James D. Kubicki - Publications

Affiliations: 
Pennsylvania State University, State College, PA, United States 
Area:
Environmental Engineering, Applied Mathematics

168 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 Watts HD, O'Day PA, Kubicki JD. Gibbsite (100) and Kaolinite (100) Sorption of Cadmium (II): A Density Functional Theory and XANES Study of Structures and Energies. The Journal of Physical Chemistry. A. PMID 31251626 DOI: 10.1021/acs.jpca.9b05159  1
2019 Yang H, McManus JB, Oehme D, Singh A, Yingling YG, Tien M, Kubicki JD. Simulations of Cellulose Synthesis Initiation and Termination in Bacteria. The Journal of Physical Chemistry. B. PMID 30983346 DOI: 10.1021/acs.jpcb.9b02433  0.52
2018 McManus JB, Wilson L, Yang H, Kubicki JD, Tien M. Kinetic analysis of cellulose synthase of Gluconacetobacter hansenii in whole cells and in purified form. Enzyme and Microbial Technology. 119: 24-29. PMID 30243383 DOI: 10.1016/j.enzmictec.2018.08.005  0.52
2018 Kubicki JD, Yang H, Sawada D, O'Neill H, Oehme D, Cosgrove D. The Shape of Native Plant Cellulose Microfibrils. Scientific Reports. 8: 13983. PMID 30228280 DOI: 10.1038/s41598-018-32211-w  0.52
2018 McManus JB, Yang H, Wilson L, Kubicki JD, Tien M. Initiation, Elongation, and Termination of Bacterial Cellulose Synthesis. Acs Omega. 3: 2690-2698. PMID 30023847 DOI: 10.1021/acsomega.7b01808  0.52
2018 Yang H, Watts HD, Gibilterra V, Weiss TB, Petridis L, Cosgrove DJ, Kubicki JD. Quantum Calculations on Plant Cell Wall Component Interactions. Interdisciplinary Sciences, Computational Life Sciences. PMID 29582245 DOI: 10.1007/s12539-018-0293-4  1
2016 Gu C, Wang Z, Kubicki JD, Wang X, Zhu M. X-ray Absorption Spectroscopic Quantification and Speciation Modeling of Sulfate Adsorption on Ferrihydrite Surfaces. Environmental Science & Technology. PMID 27377619 DOI: 10.1021/acs.est.6b00753  1
2016 Wang T, Yang H, Kubicki JD, Hong M. Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations. Biomacromolecules. PMID 27192562 DOI: 10.1021/acs.biomac.6b00441  1
2016 Hadi P, Ning C, Kubicki JD, Mueller K, Fagan JW, Luo Z, Weng L, McKay G. Sustainable development of a surface-functionalized mesoporous aluminosilicate with ultra-high ion exchange efficiency Inorganic Chemistry Frontiers. 3: 502-513. DOI: 10.1039/c5qi00182j  1
2016 Tuladhar A, Dewan S, Kubicki JD, Borguet E. Spectroscopy and Ultrafast Vibrational Dynamics of Strongly Hydrogen Bonded OH Species at the α-Al2O3(112-0)/H2O Interface Journal of Physical Chemistry C. 120: 16153-16161. DOI: 10.1021/acs.jpcc.5b12486  1
2015 Lee CM, Kubicki JD, Fan B, Zhong L, Jarvis MC, Kim SH. Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra. The Journal of Physical Chemistry. B. PMID 26615832 DOI: 10.1021/acs.jpcb.5b08015  1
2015 Yang H, Zimmer J, Yingling YG, Kubicki JD. How Cellulose Elongates-A QM/MM Study of the Molecular Mechanism of Cellulose Polymerization in Bacterial CESA. The Journal of Physical Chemistry. B. 119: 6525-35. PMID 25942604 DOI: 10.1021/acs.jpcb.5b01433  1
2015 Min Y, Kubicki JD, Jun YS. Plagioclase dissolution during CO₂-SO₂ cosequestration: effects of sulfate. Environmental Science & Technology. 49: 1946-54. PMID 25549263 DOI: 10.1021/es504586u  1
2015 Ridley MK, Machesky ML, Kubicki JD. Experimental study of strontium adsorption on anatase nanoparticles as a function of size with a density functional theory and CD model interpretation. Langmuir : the Acs Journal of Surfaces and Colloids. 31: 703-13. PMID 25517626 DOI: 10.1021/la503932e  1
2015 Bellucci F, Lee SS, Kubicki JD, Bandura A, Zhang Z, Wesolowski DJ, Fenter P. Rb+ adsorption at the quartz(101) - Aqueous interface: Comparison of resonant anomalous X-ray reflectivity with ab initio calculations Journal of Physical Chemistry C. 119: 4778-4788. DOI: 10.1021/jp510139t  1
2014 Watts HD, Tribe L, Kubicki JD. Arsenic adsorption onto minerals: Connecting experimental observations with density functional theory calculations Minerals. 4: 208-240. DOI: 10.3390/min4020208  1
2014 Morrow CP, Olsen AA, Kubicki JD. Quantum mechanical modeling of hydrolysis and H2O-exchange in Mg-, Ca-, and Nisilicate clusters: Implications for dissolution mechanisms of olivine minerals American Mineralogist. 99: 2303-2312. DOI: 10.2138/am-2014-4635  1
2014 Wang HW, Dellostritto MJ, Kumar N, Kolesnikov AI, Kent PRC, Kubicki JD, Wesolowski DJ, Sofo JO. Vibrational density of states of strongly H-bonded interfacial water: Insights from inelastic neutron scattering and theory Journal of Physical Chemistry C. 118: 10805-10813. DOI: 10.1021/jp500954v  1
2014 Peters KE, Moldowan JM, LaCroce MV, Kubicki JD. Stereochemistry, elution order and molecular modeling of four diaergostanes in petroleum Organic Geochemistry. 76: 1-8. DOI: 10.1016/j.orggeochem.2014.07.008  1
2014 Shklyaev OE, Kubicki JD, Watts HD, Crespi VH. Constraints on Iβ cellulose twist from DFT calculations of 13C NMR chemical shifts Cellulose. 21: 3979-3991. DOI: 10.1007/s10570-014-0448-3  1
