, Francisco JS, Singer SJ. Hydrogen bonding in cubic (H 2O) 8 and OH·(H 2O) 7 clusters Physical Review a - Atomic, Molecular, and Optical Physics. 71. DOI: 10.1103/Physreva.71.013204  0.317
2004 García P, Willner H, Oberhammer H, Francisco JS. The matrix-isolated molecular complexes CO/XF (X=Cl,Br,I) and the molecular structure of FC(O)Br. The Journal of Chemical Physics. 121: 11900-6. PMID 15634151 DOI: 10.1063/1.1814634  0.38
2004 Santiano RL, Francisco JS. Protonation study of peroxynitric acid and peroxynitrous acid. The Journal of Chemical Physics. 121: 9498-509. PMID 15538871 DOI: 10.1063/1.1784779  0.346
2004 Pernice H, Garcia P, Willner H, Francisco JS, Mills FP, Allen M, Yung YL. Laboratory evidence for a key intermediate in the Venus atmosphere: peroxychloroformyl radical. Proceedings of the National Academy of Sciences of the United States of America. 101: 14007-10. PMID 15375212 DOI: 10.1073/Pnas.0405501101  0.36
2004 Greene JR, Francisco JS, Huang J, Xu D, Jackson WM. Photodissociation studies of CBr(4) (+) and CBr(3) (+) at 267 nm using ion velocity imaging. The Journal of Chemical Physics. 121: 5868-73. PMID 15367014 DOI: 10.1063/1.1786926  0.588
2004 Matthews J, Sinha A, Francisco JS. High level ab initio study of the structure and vibrational spectra of HO(2)NO(2). The Journal of Chemical Physics. 121: 5720-7. PMID 15366995 DOI: 10.1063/1.1783131  0.385
2004 Peterson KA, Francisco JS. Does chlorine peroxide absorb below 250 nm? The Journal of Chemical Physics. 121: 2611-6. PMID 15281859 DOI: 10.1063/1.1766012  0.329
2004 Matthews J, Sinha A, Francisco JS. Relative vibrational overtone intensity of cis-cis and trans-perp peroxynitrous acid. The Journal of Chemical Physics. 120: 10543-53. PMID 15268081 DOI: 10.1063/1.1738105  0.342
2004 Poggi G, Francisco JS. An ab initio study of the competing reaction channels in the reaction of HOCO radicals with NO and O2. The Journal of Chemical Physics. 120: 5073-80. PMID 15267375 DOI: 10.1063/1.1646353  0.404
2004 von Ahsen S, Willner H, Francisco JS. Thermal decomposition of peroxy acetyl nitrate CH3C(O)OONO2. The Journal of Chemical Physics. 121: 2048-57. PMID 15260758 DOI: 10.1063/1.1767813  0.411
2004 Fry JL, Nizkorodov SA, Okumura M, Roehl CM, Francisco JS, Wennberg PO. Cis-cis and trans-perp HOONO: action spectroscopy and isomerization kinetics. The Journal of Chemical Physics. 121: 1432-48. PMID 15260688 DOI: 10.1063/1.1760714  0.34
2004 Belair SD, Hernandez H, Francisco JS. The origin of sticking between a hydroperoxy radical and a water surface. Journal of the American Chemical Society. 126: 3024-5. PMID 15012112 DOI: 10.1021/Ja030604D  0.639
2004 Enami S, Nakano Y, Hashimoto S, Kawasaki M, Aloisio S, Francisco JS. Reactions of Cl atoms with dimethyl Sulfide: A theoretical calculation and an experimental study with cavity ring-down spectroscopy Journal of Physical Chemistry A. 108: 7785-7789. DOI: 10.1021/Jp049772Y  0.728
2004 McGivern WS, Kim H, Francisco JS, North SW. Investigation of the atmospheric oxidation pathways of bromoform and dibromomethane: Initiation via UV photolysis and hydrogen abstraction Journal of Physical Chemistry A. 108: 7247-7252. DOI: 10.1021/Jp0311613  0.466
