Jeremy S. Kua, Ph.D. - Publications

Affiliations: 
2001 California Institute of Technology, Pasadena, CA 
Area:
Theoretical chemistry

28 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
2019 Kua J. Exploring Free Energy Profiles of Uracil and Cytosine Reactions with Formaldehyde. The Journal of Physical Chemistry. A. 123: 3840-3850. PMID 30957998 DOI: 10.1021/Acs.Jpca.9B02105  0.383
2018 Thrush KL, Kua J. Reactions of Glycolonitrile with Ammonia and Water: A Free Energy Map Journal of Physical Chemistry A. 122: 6769-6779. PMID 30063827 DOI: 10.1021/Acs.Jpca.8B05900  0.303
2017 Kua J, Loli H. Porphinogen Formation from the Co-Oligomerization of Formaldehyde and Pyrrole: Free Energy Pathways Journal of Physical Chemistry A. 121: 8154-8165. PMID 28961397 DOI: 10.1021/Acs.Jpca.7B08685  0.35
2016 Kua J, Sweet LM. Preliminary Oligomerization in a Glycolic Acid-Glycine Mixture: A Free Energy Map. Journal of Physical Chemistry A. 120: 7577-7588. PMID 27606944 DOI: 10.1021/Acs.Jpca.6B08076  0.377
2016 Kua J, Thrush KL. HCN, Formamidic Acid, and Formamide in Aqueous Solution: A Free-Energy Map. Journal of Physical Chemistry B. 120: 8175-8185. PMID 27016454 DOI: 10.1021/Acs.Jpcb.6B01690  0.345
2015 Kua J, Rodriguez AA, Marucci LA, Galloway MM, De Haan DO. Free energy map for the co-oligomerization of formaldehyde and ammonia. The Journal of Physical Chemistry. A. 119: 2122-31. PMID 25686471 DOI: 10.1021/Jp512396D  0.332
2013 Kua J, Avila JE, Lee CG, Smith WD. Mapping the kinetic and thermodynamic landscape of formaldehyde oligomerization under neutral conditions. The Journal of Physical Chemistry. A. 117: 12658-67. PMID 24191666 DOI: 10.1021/Jp4098292  0.376
2013 Kua J, Galloway MM, Millage KD, Avila JE, De Haan DO. Glycolaldehyde monomer and oligomer equilibria in aqueous solution: comparing computational chemistry and NMR data. The Journal of Physical Chemistry. A. 117: 2997-3008. PMID 23477589 DOI: 10.1021/Jp312202J  0.366
2011 Kua J, Krizner HE, Haan DOD. Thermodynamics and Kinetics of Imidazole Formation from Glyoxal, Methylamine, and Formaldehyde: A Computational Study Journal of Physical Chemistry A. 115: 1667-1675. PMID 21322623 DOI: 10.1021/Jp111527X  0.367
2009 Kua J, Daly RC, Tomlin KM, van Duin AC, Brill TB, Beal RW, Rheingold AL. Self-assembly of SbCl3 and 1,4-dioxane: cubic structure connected by very weak bonds. The Journal of Physical Chemistry. A. 113: 11443-53. PMID 19785393 DOI: 10.1021/Jp908205X  0.571
2008 Krizner HE, Haan DOD, Kua J. Thermodynamics and kinetics of methylglyoxal dimer formation: a computational study. Journal of Physical Chemistry A. 112: 6994-7001. PMID 19480424 DOI: 10.1021/Jp903213K  0.369
2008 Kua J, Gyselbrecht CR. Favoring heterotrimeric boroxine formation using an internal Lewis base: a computational study. Journal of Physical Chemistry A. 112: 9128-9133. PMID 18754609 DOI: 10.1021/Jp8047983  0.346
2007 Kua J, Gyselbrecht CR. Thermodynamics and kinetics of methylboroxine.amine adduct formation: a computational study. Journal of Physical Chemistry A. 111: 4759-4766. PMID 17503791 DOI: 10.1021/Jp0708594  0.353
2006 Kua J, Tomlin KM. Computational study of multiple-decker sandwich and rice-ball structures of neutral titanium-benzene clusters. Journal of Physical Chemistry A. 110: 11988-11994. PMID 17064187 DOI: 10.1021/Jp065341Z  0.351