2014 Diehl BG, Watts HD, Kubicki JD, Regner MR, Ralph J, Brown NR. Towards lignin-protein crosslinking: Amino acid adducts of a lignin model quinone methide Cellulose. 21: 1395-1407. DOI: 10.1007/s10570-014-0181-y  1
2014 Watts HD, Mohamed MNA, Kubicki JD. A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size Cellulose. 21: 53-70. DOI: 10.1007/s10570-013-0128-8  1
2014 Zhao Z, Crespi VH, Kubicki JD, Cosgrove DJ, Zhong L. Molecular dynamics simulation study of xyloglucan adsorption on cellulose surfaces: Effects of surface hydrophobicity and side-chain variation Cellulose. 21: 1025-1039. DOI: 10.1007/s10570-013-0041-1  1
2014 Kubicki JD, Watts HD, Zhao Z, Zhong L. Quantum mechanical calculations on cellulose-water interactions: Structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose Cellulose. 21: 909-926. DOI: 10.1007/s10570-013-0029-x  1
2013 Ridley MK, Machesky ML, Kubicki JD. Anatase nanoparticle surface reactivity in NaCl media: a CD-MUSIC model interpretation of combined experimental and density functional theory studies. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 8572-83. PMID 23745739 DOI: 10.1021/la4011955  1
2013 Lee CM, Mohamed NM, Watts HD, Kubicki JD, Kim SH. Sum-frequency-generation vibration spectroscopy and density functional theory calculations with dispersion corrections (DFT-D2) for cellulose Iα and Iβ. The Journal of Physical Chemistry. B. 117: 6681-92. PMID 23738844 DOI: 10.1021/jp402998s  1
2013 Zhu M, Puls BW, Frandsen C, Kubicki JD, Zhang H, Waychunas GA. In situ structural characterization of ferric iron dimers in aqueous solutions: identification of μ-oxo species. Inorganic Chemistry. 52: 6788-97. PMID 23701439 DOI: 10.1021/ic302053w  1
2013 Kim SY, Kumar N, Persson P, Sofo J, van Duin AC, Kubicki JD. Development of a ReaxFF reactive force field for titanium dioxide/water systems. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 7838-46. PMID 23687907 DOI: 10.1021/la4006983  1
2013 Sethaphong L, Haigler CH, Kubicki JD, Zimmer J, Bonetta D, DeBolt S, Yingling YG. Tertiary model of a plant cellulose synthase. Proceedings of the National Academy of Sciences of the United States of America. 110: 7512-7. PMID 23592721 DOI: 10.1073/pnas.1301027110  1
2013 Guo J, Catchmark JM, Mohamed MN, Benesi AJ, Tien M, Kao TH, Watts HD, Kubicki JD. Identification and characterization of a cellulose binding heptapeptide revealed by phage display. Biomacromolecules. 14: 1795-805. PMID 23577599 DOI: 10.1021/bm4001876  1
2013 Pierre-Louis AM, Hausner DB, Bhandari N, Li W, Kim J, Kubicki JD, Strongin D. Adsorption of carbon dioxide on Al/Fe oxyhydroxide. Journal of Colloid and Interface Science. 400: 1-10. PMID 23561821 DOI: 10.1016/j.jcis.2013.01.047  1
2013 Zhao Z, Shklyaev OE, Nili A, Mohamed MN, Kubicki JD, Crespi VH, Zhong L. Cellulose microfibril twist, mechanics, and implication for cellulose biosynthesis. The Journal of Physical Chemistry. A. 117: 2580-9. PMID 23418823 DOI: 10.1021/jp3089929  1
2013 Kim SY, Van Duin ACT, Kubicki JD. Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field Journal of Materials Research. 28: 513-520. DOI: 10.1557/jmr.2012.367  1
2013 Hummer DR, Kubicki JD, Kent PRC, Heaney PJ. Single-site and monolayer surface hydration energy of anatase and rutile nanoparticles using density functional theory Journal of Physical Chemistry C. 117: 26084-26090. DOI: 10.1021/jp408345v  1
2013 Kumar N, Kent PRC, Wesolowski DJ, Kubicki JD. Modeling water adsorption on rutile (110) using van der waals density functional and DFT+U methods Journal of Physical Chemistry C. 117: 23638-23644. DOI: 10.1021/jp404052k  1
2013 Li W, Pierre-Louis AM, Kwon KD, Kubicki JD, Strongin DR, Phillips BL. Molecular level investigations of phosphate sorption on corundum (α-Al2O3) by 31P solid state NMR, ATR-FTIR and quantum chemical calculation Geochimica Et Cosmochimica Acta. 107: 252-266. DOI: 10.1016/j.gca.2013.01.007  1
2013 Kubicki JD, Mohamed MNA, Watts HD. Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose Cellulose. 20: 9-23. DOI: 10.1007/s10570-012-9838-6  1
2012 Kubicki JD, Paul KW, Kabalan L, Zhu Q, Mrozik MK, Aryanpour M, Pierre-Louis AM, Strongin DR. ATR-FTIR and density functional theory study of the structures, energetics, and vibrational spectra of phosphate adsorbed onto goethite. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 14573-87. PMID 22985265 DOI: 10.1021/la303111a  1
2012 Tribe L, Hinrichs R, Kubicki JD. Adsorption of nitrate on kaolinite surfaces: a theoretical study. The Journal of Physical Chemistry. B. 116: 11266-73. PMID 22853638 DOI: 10.1021/jp3053295  1
2012 Cygan RT, Post JE, Heaney PJ, Kubicki JD. Molecular models of birnessite and related hydrated layered minerals American Mineralogist. 97: 1505-1514. DOI: 10.2138/am.2012.3957  1