2003 Parthiban S, Lee TJ, Guha S, Francisco JS. Theoretical study of chlorine nitrates: implications for stratospheric chlorine chemistry. Journal of the American Chemical Society. 125: 10446-58. PMID 12926970 DOI: 10.1021/Ja010297G  0.674
2003 Shi Q, Belair SD, Francisco JS, Kais S. On the interactions between atmospheric radicals and cloud droplets: a molecular picture of the interface. Proceedings of the National Academy of Sciences of the United States of America. 100: 9686-90. PMID 12904576 DOI: 10.1073/Pnas.1733696100  0.306
2003 Belair SD, Francisco JS. Stability of the cubic water octamer Physical Review A. 67: 63206. DOI: 10.1103/Physreva.67.063206  0.308
2003 Peterson KA, Li Y, Francisco JS, Zou P, Webster CE, Pérez LM, Hall MB, North SW. The role of triplet states in the long wavelength absorption region of bromine nitrate Journal of Chemical Physics. 119: 7864-7870. DOI: 10.1063/1.1604374  0.303
2003 Kemeny AE, Francisco JS, Dixon DA, Feller D. Accurateab initiostudy of the energetics of phosphorus nitride: Heat of formation, ionization potential, and electron affinity The Journal of Chemical Physics. 118: 8290-8295. DOI: 10.1063/1.1565317  0.314
2003 Watts JD, Francisco JS. Molecular structure, vibrational frequencies, energetics, and excited states of the HOONO+ ions Journal of Chemical Physics. 118: 1721-1728. DOI: 10.1063/1.1531661  0.407
2003 Guha S, Francisco JS. An ab initio study of the pathways for the reaction between CH3O2 and BrO radicals Journal of Chemical Physics. 118: 1779-1793. DOI: 10.1063/1.1531099  0.628
2003 Bean BD, Mollner AK, Nizkorodov SA, Nair G, Okumura M, Sander SP, Peterson KA, Francisco JS. Cavity Ringdown Spectroscopy of cis-cis HOONO and the HOONO/HONO 2 Branching Ratio in the Reaction OH + NO2 + M Journal of Physical Chemistry A. 107: 6974-6985. DOI: 10.1021/Jp034407C  0.316
2003 Aloisio S, Francisco JS. Complexes of hydroperoxyl radical with glyoxal, methylglyoxal, methylvinyl ketone, acrolein, and methacrolein: Possible new sinks for HO2 in the atmosphere? Journal of Physical Chemistry A. 107: 2492-2496. DOI: 10.1021/Jp022636D  0.729
2003 Dixon DA, Feller D, Francisco JS. Molecular structure, vibrational frequencies, and energetics of the HCO, HOCO, and HCO2 anions Journal of Physical Chemistry A. 107: 186-190. DOI: 10.1021/Jp0220736  0.355
2003 Aaltonen ET, Francisco JS. HOSO2−H2O Radical Complex and Its Possible Effects on the Production of Sulfuric Acid in the Atmosphere Journal of Physical Chemistry A. 107: 1216-1221. DOI: 10.1021/Jp021977O  0.384
2003 Feller D, Dixon DA, Francisco JS. Coupled Cluster Theory Determination of the Heats of Formation of Combustion-Related Compounds:  CO, HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH The Journal of Physical Chemistry A. 107: 1604-1617. DOI: 10.1021/Jp021569K  0.32
2003 Hansen JC, Li Y, Rosado-Reyes CM, Francisco JS, Szente JJ, Maricq MM. Theoretical and experimental investigation of the UV cross section and kinetics of the methyl formate peroxy radical Journal of Physical Chemistry A. 107: 5306-5316. DOI: 10.1021/Jp021180X  0.643