2006 Kua J, Fletcher MN, Iovine PM. Effect of para-substituents and solvent polarity on the formation of triphenylboroxine.amine adducts. The Journal of Physical Chemistry. A. 110: 8158-66. PMID 16805503 DOI: 10.1021/Jp062055E  0.362
2005 Kua J, Iovine PM. Formation of para-substituted triphenylboroxines: a computational study. The Journal of Physical Chemistry. A. 109: 8938-43. PMID 16834298 DOI: 10.1021/Jp053525S  0.352
2005 Wong CF, Kua J, Zhang Y, Straatsma TP, McCammon JA. Molecular docking of balanol to dynamics snapshots of protein kinase A. Proteins. 61: 850-8. PMID 16245317 DOI: 10.1002/Prot.20688  0.315
2003 Xu X, Kua J, Periana RA, Goddard WA. Structure, bonding, and stability of a catalytica platinum(II) catalyst: A computational study Organometallics. 22: 2057-2068. DOI: 10.1021/Om0202165  0.454
2003 Zhang Y, Kua J, McCammon JA. Influence of Structural Fluctuation on Enzyme Reaction Energy Barriers in Combined Quantum Mechanical/Molecular Mechanical Studies The Journal of Physical Chemistry B. 107: 4459-4463. DOI: 10.1021/Jp022525E  0.355
2002 Zhang Y, Kua J, McCammon JA. Role of the catalytic triad and oxyanion hole in acetylcholinesterase catalysis: an ab initio QM/MM study. Journal of the American Chemical Society. 124: 10572-7. PMID 12197759 DOI: 10.1021/Ja020243M  0.359
2002 Kua J, Xu X, Periana RA, Goddard WA. Stability and thermodynamics of the PtCl2 type catalyst for activating methane to methanol: A computational study Organometallics. 21: 511-525. DOI: 10.1021/Om0101691  0.395
2001 Kua J, Lauhon LJ, Ho W, Goddard WA. Direct comparisons of rates for low temperature diffusion of hydrogen and deuterium on Cu(001) from quantum mechanical calculations and scanning tunneling microscopy experiments Journal of Chemical Physics. 115: 5620-5624. DOI: 10.1063/1.1396815  0.431
2001 Ihee H, Kua J, Goddard WA, Zewail AH. CF2XCF2X and CF2XCF2· radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments Journal of Physical Chemistry A. 105: 3623-3632. DOI: 10.1021/Jp004035X  0.328
2001 Goddard WA, Cagin T, Blanco M, Vaidehi N, Dasgupta S, Floriano W, Belmares M, Kua J, Zamanakos G, Kashihara S, Iotov M, Gao G. Strategies for multiscale modeling and simulations of organic materials: Polymers and biopolymers Computational and Theoretical Polymer Science. 11: 329-343. DOI: 10.1016/S1089-3156(01)00025-3  0.485
2000 Kua J, Faglioni F, Goddard WA. Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-m(CH3)mwithn= 1, 2, 3 andm≤non Pt, Ir, Os, Pd, Rh, and Ru Journal of the American Chemical Society. 122: 2309-2321. DOI: 10.1021/Ja993336L  0.407
1999 Kua J, Goddard WA. Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru):  Application to Direct Methanol Fuel Cells Journal of the American Chemical Society. 121: 10928-10941. DOI: 10.1021/Ja9844074  0.447
1998 Kua J, Goddard WA. Chemisorption of Organics on Platinum. 2. Chemisorption of C2Hxand CHxon Pt(111) The Journal of Physical Chemistry B. 102: 9492-9500. DOI: 10.1021/Jp982527S  0.457
1998 Kua J, Goddard WA. Chemisorption of Organics on Platinum. 1. The Interstitial Electron Model The Journal of Physical Chemistry B. 102: 9481-9491. DOI: 10.1021/Jp9825260  0.449
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