2012 Wesolowski DJ, Sofo JO, Bandura AV, Zhang Z, Mamontov E, P?edota M, Kumar N, Kubicki JD, Kent PRC, Vlcek L, MacHesky ML, Fenter PA, Cummings PT, Anovitz LM, Skelton AA, et al. Comment on "structure and dynamics of liquid water on rutile TiO 2(110)" Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.167401  1
2012 Kubicki JD, Sofo JO, Skelton AA, Bandura AV. A new hypothesis for the dissolution mechanism of silicates Journal of Physical Chemistry C. 116: 17479-17491. DOI: 10.1021/jp300623v  1
2012 Watts HD, Archibald DD, Mohamed MNA, Kubicki JD. In search of OH-π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach Journal of Molecular Structure. 1026: 78-87. DOI: 10.1016/j.molstruc.2012.05.028  1
2012 Kubicki JD, Aryanpour M, Kabalan L, Zhu Q. Quantum mechanical calculations on FeOH nanoparticles Geoderma. 189: 236-242. DOI: 10.1016/j.geoderma.2012.05.016  1
2012 Duarte G, Ciminelli V, Dantas MSS, Vasconcelos IF, Osseo-Asare K, Kubicki JD, Watts H. Evidences of arsenic (III) precipitation on iron (III) oxy-hydroxides from the combination of Raman spectroscopy, density functional theory calculations, and extended X-ray absorption fine structure spectroscopy Understanding the Geological and Medical Interface of Arsenic, as 2012 - 4th International Congress: Arsenic in the Environment. 381-383.  1
2011 Watts HD, Mohamed MN, Kubicki JD. Evaluation of potential reaction mechanisms leading to the formation of coniferyl alcohol α-linkages in lignin: a density functional theory study. Physical Chemistry Chemical Physics : Pccp. 13: 20974-85. PMID 22009017 DOI: 10.1039/c1cp21906e  1
2011 Li W, Harrington R, Tang Y, Kubicki JD, Aryanpour M, Reeder RJ, Parise JB, Phillips BL. Differential pair distribution function study of the structure of arsenate adsorbed on nanocrystalline γ-alumina. Environmental Science & Technology. 45: 9687-92. PMID 21988151 DOI: 10.1021/es200750b  1
2011 Watts HD, Mohamed MN, Kubicki JD. Comparison of multistandard and TMS-standard calculated NMR shifts for coniferyl alcohol and application of the multistandard method to lignin dimers. The Journal of Physical Chemistry. B. 115: 1958-70. PMID 21319787 DOI: 10.1021/jp110330q  1
2011 Kumar N, Kent PR, Bandura AV, Kubicki JD, Wesolowski DJ, Cole DR, Sofo JO. Faster proton transfer dynamics of water on SnO2 compared to TiO2. The Journal of Chemical Physics. 134: 044706. PMID 21280784 DOI: 10.1063/1.3509386  1
2011 Parikh SJ, Kubicki JD, Jonsson CM, Jonsson CL, Hazen RM, Sverjensky DA, Sparks DL. Evaluating glutamate and aspartate binding mechanisms to rutile (α-TiO2) via ATR-FTIR spectroscopy and quantum chemical calculations. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 1778-87. PMID 21235255 DOI: 10.1021/la103826p  1
2011 Bandura AV, Sofo JO, Kubicki JD. Adsorption of Zn2+ on the (110) surface of TiO2 (Rutile): A density functional molecular dynamics study Journal of Physical Chemistry C. 115: 9608-9614. DOI: 10.1021/jp200432p  1
2011 Bandura AV, Kubicki JD, Sofo JO. Periodic density functional theory study of water adsorption on the α-quartz (101) surface Journal of Physical Chemistry C. 115: 5756-5766. DOI: 10.1021/jp1106636  1
2011 Skelton AA, Fenter P, Kubicki JD, Wesolowski DJ, Cummings PT. Simulations of the quartz(10̄11)/water interface: A comparison of classical force fields, Ab initio molecular dynamics, and x-ray reflectivity experiments Journal of Physical Chemistry C. 115: 2076-2088. DOI: 10.1021/jp109446d  1
2011 Bazilevskaya E, Archibald DD, Aryanpour M, Kubicki JD, Martínez CE. Aluminum coprecipitates with Fe (hydr)oxides: Does isomorphous substitution of Al3+ for Fe3+ in goethite occur? Geochimica Et Cosmochimica Acta. 75: 4667-4683. DOI: 10.1016/j.gca.2011.05.041  1
2011 Indrakanti VP, Kubicki JD, Schobert HH. Photoinduced activation of CO2 on TiO2 surfaces: Quantum chemical modeling of CO2 adsorption on oxygen vacancies Fuel Processing Technology. 92: 805-811. DOI: 10.1016/j.fuproc.2010.09.007  1
2011 Mitin AV, Kubicki JD, Merz KM. Electronic structure, chemical bonding, and oxidation numbers of first-row transition metals in [MePIm2] complexes and their cations International Journal of Quantum Chemistry. 111: 3630-3642. DOI: 10.1002/qua.22769  1
2010 Bhandari N, Hausner DB, Kubicki JD, Strongin DR. Photodissolution of ferrihydrite in the presence of oxalic acid: an in situ ATR-FTIR/DFT study. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 16246-53. PMID 20973577 DOI: 10.1021/la101357y  1
2010 Mohamed MN, Watts HD, Guo J, Catchmark JM, Kubicki JD. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system. Carbohydrate Research. 345: 1741-51. PMID 20580346 DOI: 10.1016/j.carres.2010.05.021  1
2010 Aryanpour M, van Duin AC, Kubicki JD. Development of a reactive force field for iron-oxyhydroxide systems. The Journal of Physical Chemistry. A. 114: 6298-307. PMID 20455552 DOI: 10.1021/jp101332k  1