2002 Hansen JC, Francisco JS. Radical-molecule complexes: changing our perspective on the molecular mechanisms of radical-molecule reactions and their impact on atmospheric chemistry. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 3: 833-40. PMID 12465180 DOI: 10.1002/1439-7641(20021018)3:10<833::Aid-Cphc833>3.0.Co;2-0  0.6
2002 Odeh IN, Francisco JS, Margerum DW. New pathways for chlorine dioxide decomposition in basic solution Inorganic Chemistry. 41: 6500-6506. PMID 12444796 DOI: 10.1021/Ic0204676  0.354
2002 Eisfeld W, Francisco JS. Are helionitronium trications stable Proceedings of the National Academy of Sciences of the United States of America. 99: 15303-15307. PMID 12429854 DOI: 10.1073/Pnas.242490299  0.351
2002 Xu D, Huang J, Francisco JS, Hansen JC, Jackson WM. Photodissociation of carbonic dibromide at 267 nm: Observation of three-body dissociation and molecular elimination of Br2 Journal of Chemical Physics. 117: 7483-7490. DOI: 10.1063/1.1509063  0.602
2002 Clements TG, Continetti RE, Francisco JS. Exploring the OH+CO→H+CO2 potential surface via dissociative photodetachment of (HOCO)- Journal of Chemical Physics. 117: 6478-6488. DOI: 10.1063/1.1505439  0.408
2002 Francisco JS. Coupled cluster study of the energetic and spectroscopic properties of OPOx (x=O,+1,−1) Journal of Chemical Physics. 117: 3190-3195. DOI: 10.1063/1.1494063  0.351
2002 Xu D, Francisco JS, Huang J, Jackson WM. Ultraviolet photodissociation of bromoform at 234 and 267 nm by means of ion velocity imaging Journal of Chemical Physics. 117: 2578. DOI: 10.1063/1.1491877  0.322
2002 McGivern WS, Francisco JS, North SW. Investigation of the atmospheric oxidation pathways of bromoform: Initiation via OH/Cl reactions Journal of Physical Chemistry A. 106: 6395-6400. DOI: 10.1021/Jp0255886  0.427
2002 Dixon DA, Jong WAD, Peterson KA, Francisco JS. Heats of Formation of CBr, CHBr, and CBr2 from Ab Initio Quantum Chemistry Journal of Physical Chemistry A. 106: 4725-4728. DOI: 10.1021/Jp0147067  0.324
2002 Chen Y, Zhu L, Francisco JS. Wavelength-Dependent Photolysis ofn-Butyraldehyde andi-Butyraldehyde in the 280−330-nm Region Journal of Physical Chemistry A. 106: 7755-7763. DOI: 10.1021/Jp014544E  0.328
2002 Staikova M, Donaldson DJ, Francisco JS. Overtone-Induced Reactions on the HO2NO2 Potential Surface Journal of Physical Chemistry A. 106: 3023-3028. DOI: 10.1021/Jp0143746  0.448
2002 Dixon DA, Feller D, Zhan C, Francisco JS. Decomposition Pathways of Peroxynitrous Acid:  Gas-Phase and Solution Energetics The Journal of Physical Chemistry A. 106: 3191-3196. DOI: 10.1021/Jp013783Z  0.44
2002 Good DA, Francisco JS. A computational study of the reaction of methyl formate with ·H and ·CH3 radicals Journal of Physical Chemistry A. 106: 1733-1738. DOI: 10.1021/Jp012905K  0.39
2002 Peterson SD, Francisco JS. Theoretical study of the thermal decomposition pathways of 2-H heptafluoropropane Journal of Physical Chemistry A. 106: 3106-3113. DOI: 10.1021/Jp012763U  0.392
2001 Miller CE, Francisco JS. The formation of a surprisingly stable HO2-H2SO4 complex [1] Journal of the American Chemical Society. 123: 10387-10388. PMID 11603990 DOI: 10.1021/Ja016268N  0.314
2001 Liu Q, Schurter LM, Muller CE, Aloisio S, Francisco JS, Margerum DW. Kinetics and mechanisms of aqueous ozone reactions with bromide, sulfite, hydrogen sulfite, iodide, and nitrite ions Inorganic Chemistry. 40: 4436-4442. PMID 11487352 DOI: 10.1021/Ic000919J  0.718
2001 Li Y, Francisco JS. Complete active space self-consistent field and multireference configuration interaction studies of the low-lying excited states of the ClO–H2O radical complex Journal of Chemical Physics. 115: 8381-8383. DOI: 10.1063/1.1412001  0.321
2001 Peterson KA, Flowers BA, Francisco JS. Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x=0, +1, -1) Journal of Chemical Physics. 115: 7513-7521. DOI: 10.1063/1.1405435  0.356
2001 Francisco JS. Deprotonation energy of HO2: Basis set limit energies Journal of Chemical Physics. 115: 6373-6375. DOI: 10.1063/1.1402169  0.345
2001 Francisco JS. Protonated nitrous acid (H2ONO+): Molecular structure, vibrational frequencies, and proton affinity Journal of Chemical Physics. 115: 2117-2122. DOI: 10.1063/1.1383987  0.387
2001 Li Y, Francisco JS. CASSCF and MRCI studies of the electronic excited states of CH2Cl and CH2Br Journal of Chemical Physics. 114: 2879-2882. DOI: 10.1063/1.1346577  0.336
2001 Li Y, Francisco JS. A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl Journal of Chemical Physics. 114: 2192-2196. DOI: 10.1063/1.1336542  0.346
2001 Li Y, Francisco JS. Low-lying excited states of HO2–HONO, HO2–HONO2, and HO2–HO2NO2 complexes Journal of Chemical Physics. 114: 211-214. DOI: 10.1063/1.1328749  0.345
2001 and SG, Francisco JS. An Investigation of the Structures, Vibrational Spectra, and Relative Energetics of CH3COBrO3 Isomers Journal of Physical Chemistry A. 105: 4495-4503. DOI: 10.1021/Jp0038409  0.422
2001 Flowers BA, Francisco JS. Ab Initio Characterization of the Structure, Vibrational, and Energetic Properties of Br-·HOCl, Cl-·HOBr, and Br-·HOBr Anionic Complexes Journal of Physical Chemistry A. 105: 494-500. DOI: 10.1021/Jp003229+  0.383
2001 Miller CE, Francisco JS. Proton Affinity of Peroxyacetyl Nitrate (PAN) Journal of Physical Chemistry A. 105: 750-754. DOI: 10.1021/Jp0030185  0.394
2001 Miller CE, Francisco JS. Symmetry Breaking and the Molecular Structure of NO3 Journal of Physical Chemistry A. 105: 1662-1668. DOI: 10.1021/Jp002349E  0.369
2001 Roehl CM, Mazely TL, Friedl RR, Li Y, Francisco JS, Sander SP. NO2 quantum yield from the 248 nm photodissociation of peroxynitric acid (HO2NO2) Journal of Physical Chemistry A. 105: 1592-1598. DOI: 10.1021/Jp001982X  0.347
2000 Aloisio S, Francisco JS. Radical-water complexes in Earth's atmosphere. Accounts of Chemical Research. 33: 825-30. PMID 11123881 DOI: 10.1021/ar000097u  0.695
2000 Li Y, Francisco JS. CASSCF and MRCI studies on the electronic excited states of CHBrO, CClBrO, and CBr2O Journal of Chemical Physics. 113: 1807-1812. DOI: 10.1063/1.481984  0.367
2000 Li Y, Francisco JS. Ab initio studies on the low-lying excited states of ClO3 and BrO3 Journal of Chemical Physics. 112: 8866-8870. DOI: 10.1063/1.481501  0.346
2000 Peterson KA, Francisco JS. Low-lying excited states of HOOOCl and HOOOBr The Journal of Chemical Physics. 112: 8483-8486. DOI: 10.1063/1.481450  0.33