2010 Li W, Feng J, Kwon KD, Kubicki JD, Phillips BL. Surface speciation of phosphate on boehmite (gamma-AlOOH) determined from NMR spectroscopy. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 4753-61. PMID 20180597 DOI: 10.1021/la903484m  1
2010 Campen RK, Kubicki JD. Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O→H2O, CH3OH→H 2O and H2O→CH3OH dimers Journal of Computational Chemistry. 31: 963-972. PMID 19655308 DOI: 10.1002/jcc.21380  1
2010 Morrow CP, Kubicki JD, Mueller KT, Cole DR. Description of Mg2+ release from forsterite using ab initio methods Journal of Physical Chemistry C. 114: 5417-5428. DOI: 10.1021/jp9057719  1
2010 Strongin DR, Grey CP, Parise JB, Kubicki JD. Surface science studies of environmentally relevant iron (oxy)hydroxides ranging from the nano to the macro-regime Surface Science. 604: 1065-1071. DOI: 10.1016/j.susc.2010.03.004  1
2010 Selvarengan P, Kubicki JD, Guégan JP, Châtellier X. Complexation of carboxyl groups in bacterial lipopolysaccharides: Interactions of H+, Mg2+, Ca2+, Cd2+, and UO22+ with Kdo and galacturonate molecules via quantum mechanical calculations and NMR spectroscopy Chemical Geology. 273: 55-75. DOI: 10.1016/j.chemgeo.2010.02.012  1
2010 Kubicki JD, Mueller KT. Computational Spectroscopy in Environmental Chemistry Computational Spectroscopy: Methods, Experiments and Applications. 323-351. DOI: 10.1002/9783527633272.ch11  1
2010 Duarte G, Ciminelli VST, Dantas MSS, Duarte HA, Osseo-Asare K, Kubicki JD, Vasconcelos IF. As(III) sorption on iron and aluminum oxy-hydroxide and the implications for arsenic mobility Arsenic in Geosphere and Human Diseases, as 2010 - 3rd International Congress: Arsenic in the Environment. 523-524.  1
2009 Zhu M, Paul KW, Kubicki JD, Sparks DL. Quantum chemical study of arsenic (III, V) adsorption on Mn-oxides: implications for arsenic(III) oxidation. Environmental Science & Technology. 43: 6655-61. PMID 19764231 DOI: 10.1021/es900537e  1
2009 Kubicki JD, Halada GP, Jha P, Phillips BL. Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species. Chemistry Central Journal. 3: 10. PMID 19689800 DOI: 10.1186/1752-153X-3-10  1
2009 Hausner DB, Bhandari N, Pierre-Louis AM, Kubicki JD, Strongin DR. Ferrihydrite reactivity toward carbon dioxide. Journal of Colloid and Interface Science. 337: 492-500. PMID 19560780 DOI: 10.1016/j.jcis.2009.05.069  1
2009 Wander MC, Kubicki JD, Clark AE, Schoonen MA. Ferrous iron reduction of superoxide, a proton-coupled electron-transfer four-point test. The Journal of Physical Chemistry. A. 113: 1020-5. PMID 19146444 DOI: 10.1021/jp806842f  1
2009 Mitin AV, Kubicki JD. Quantum mechanical investigations of heme structure and vibrational spectra: effects of conformation, oxidation state, and electric field. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 548-54. PMID 19063621 DOI: 10.1021/la802647c  1
2009 Indrakanti VP, Kubicki JD, Schobert HH. Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook Energy and Environmental Science. 2: 745-758. DOI: 10.1039/b822176f  1
2009 Kumar N, Neogi S, Kent PRC, Bandura AV, Kubicki JD, Wesolowski DJ, Cole D, Sofo JO. Hydrogen bonds and vibrations of water on (110) rutile Journal of Physical Chemistry C. 113: 13732-13740. DOI: 10.1021/jp901665e  1
2009 Hummer DR, Kubicki JD, Kent PRC, Post JE, Heaney PJ. Origin of nanoscale phase stability reversals in titanium oxide polymorphs Journal of Physical Chemistry C. 113: 4240-4245. DOI: 10.1021/jp811332w  1
2009 Indrakanti VP, Schobert HH, Kubicki JD. Quantum mechanical modeling of CO 2 interactions with irradiated stoichiometric and oxygen-deficient anatase TiO 2 surfaces: Implications for the photocatalytic reduction of CO 2 Energy and Fuels. 23: 5247-5256. DOI: 10.1021/ef9003957  1
2009 Pinney N, Kubicki JD, Middlemiss DS, Grey CP, Morgan D. Density functional theory study of ferrihydrite and related Fe-oxyhydroxides Chemistry of Materials. 21: 5727-5742. DOI: 10.1021/cm9023875  1
2009 Domagal-Goldman SD, Paul KW, Sparks DL, Kubicki JD. Quantum chemical study of the Fe(III)-desferrioxamine B siderophore complex-Electronic structure, vibrational frequencies, and equilibrium Fe-isotope fractionation Geochimica Et Cosmochimica Acta. 73: 1-12. DOI: 10.1016/j.gca.2008.09.031  1
2008 Machesky ML, Predota M, Wesolowski DJ, Vlcek L, Cummings PT, Rosenqvist J, Ridley MK, Kubicki JD, Bandura AV, Kumar N, Sofo JO. Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 12331-9. PMID 18842061 DOI: 10.1021/la801356m  1
2008 Bandura AV, Kubicki JD, Sofo JO. Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory. The Journal of Physical Chemistry. B. 112: 11616-24. PMID 18712914 DOI: 10.1021/jp711763y  1
2008 Celestian AJ, Kubicki JD, Hanson J, Clearfield A, Parise JB. The mechanism responsible for extraordinary Cs ion selectivity in crystalline silicotitanate. Journal of the American Chemical Society. 130: 11689-94. PMID 18683931 DOI: 10.1021/ja801134a  1