2000 Li Y, Francisco JS, Peterson KA. A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO The Journal of Chemical Physics. 113: 8556-8560. DOI: 10.1063/1.1318751  0.349
2000 Hansen JC, Li Y, Francisco JS, Szente JJ, Maricq MM. Experimental and computational study of the methyl formate radical ultraviolet spectrum Journal of Chemical Physics. 113: 6465-6468. DOI: 10.1063/1.1318741  0.571
2000 Li Y, Francisco JS. High level ab initio studies on the excited states of HOCO radical Journal of Chemical Physics. 113: 7963-7970. DOI: 10.1063/1.1316011  0.349
2000 Li Y, Francisco JS. High level ab initio molecular orbital theory study of the structure, vibrational spectrum, stability, and low-lying excited states of HOONO Journal of Chemical Physics. 113: 7976-7981. DOI: 10.1063/1.1316010  0.363
2000 Michalowski BA, Francisco JS, Li S, Barrie LA, Bottenheim JW, Shepson PB. A computer model study of multiphase chemistry in the Arctic boundary layer during polar sunrise Journal of Geophysical Research. 105: 15131-15145. DOI: 10.1029/2000Jd900004  0.319
2000 Aloisio S, Francisco JS. Complexes of Hydroxyl and Hydroperoxyl Radical with Formaldehyde, Acetaldehyde, and Acetone Journal of Physical Chemistry A. 104: 3211-3224. DOI: 10.1021/Jp993789C  0.727
2000 McGivern WS, Derecskei-Kovacs aA, North SW, Francisco JS. Computationally Efficient Methodology to Calculate C−H and C−X (X = F, Cl, and Br) Bond Dissociation Energies in Haloalkanes Journal of Physical Chemistry A. 104: 7916-7916. DOI: 10.1021/Jp993275D  0.37
2000 Aloisio S, Francisco JS. A Density Functional Study of the H2O−HOCO Complex Journal of Physical Chemistry A. 104: 404-407. DOI: 10.1021/Jp9928356  0.73
2000 Nickolaisen SL, Roehl CM, Blakeley LK, Friedl RR, Francisco JS, Liu R, Sander SP. Temperature Dependence of the HO(sub 2) + CIO Reaction. 1. Reaction Kinetics by Pulsed Photolysis-Ultraviolet Absorption and ab initio Studies of the Potential Surface Journal of Physical Chemistry A. 104: 308-319. DOI: 10.1021/Jp992753H  0.408
2000 Good DA, Hansen J, Kamoboures M, Santiono aR, Francisco JS. An Experimental and Computational Study of the Kinetics and Mechanism of the Reaction of Methyl Formate with Cl Atoms Journal of Physical Chemistry A. 104: 1505-1511. DOI: 10.1021/Jp992478Z  0.64
2000 Francisco JS. Coupled Cluster and Second-Order Møller−Plesset Perturbation Studies of the Mechanism of the Gas-Phase Atom−Radical Reaction of Atomic Hydrogen with CF2 Radical Journal of Physical Chemistry A. 104: 1499-1504. DOI: 10.1021/Jp992319F  0.368
2000 Good DA, Francisco JS. Tropospheric Oxidation Mechanism of Dimethyl Ether and Methyl Formate Journal of Physical Chemistry A. 104: 1171-1185. DOI: 10.1021/Jp9919718  0.364
2000 Pradeep T, Ma S, Shen J, Francisco JS, Cooks RG. Activation of Dioxygen by Halocarbon Ions The Journal of Physical Chemistry A. 104: 6804-6808. DOI: 10.1021/Jp001682F  0.465
2000 Guha S, Francisco JS. A Theoretical Examination of the Isomerization Pathways for HBrO3Isomers Journal of Physical Chemistry A. 104: 9321-9327. DOI: 10.1021/Jp001604S  0.656
2000 Aloisio S, Francisco JS. Reaction rate constant determination of association reactions using theoretical calculations: a case study of the HO2 + NO2 reaction Journal of Physical Chemistry A. 104: 6212-6217. DOI: 10.1021/Jp000736I  0.742