2008 Kubicki JD, Paul KW, Sparks DL. Periodic density functional theory calculations of bulk and the (010) surface of goethite. Geochemical Transactions. 9: 4. PMID 18477389 DOI: 10.1186/1467-4866-9-4  1
2008 Wander MC, Kubicki JD, Schoonen MA. Reduction of N2 by Fe2+ via homogeneous and heterogeneous reactions Part 2: the role of metal binding in activating N2 for reduction; a requirement for both pre-biotic and biological mechanisms. Origins of Life and Evolution of the Biosphere : the Journal of the International Society For the Study of the Origin of Life. 38: 195-209. PMID 18452061 DOI: 10.1007/s11084-008-9133-6  1
2008 Feng J, Lee YJ, Kubicki JD, Reeder RJ, Phillips BL. NMR spectroscopy of citrate in solids: cross-polarization kinetics in weakly coupled systems. Magnetic Resonance in Chemistry : Mrc. 46: 408-17. PMID 18306443 DOI: 10.1002/mrc.2191  1
2008 Indrakanti VP, Kubicki JD, Schobert HH. Quantum chemical modeling of ground states of CO2 chemisorbed on anatase (001), (101), and (010) TiO2 surfaces Energy and Fuels. 22: 2611-2618. DOI: 10.1021/ef700725u  1
2008 Domagal-Goldman SD, Kubicki JD. Density functional theory predictions of equilibrium isotope fractionation of iron due to redox changes and organic complexation Geochimica Et Cosmochimica Acta. 72: 5201-5216. DOI: 10.1016/j.gca.2008.05.066  1
2008 Kubicki JD. Transition state theory and molecular orbital calculations applied to rates and reaction mechanisms in geochemical kinetics Kinetics of Water-Rock Interaction. 39-72. DOI: 10.1007/978-0-387-73563-4_2  1
2008 Brantley SL, White AF, Kubicki JD. Kinetics of water-rock interaction Kinetics of Water-Rock Interaction. 1-833. DOI: 10.1007/978-0-387-73563-4  1
2007 Campen RK, Verde AV, Kubicki JD. Influence of glycosidic linkage neighbors on disaccharide conformation in vacuum. The Journal of Physical Chemistry. B. 111: 13775-85. PMID 18020323 DOI: 10.1021/jp0730996  0.92
2007 Paul KW, Kubicki JD, Sparks DL. Sulphate adsorption at the Fe (hydr)oxide-H2O interface: Comparison of cluster and periodic slab DFT predictions European Journal of Soil Science. 58: 978-988. DOI: 10.1111/j.1365-2389.2007.00936.x  1
2007 Kubicki JD, Kwon KD, Paul KW, Sparks DL. Surface complex structures modelled with quantum chemical calculations: Carbonate, phosphate, sulphate, arsenate and arsenite European Journal of Soil Science. 58: 932-944. DOI: 10.1111/j.1365-2389.2007.00931.x  1
2007 Campen RK, Verde AV, Kubicki JD. Influence of glycosidic linkage neighbors on disaccharide conformation in vacuum Journal of Physical Chemistry B. 111: 13775-13785. DOI: 10.1021/jp0730996  1
2007 Nangia S, Washton NM, Mueller KT, Kubicki JD, Garrison BJ. Study of a family of 40 hydroxylated β-cristobalite surfaces using empirical potential energy functions Journal of Physical Chemistry C. 111: 5169-5177. DOI: 10.1021/jp0678608  1
2007 Campen RK, Kubicki JD. Calculating gas phase energies of an α(1-4) linked disaccharide: electronic structure theory and classical atomistic simulation Journal of Molecular Structure: Theochem. 806: 9-22. DOI: 10.1016/j.theochem.2006.10.011  1
2007 Trout CC, Kubicki JD. Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid Geochimica Et Cosmochimica Acta. 71: 3859-3871. DOI: 10.1016/j.gca.2007.05.017  1
2006 Kwon KD, Green H, Bjöörn P, Kubicki JD. Model bacterial extracellular polysaccharide adsorption onto silica and alumina: quartz crystal microbalance with dissipation monitoring of dextran adsorption. Environmental Science & Technology. 40: 7739-44. PMID 17256521 DOI: 10.1021/es061715q  1
2006 Paul KW, Kubick JD, Sparks DL. Quantum chemical calculations of sulfate adsorption at the Al- and Fe-(hydr)oxide-H20 interface-estimation of gibbs free energies. Environmental Science & Technology. 40: 7717-24. PMID 17256518 DOI: 10.1021/es061139y  1
2006 Fry RA, Kwon KD, Komarneni S, Kubicki JD, Mueller KT. Solid-state NMR and computational chemistry study of mononucleotides adsorbed to alumina. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 9281-6. PMID 17042543 DOI: 10.1021/la061561s  1
2006 Tribe L, Kwon KD, Trout CC, Kubicki JD. Molecular orbital theory study on surface complex structures of glyphosate on goethite: calculation of vibrational frequencies. Environmental Science & Technology. 40: 3836-41. PMID 16830550 DOI: 10.1021/es052363a  1
2006 Kubicki JD. Molecular simulations of benzene and PAH interactions with soot. Environmental Science & Technology. 40: 2298-303. PMID 16646466 DOI: 10.1021/es051083s  1
2006 Bandura AV, Sofo JO, Kubicki JD. Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations. The Journal of Physical Chemistry. B. 110: 8386-97. PMID 16623524 DOI: 10.1021/jp0523423  1
2006 Wander MC, Kubicki JD, Schoonen MA. The role of structured water in the calibration and interpretation of theoretical IR spectra. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 65: 324-32. PMID 16490385 DOI: 10.1016/j.saa.2005.10.048  1
2006 Criscenti LJ, Kubicki JD, Brantley SL. Silicate glass and mineral dissolution: calculated reaction paths and activation energies for hydrolysis of a q3 si by H3O+ using ab initio methods. The Journal of Physical Chemistry. A. 110: 198-206. PMID 16392856 DOI: 10.1021/jp044360a  1
2006 Zhang Z, Fenter P, Kelly SD, Catalano JG, Bandura AV, Kubicki JD, Sofo JO, Wesolowski DJ, Machesky ML, Sturchio NC, Bedzyk MJ. Structure of hydrated Zn2+ at the rutile TiO2 (110)-aqueous solution interface: Comparison of X-ray standing wave, X-ray absorption spectroscopy, and density functional theory results Geochimica Et Cosmochimica Acta. 70: 4039-4056. DOI: 10.1016/j.gca.2006.06.325  1
2006 Kwon KD, Vadillo-Rodriguez V, Logan BE, Kubicki JD. Interactions of biopolymers with silica surfaces: Force measurements and electronic structure calculation studies Geochimica Et Cosmochimica Acta. 70: 3803-3819. DOI: 10.1016/j.gca.2006.05.016  1
2006 Trout CC, Kubicki JD. Deprotonation energies of a model fulvic acid. I. Carboxylic acid groups Geochimica Et Cosmochimica Acta. 70: 44-55. DOI: 10.1016/j.gca.2005.08.017  1
2006 Kubicki JD. Comparison of As(III) and As(V) complexation onto Al- And Fe-hydroxides Acs Symposium Series. 915: 104-117.  1
2005 Narayanasamy J, Kubicki JD. Mechanism of hydroxyl radical generation from a silica surface: molecular orbital calculations. The Journal of Physical Chemistry. B. 109: 21796-807. PMID 16853831 DOI: 10.1021/jp0543025  1
2005 Paul KW, Borda MJ, Kubicki JD, Sparks DL. Effect of dehydration on sulfate coordination and speciation at the Fe-(hydr)oxide-water interface: a molecular orbital/density functional theory and Fourier transform infrared spectroscopic investigation. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 11071-8. PMID 16285773 DOI: 10.1021/la050648v  1
2005 Usher CR, Paul KW, Narayansamy J, Kubicki JD, Sparks DL, Schoonen MA, Strongin DR. Mechanistic aspects of pyrite oxidation in an oxidizing gaseous environment: an in situ HATR-IR isotope study. Environmental Science & Technology. 39: 7576-84. PMID 16245830 DOI: 10.1021/es0506657  1
2005 Trout CC, Tambach TJ, Kubicki JD. Correlation of observed and model vibrational frequencies for aqueous organic acids: UV resonance Raman spectra and molecular orbital calculations of benzoic, salicylic, and phthalic acids. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 61: 2622-33. PMID 16043056 DOI: 10.1016/j.saa.2004.10.015  1
2005 Goyne KW, Chorover J, Kubicki JD, Zimmerman AR, Brantley SL. Sorption of the antibiotic ofloxacin to mesoporous and nonporous alumina and silica. Journal of Colloid and Interface Science. 283: 160-70. PMID 15694437 DOI: 10.1016/j.jcis.2004.08.150  1
2005 Kubicki JD. Computational chemistry applied to studies of organic contaminants in the environment: Examples based on benzo[a]pyrene American Journal of Science. 305: 621-644. DOI: 10.2475/ajs.305.6-8.621  1
2005 Felipe MA, Kubicki JD, Freeman KH. A mechanism for carbon isotope exchange between aqueous acetic acid and CO2/HCO3-: An ab initio study Organic Geochemistry. 36: 835-850. DOI: 10.1016/j.orggeochem.2005.01.012  1
2005 Criscenti LJ, Brantley SL, Mueller KT, Tsomaia N, Kubicki JD. Theoretical and 27Al CPMAS NMR investigation of aluminum coordination changes during aluminosilicate dissolution Geochimica Et Cosmochimica Acta. 69: 2205-2220. DOI: 10.1016/j.gca.2004.10.020  1
2005 Bargar JR, Kubicki JD, Reitmeyer R, Davis JA. ATR-FTIR spectroscopic characterization of coexisting carbonate surface complexes on hematite Geochimica Et Cosmochimica Acta. 69: 1527-1542. DOI: 10.1016/j.gca.2004.08.002  1
2005 Fitts JP, MacHesky ML, Wesolowski DJ, Shang X, Kubicki JD, Flynn GW, Heinz TF, Eisenthal KB. Second-harmonic generation and theoretical studies of protonation at the water/α-TiO2 (1 1 0) interface Chemical Physics Letters. 411: 399-403. DOI: 10.1016/j.cplett.2005.03.152  1
2004 Zhang Z, Fenter P, Cheng L, Sturchio NC, Bedzyk MJ, Predota M, Bandura A, Kubicki JD, Lvov SN, Cummings PT, Chialvo AA, Ridley MK, Bénézeth P, Anovitz L, Palmer DA, et al. Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 4954-69. PMID 15984256 DOI: 10.1021/la0353834  1
2004 Omoike A, Chorover J, Kwon KD, Kubicki JD. Adhesion of bacterial exopolymers to alpha-FeOOH: inner-sphere complexation of phosphodiester groups. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 11108-14. PMID 15568864 DOI: 10.1021/la048597+  1
2004 Kwon KD, Kubicki JD. Molecular orbital theory study on surface complex structures of phosphates to iron hydroxides: calculation of vibrational frequencies and adsorption energies. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 9249-54. PMID 15461514 DOI: 10.1021/la0487444  1
2004 Předota M, Bandura AV, Cummings PT, Kubicki JD, Wesolowski DJ, Chialvo AA, Machesky ML. Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials Journal of Physical Chemistry B. 108: 12049-12060. DOI: 10.1021/jp037197c  1