2000 and SA, Francisco JS, Friedl RR. Experimental Evidence for the Existence of the HO2−H2O Complex Journal of Physical Chemistry A. 104: 6597-6601. DOI: 10.1021/Jp0006330  0.367
2000 Dixon DA, Peterson KA, Francisco JS. Molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO Journal of Physical Chemistry A. 104: 6227-6232. DOI: 10.1021/Jp0005571  0.378
2000 Aloisio S, Francisco JS. New radical - Molecule association compounds Journal of the American Chemical Society. 122: 9196-9200. DOI: 10.1021/Ja000891A  0.695
1999 Li Y, Francisco JS. A CASSCF–MRCI study on the low-lying excited states of CH3OCl Journal of Chemical Physics. 111: 8384-8388. DOI: 10.1063/1.480180  0.344
1999 Li Z, Francisco JS. A coupled-cluster study of the HOBr→HBrO transition state Journal of Chemical Physics. 111: 5780-5782. DOI: 10.1063/1.479875  0.329
1999 Francisco JS. A coupled-cluster study of the mechanism for the CHF+H reaction The Journal of Chemical Physics. 111: 3457-3463. DOI: 10.1063/1.479672  0.382
1999 Flowers BA, Francisco JS. A coupled-cluster study of the molecular structure, vibrational frequencies, and energetics of COBr+ and BrCO+ cations Journal of Chemical Physics. 111: 3464-3467. DOI: 10.1063/1.479631  0.336
1999 Aloisio S, Li Y, Francisco JS. Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O Journal of Chemical Physics. 110: 9017-9019. DOI: 10.1063/1.478821  0.704
1999 Liu R, Maricq MM, Li Y, Francisco JS. Ab initio study of the electronic spectrum of the CH3OCH2 radical Journal of Chemical Physics. 110: 4410-4412. DOI: 10.1063/1.478323  0.35
1999 Li Y, Francisco JS. A CASSCF-MRCI study of the electronic excited states of FClO and FOCl Journal of Chemical Physics. 110: 2404-2409. DOI: 10.1063/1.477945  0.33
1999 Miller CE, Lynton aJI, Keevil DM, Francisco JS. Dissociation Pathways of Peroxyacetyl Nitrate (PAN) Journal of Physical Chemistry A. 103: 11451-11459. DOI: 10.1021/Jp992667H  0.378
1999 Good DA, Kamboures M, Santiano R, Francisco JS. Atmospheric Oxidation of Fluorinated Ethers, E143a (CF3OCH3), E134 (CHF2OCHF2), and E125 (CHF2OCF3) Journal of Physical Chemistry A. 103: 9230-9240. DOI: 10.1021/Jp991979H  0.365
1999 Guha S, Francisco JS. An Examination Of The Reaction Pathways For The Hooobr And Hoobro Complexes Formed From The Ho2 + Bro Reaction Journal of Physical Chemistry A. 103: 8000-8007. DOI: 10.1021/Jp9918961  0.629
1999 Hansen JC, Li Y, Francisco JS, Li Z. On The Mechanism Of The Bro + Ch2O Reaction Journal of Physical Chemistry A. 103: 8543-8546. DOI: 10.1021/Jp991757J  0.644
1999 Aloisio S, Francisco JS. Structure and Energetics of Hydrogen Bonded HOx−HNO3 Complexes Journal of Physical Chemistry A. 103: 6049-6053. DOI: 10.1021/Jp9910789  0.739
1999 Peterson S, Good DA, Francisco JS. A Density Functional Study of the Structures and Energetics of CXBrO where X = H, Cl, and Br Journal of Physical Chemistry A. 103: 916-920. DOI: 10.1021/Jp983715L  0.346
1999 Crawford MA, Wallington TJ, Szente JJ, Maricq MM, Francisco JS. Kinetics And Mechanism Of The Acetylperoxy + Ho2 Reaction Journal of Physical Chemistry A. 103: 365-378. DOI: 10.1021/Jp983150T  0.4