2004 Bandura AV, Sykes DG, Shapovalov V, Troung TN, Kubicki JD, Evarestov RA. Adsorption of water on the TiO 2 (rutile) (110) surface: A comparison of periodic and embedded cluster calculations Journal of Physical Chemistry B. 108: 7844-7853. DOI: 10.1021/jp037141i  1
2004 Trout CC, Kubicki JD. UV resonance roman spectra and molecular orbital calculations of salicylic and phthalic acids complexed to Al 3+ in solution and on mineral surfaces Journal of Physical Chemistry A. 108: 11580-11590. DOI: 10.1021/jp036598p  1
2004 Kubicki JD, Sykes DG. Ab initio calculation of 1H, 17O, 27Al and 29Si NMR parameters, vibrational frequencies and bonding energetics in hydrous silica and Na-aluminosilicate glasses Geochimica Et Cosmochimica Acta. 68: 3909-3918. DOI: 10.1016/j.gca.2004.03.027  1
2004 Felipe MA, Kubicki JD, Rye DM. Oxygen isotope exchange kinetics between H2O and H4SiO4 from ab initio calculations Geochimica Et Cosmochimica Acta. 68: 949-958. DOI: 10.1016/j.gca.2003.07.002  1
2004 Kubicki JD. Roles for computational chemistry in environmental thermodynamics and kinetics Acs, Division of Environmental Chemistry - Preprints of Extended Abstracts. 44: 1256-1261.  1
2003 Fedkin MV, Zhou XY, Kubicki JD, Bandura AV, Lvov SN, Machesky ML, Wesolowski DJ. High temperature microelectrophoresis studies of the rutile/aqueous solution interface Langmuir. 19: 3797-3804. DOI: 10.1021/la0268653  1
2003 Kubicki JD, Heaney PJ. Molecular orbital modeling of aqueous organosilicon complexes: Implications for silica biomineralization Geochimica Et Cosmochimica Acta. 67: 4113-4121. DOI: 10.1016/S0016-7037(03)00093-3  1
2003 Felipe MA, Kubicki JD, Rye DM. Hydrogen isotope exchange kinetics between H2O and H4SiO4 from ab initio calculations Geochimica Et Cosmochimica Acta. 67: 1259-1276. DOI: 10.1016/S0016-7037(02)01292-9  1
2003 Bandura AV, Kubicki JD. Derivation of force field parameters for TiO2-H2O systems from ab initio calculations Journal of Physical Chemistry B. 107: 11072-11081.  1
2003 Trout CC, Kubicki JD. Molecular modeling of fulvic acid, Al(III) and benzene interactions Acs, Division of Environmental Chemistry - Preprints of Extended Abstracts. 43: 496-498.  1
2002 Govers HA, Krop HB, Parsons JR, Tambach T, Kubicki JD. Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations Sar and Qsar in Environmental Research. 13: 271-280. PMID 12071655  1
2002 Kubicki JD, Toplis MJ. Molecular orbital calculations on aluminosilicate tricluster molecules: Implications for the structure of aluminosilicate glasses American Mineralogist. 87: 668-678.  1
2001 Hamilton JP, Brantley SL, Pantano CG, Criscenti LJ, Kubicki JD. Dissolution of nepheline, jadeite and albite glasses: Toward better models for aluminosilicate dissolution Geochimica Et Cosmochimica Acta. 65: 3683-3702. DOI: 10.1016/S0016-7037(01)00724-4  1
2001 Kubicki JD. Interpretation of vibrational spectra using molecular orbital theory calculations Reviews in Mineralogy and Geochemistry. 42: 459-483.  1
2001 Kubicki JD. Self-consistent reaction field calculations of aqueous Al3+, Fe3+, and Si4+: Calculated aqueous-phase deprotonation energies correlated with experimental ln(Ka) and pKa Journal of Physical Chemistry A. 105: 8756-8762.  1
2001 Felipe MA, Xiao Y, Kubicki JD. Molecular orbital modeling and transition state theory in geochemistry Reviews in Mineralogy and Geochemistry. 42: 484-531.  1
2000 Kubicki JD. Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene Geochemical Transactions. 1: 41-46. DOI: 10.1039/b004601i  1
2000 Kubicki JD. Molecular modeling of humic and fulvic acid Acs Division of Environmental Chemistry, Preprints. 40: 617-619.  1
2000 Kubicki JD. Molecular modeling of soot and interactions with polycyclic aromatic hydrocarbons Acs Division of Environmental Chemistry, Preprints. 40: 129-130.  1
2000 Kubicki JD. Molecular modeling of soot interactions with PAHs Acs Division of Environmental Chemistry, Preprints. 40: 358-359.  1
2000 Rustad JR, Dixon DA, Kubicki JD, Felmy AR. Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory Journal of Physical Chemistry A. 104: 4051-4057.  1
1999 Kubicki JD, Blake GA, Apitz SE. Molecular models of benzene and selected polycyclic aromatic hydrocarbons in the aqueous and adsorbed states Environmental Toxicology and Chemistry. 18: 1656-1662. DOI: 10.1897/1551-5028(1999)018<1656:MMOBAS>2.3.CO;2  1
1999 Kubicki JD, Apitz SE. Models of natural organic matter and interactions with organic contaminants Organic Geochemistry. 30: 911-927. DOI: 10.1016/S0146-6380(99)00075-3  1
1999 Kubicki JD, Schroeter LM, Itoh MJ, Nguyen BN, Apitz SE. Attenuated total reflectance Fourier-transform infrared spectroscopy of carboxylic acids adsorbed onto mineral surfaces Geochimica Et Cosmochimica Acta. 63: 2709-2725. DOI: 10.1016/S0016-7037(99)00194-5  1
1999 Kubicki JD, Sykes D, Apitz SE. Ab Initio Calculation of Aqueous Aluminum and Aluminum - Carboxylate Complex Energetics and 27Al NMR Chemical Shifts Journal of Physical Chemistry A. 103: 903-915.  1
1998 Kubicki JD. Molecular cluster models of aluminum oxide and aluminum hydroxide surfaces American Mineralogist. 83: 1054-1066.  1
1997 Kubicki JD, Itoh MJ, Schroeter LM, Apitz SE. Bonding mechanisms of salicylic acid adsorbed onto illite clay: An ATR- FTIR and molecular orbital study Environmental Science and Technology. 31: 1151-1156. DOI: 10.1021/es960663+  1
1997 Kubicki JD, Apitz SE. Molecular models of organic-mineral adsorption mechanisms Acs Division of Environmental Chemistry, Preprints. 37: 170-172.  1
1997 Kubicki JD, Blake GA, Apitz SE. Molecular orbital calculations for modeling acetate-aluminosilicate adsorption and dissolution reactions Geochimica Et Cosmochimica Acta. 61: 1031-1046.  1
1997 Sykes D, Kubicki JD, Farrar TC. Molecular orbital calculation of 27Al and 29Si NMR parameters in Q3 and Q4 aluminosilicate molecules and implications for the interpretation of hydrous aluminosilicate glass NMR spectra Journal of Physical Chemistry A. 101: 2715-2722.  1
1996 Kubicki JD, Blake GA, Apitz SE. Molecular orbital models of aqueous aluminum-acetate complexes Geochimica Et Cosmochimica Acta. 60: 4897-4911. DOI: 10.1016/S0016-7037(96)00285-2  1
1996 Sykes D, Kubicki JD. Four-membered rings in silica and aluminosilicate glasses American Mineralogist. 81: 265-272.  1
1996 Kubicki JD, Blake GA, Apitz SE. Ab initio calculations on aluminosilicate Q3 species: Implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars American Mineralogist. 81: 789-799.  1
1995 Kubicki JD, Sykes D. Molecular orbital calculations on the vibrational spectra of Q3 T-(OH) species and the hydrolysis of a three-membered aluminosilicate ring Geochimica Et Cosmochimica Acta. 59: 4791-4797. DOI: 10.1016/0016-7037(95)00325-8  1
1995 Kubicki JD, Stolper EM. Structural roles of CO2 and [CO3]2- in fully polymerized sodium aluminosilicate melts and glasses Geochimica Et Cosmochimica Acta. 59: 683-698. DOI: 10.1016/0016-7037(94)00317-F  1
1995 Kubicki JD, Apitz SE, Blake GA. G2 theory calculations on [H3SiO4]-, [H4]SiO4], [H3AlO4]2-, [H4AlO4]- and [H5AlO4]: Basis set and electron correlation effects on molecular structures, atomic charges, infrared spectra, and potential energies Physics and Chemistry of Minerals. 22: 481-488. DOI: 10.1007/BF00209373  1
1994 Sykes D, Kubicki JD. Reply to the comment by S.C. Kohn, M.E. Smith, and R. Dupree on "A model for H2O solubility mechanisms in albite melts from infrared spectroscopy and molecular orbital calculations", Geochimica Et Cosmochimica Acta. 58: 1381-1384. DOI: 10.1016/0016-7037(94)90390-5  1
1993 Kubicki JD, Xiao Y, Lasaga AC. Theoretical reaction pathways for the formation of [Si(OH)5]1- and the deprotonation of orthosilicic acid in basic solution Geochimica Et Cosmochimica Acta. 57: 3847-3853. DOI: 10.1016/0016-7037(93)90338-W  1
1993 Sykes D, Kubicki JD. A model for H2O solubility mechanisms in albite melts from infrared spectroscopy and molecular orbital calculations Geochimica Et Cosmochimica Acta. 57: 1039-1052. DOI: 10.1016/0016-7037(93)90039-Y  1
1993 Kubicki JD, Lasaga AC. Molecular dynamics simulations of interdiffusion in MgSiO3-Mg2SiO4 melts Physics and Chemistry of Minerals. 20: 255-262. DOI: 10.1007/BF00208139  1
1993 Kubicki JD, Sykes D, Rossman GR. Calculated trends of oh infrared stretching vibrations with composition and structure in aluminosilicate molecules Physics and Chemistry of Minerals. 20: 425-432. DOI: 10.1007/BF00203113  1
1993 Kubicki JD, Sykes D. Molecular orbital calculations of vibrations in three-membered aluminosilicate rings Physics and Chemistry of Minerals. 19: 381-391. DOI: 10.1007/BF00202975  1
1993 Kubicki JD, Sykes D. Molecular orbital calculations on H6Si2O7 with a variable Si-O- Si angle: implications for the high-pressure vibrational spectra of silicate glasses American Mineralogist. 78: 253-259.  1
1992 Kubicki JD, Lasaga AC. Ab initio molecular dynamics simulations of melting in forsterite and MgSiO3 perovskite American Journal of Science. 292: 153-183.  1
1992 Kubicki JD, Hemley RJ, Hofmeister AM. Raman and infrared study of pressure-induced structural changes in MgSiO3, CaMgSi2O6, and CaSiO3 glasses American Mineralogist. 77: 258-269.  1
1991 Kubicki JD, Lasaga AC. Molecular dynamics simulations of pressure and temperature effects on MgSiO3 and Mg2SiO4 melts and glasses Physics and Chemistry of Minerals. 17: 661-673. DOI: 10.1007/BF00202236  1
1991 Hemley RJ, Kubicki JD. Deep mantle melting Nature. 349: 283-284.  1
1990 Kubicki JD, Muncill GE, Lasaga AC. Chemical diffusion in melts on the CaMgSi2O6-CaAl2Si2O8 join under high pressures Geochimica Et Cosmochimica Acta. 54: 2709-2715. DOI: 10.1016/0016-7037(90)90006-7  1
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