1999 Aloisio S, Francisco JS. Water complexation as a means of stabilizing the metastable HO3 radical Journal of the American Chemical Society. 121: 8592-8596. DOI: 10.1021/Ja991001Y  0.727
1999 Richardson SL, Francisco JS, Mebel A, Morokuma K. Can chlorine anion catalyze the reaction of HOC1 with HCI Computer Physics Communications. 724. DOI: 10.1016/S0010-4655(06)70127-8  0.337
1998 Li Z, Francisco JS. High level ab initio molecular orbital study of the structures and vibrational spectra of CHBr+ and CBr+ Journal of Chemical Physics. 110: 817-822. DOI: 10.1063/1.478049  0.38
1998 Francisco JS, Parthiban S, Lee TJ. Adiabatic electron affinity and ionization potential for BrO radical Journal of Chemical Physics. 109: 10818-10822. DOI: 10.1063/1.477778  0.509
1998 Francisco JS. Post-Hartree-Fock study on FOCl + and FClO + Journal of Chemical Physics. 108: 659-663. DOI: 10.1063/1.475427  0.345
1998 and SG, Francisco JS. Structures, Vibrational Spectra, and Relative Energetics of CH3BrO3 Isomers Journal of Physical Chemistry A. 102: 2072-2079. DOI: 10.1021/Jp993964P  0.427
1998 Guha S, Francisco JS. Density-Functional Study Of The Equilibrium Structures, Vibrational Spectra, And Energetics Of Ch3Obr And Ch3Bro Journal of Physical Chemistry A. 102: 9970-9974. DOI: 10.1021/Jp983216K  0.583
1998 O'Brien JM, Czuba E, Hastie DR, Francisco JS, Shepson PB. Determination of the Hydroxy Nitrate Yields from the Reaction of C2−C6 Alkenes with OH in the Presence of NO Journal of Physical Chemistry A. 102: 8903-8908. DOI: 10.1021/Jp982320Z  0.365
1998 Guha S, Francisco JS. A Density Functional Study Of The Equilibrium Structure, Vibrational Spectrum, And Heat Of Formation Of Br2O3 Journal of Physical Chemistry A. 102: 6702-6705. DOI: 10.1021/Jp9819184  0.559
1998 Liu R, Francisco JS. Ab Initio Study Of The Mechanism For The Reaction Of Cf2 Radicals With Oh Journal of Physical Chemistry A. 102: 9869-9875. DOI: 10.1021/Jp981804S  0.409
1998 Francisco JS, Clark J. Study Of The Stability Of Brclo3 Isomers Journal of Physical Chemistry A. 102: 2209-2214. DOI: 10.1021/Jp972853S  0.365
1998 Nash JJ, Francisco JS. Unimolecular Decomposition Pathways of Dimethyl Ether: An ab Initio Study Journal of Physical Chemistry A. 102: 236-241. DOI: 10.1021/Jp9722566  0.373
1998 Nicoll G, Francisco JS. Carbon Atom-Initiated Degradation of Carbon Tetrachloride in the Presence of Molecular Oxygen:  A Product and Mechanistic Study Environmental Science & Technology. 32: 3200-3206. DOI: 10.1021/Es980475E  0.751
1997 Francisco JS, Liu R. An ab initio study of OCCN and OCCN Journal of Chemical Physics. 107: 3840-3844. DOI: 10.1063/1.474743  0.375
1997 Miller CE, Nickolaisen SL, Francisco JS, Sander SP. The OBrO C(2A2)←X(2B1) absorption spectrum Journal of Chemical Physics. 107: 2300-2307. DOI: 10.1063/1.474606  0.337
1997 Clark J, Francisco JS. Study Of The Stability Of Cl2O3 Using Ab Initio Methods Journal of Physical Chemistry A. 101: 7145-7153. DOI: 10.1021/Jp971465N  0.381
1997 Crawford MA, Szente JJ, Maricq MM, Francisco JS. Kinetics of the Reaction between Cyclopentylperoxy Radicals and HO2 Journal of Physical Chemistry A. 101: 5337-5343. DOI: 10.1021/Jp9710704  0.381
1997 Guha S, Francisco JS. A Density Functional Study Of The Structure, Vibrational Spectra, And Relative Energetics Of Xbro2 Isomers (Where X = H, Cl, And Br) Journal of Physical Chemistry A. 101: 5347-5359. DOI: 10.1021/Jp970166V  0.571
1997 Horwitz RJ, Francisco JS, Guest JA. Photofragmentation of Acetyl Cyanide at 193 nm Journal of Physical Chemistry A. 101: 1231-1237. DOI: 10.1021/Jp963800Y  0.361
1997 Dibble TS, Francisco JS. Structure, vibrational frequencies, and stability of a reactive intermediate: FOONO Journal of the American Chemical Society. 119: 2894-2895. DOI: 10.1021/Ja952332N  0.372
1995 Schneider WF, Maricq MM, Francisco JS. The vibrational spectrum of FC(O)O radical: A challenging case for single-reference electron correlation methods Journal of Chemical Physics. 103: 6601-6607. DOI: 10.1063/1.470389  0.377
1995 Francisco JS, Richardson SL. Determination of the CC bond dissociation energy in cyanogen Journal of Chemical Physics. 102: 1100-1101. DOI: 10.1063/1.469460  0.332
1995 Dibble TS, Maricq MM, Szente JJ, Francisco JS. Kinetics Of The Reaction Of Cf3O With No The Journal of Physical Chemistry. 99: 17394-17402. DOI: 10.1021/J100048A014  0.305
1995 Maricq MM, Szente JJ, Khitrov GA, Dibble TS, Francisco JS. CF3CO dissociation kinetics The Journal of Physical Chemistry. 99: 11875-11882. DOI: 10.1021/J100031A014  0.313
1995 Dibble TS, Francisco JS. Ab Initio Study of the Structure, Binding Energy, and Vibrations of the HOCl-H2O Complex The Journal of Physical Chemistry. 99: 1919-1922. DOI: 10.1021/J100007A021  0.363
1994 Francisco JS, Richardson SL. Determination of the heats of formation of CCCN and HCCCN Journal of Chemical Physics. 101: 7707-7711. DOI: 10.1063/1.468264  0.365
1994 Dibble TS, Francisco JS, Deeth RJ, Hand MR, Williams IH. Complete active space self-consistent field and density functional study of FNO The Journal of Chemical Physics. 100: 459-463. DOI: 10.1063/1.466960  0.332
1994 Francisco JS. A computational study of the reaction of the FO radical with H2 Journal of Chemical Physics. 100: 2896-2899. DOI: 10.1063/1.466431  0.401
1994 Francisco JS, Sander SP, Lee TJ, Rendell AP. Structures, Relative Stabilities, And Spectra Of Isomers Of Hclo2 The Journal of Physical Chemistry. 98: 5644-5649. DOI: 10.1021/J100073A012  0.46
1993 Maricq MM, Szente JJ, Khitrov GA, Francisco JS. Temperature dependent kinetics of the formation and self‐reactions of FC(O)O2 and FC(O)O radicals Journal of Chemical Physics. 98: 9522-9531. DOI: 10.1063/1.464383  0.324
1993 Maricq MM, Szente JJ, Li Z, Francisco JS. Visible absorption spectroscopy of the B 2A1–X 2B2 transition of fluoroformyloxyl radical, FC(O)O Journal of Chemical Physics. 98: 784-790. DOI: 10.1063/1.464241  0.348
1991 McKay RI, Uichanco AS, Bradley AJ, Holdsworth JR, Francisco JS, Steinfeld JI, Knight AEW. Direct observation of silicon (3P) following state‐selected photofragmentation of à 1B1 silylene Journal of Chemical Physics. 95: 1688-1695. DOI: 10.1063/1.461019  0.533
1989 Li Z, Francisco JS. Dissociation dynamics of perhaloalkoxy radicals Journal of the American Chemical Society. 111: 5660-5667. DOI: 10.1021/Ja00197A024  0.346
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