| Year |
Citation |
Score |
| 2023 |
Bañuelos JL, Borguet E, Brown GE, Cygan RT, DeYoreo JJ, Dove PM, Gaigeot MP, Geiger FM, Gibbs JM, Grassian VH, Ilgen AG, Jun YS, Kabengi N, Katz L, Kubicki JD, et al. Oxide- and Silicate-Water Interfaces and Their Roles in Technology and the Environment. Chemical Reviews. PMID 37186959 DOI: 10.1021/acs.chemrev.2c00130 |
0.565 |
|
| 2022 |
Watts HD, Kubicki JD, Kabengi N. Connecting Thermodynamics of Alkali Ion Exchange on the Quartz (101) Surface with Density Functional Theory Calculations. The Journal of Physical Chemistry. A. PMID 35762767 DOI: 10.1021/acs.jpca.2c02697 |
0.647 |
|
| 2020 |
Soldoozy S, Trinh A, Kubicki JD, Al-Abadleh HA. and Real-Time ATR-FTIR Temperature-Dependent Adsorption Kinetics Coupled with DFT Calculations of Dimethylarsinate and Arsenate on Hematite Nanoparticles. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32243161 DOI: 10.1021/Acs.Langmuir.0C00252 |
0.389 |
|
| 2020 |
Ohno T, Kubicki JD. Adsorption of Organic Acids and Phosphate to an Iron (Oxyhydr)oxide Mineral: A Combined Experimental and Density Functional Theory Study. The Journal of Physical Chemistry. A. 124: 3249-3260. PMID 32227955 DOI: 10.1021/Acs.Jpca.9B12044 |
0.387 |
|
| 2020 |
Kubicki JD, Ohno T. Integrating Density Functional Theory Modeling with Experimental Data to Understand and Predict Sorption Reactions: Exchange of Salicylate for Phosphate on Goethite Soil Systems. 4: 27. DOI: 10.3390/soilsystems4020027 |
0.331 |
|
| 2020 |
Yang H, Kubicki JD. A density functional theory study on the shape of the primary cellulose microfibril in plants: effects of C6 exocyclic group conformation and H-bonding Cellulose. 27: 2389-2402. DOI: 10.1007/S10570-020-02970-9 |
0.348 |
|
| 2019 |
Boettger JD, Kubicki JD. Evaluating Computational Chemistry Methods for Isotopic Fractionation between CO(g) and HO(g). Journal of Chemical Information and Modeling. 59: 4663-4677. PMID 31689097 DOI: 10.1021/Acs.Jcim.9B00392 |
0.377 |
|
| 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 |
0.627 |
|
| 2019 |
Kubicki J, Watts H. Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays Minerals. 9: 141. DOI: 10.3390/Min9030141 |
0.639 |
|
| 2019 |
Diehl BG, Watts HD, Kubicki JD, Regner MR, Ralph J, Brown NR. Correction to: Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide Cellulose. 26: 7025-7025. DOI: 10.1007/S10570-019-02493-Y |
0.582 |
|
| 2019 |
Shrestha UR, Smith S, Pingali SV, Yang H, Zahran M, Breunig L, Wilson LA, Kowali M, Kubicki JD, Cosgrove DJ, O’Neill HM, Petridis L. Arabinose substitution effect on xylan rigidity and self-aggregation Cellulose. 26: 2267-2278. DOI: 10.1007/S10570-018-2202-8 |
0.308 |
|
| 2019 |
Makarem M, Lee CM, Kafle K, Huang S, Chae I, Yang H, Kubicki JD, Kim SH. Probing cellulose structures with vibrational spectroscopy Cellulose. 26: 35-79. DOI: 10.1007/S10570-018-2199-Z |
0.303 |
|
| 2018 |
Khan NA, Johnson MD, Kubicki JD, Holguin FO, Dungan B, Carroll KC. Cyclodextrin-enhanced 1,4-dioxane treatment kinetics with TCE and 1,1,1-TCA using aqueous ozone. Chemosphere. 219: 335-344. PMID 30551099 DOI: 10.1016/J.Chemosphere.2018.11.200 |
0.324 |
|
| 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 |
0.361 |
|
| 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 |
0.646 |
|
| 2018 |
Kubicki JD, Kabengi N, Chrysochoou M, Bompoti N. Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles. Geochemical Transactions. 19: 8. PMID 29497868 DOI: 10.1186/S12932-018-0053-8 |
0.416 |
|
| 2018 |
Kubicki JD, Watts HD. Reaction Mechanisms and Solid–Gas Phase Reactions: Theory and Density Functional Theory Simulations Reviews in Mineralogy and Geochemistry. 84: 85-101. DOI: 10.2138/Rmg.2018.84.3 |
0.617 |
|
| 2018 |
Wang X, Kubicki JD, Boily J, Waychunas GA, Hu Y, Feng X, Zhu M. Binding Geometries of Silicate Species on Ferrihydrite Surfaces Acs Earth and Space Chemistry. 2: 125-134. DOI: 10.1021/Acsearthspacechem.7B00109 |
0.374 |
|
| 2018 |
Bracco JN, Lee SS, Stubbs JE, Eng PJ, Jindra S, Warren DM, Kommu A, Fenter P, Kubicki JD, Stack AG. Simultaneous Adsorption and Incorporation of Sr2+ at the Barite (001)–Water Interface The Journal of Physical Chemistry C. 123: 1194-1207. DOI: 10.1021/Acs.Jpcc.8B08848 |
0.374 |
|
| 2018 |
Borowski SC, Biswakarma J, Kang K, Schenkeveld WD, Hering JG, Kubicki JD, Kraemer SM, Hug SJ. Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments Geochimica Et Cosmochimica Acta. 226: 244-262. DOI: 10.1016/J.Gca.2018.01.024 |
0.389 |
|
| 2018 |
Oehme DP, Yang H, Kubicki JD. An evaluation of the structures of cellulose generated by the CHARMM force field: comparisons to in planta cellulose Cellulose. 25: 3755-3777. DOI: 10.1007/S10570-018-1793-4 |
0.335 |
|
| 2017 |
Ling FT, Post JE, Heaney PJ, Kubicki JD, Santelli CM. Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 178: 32-46. PMID 28161657 DOI: 10.1016/J.Saa.2017.01.032 |
0.344 |
|
| 2017 |
Hüffer T, Sun H, Kubicki JD, Hofmann T, Kah M. Interactions between aromatic hydrocarbons and functionalized C60 fullerenes – insights from experimental data and molecular modelling Environmental Science: Nano. 4: 1045-1053. DOI: 10.1039/C7En00139H |
0.308 |
|
| 2017 |
Harouaka K, Kubicki JD, Fantle MS. Effect of amino acids on the precipitation kinetics and Ca isotopic composition of gypsum Geochimica Et Cosmochimica Acta. 218: 343-364. DOI: 10.1016/J.Gca.2017.09.010 |
0.314 |
|
| 2017 |
Kabengi NJ, Chrysochoou M, Bompoti N, Kubicki JD. An integrated flow microcalorimetry, infrared spectroscopy and density functional theory approach to the study of chromate complexation on hematite and ferrihdyrite Chemical Geology. 464: 23-33. DOI: 10.1016/J.Chemgeo.2017.01.017 |
0.336 |
|
| 2017 |
Kubicki JD, Tunega D, Kraemer S. A density functional theory investigation of oxalate and Fe(II) adsorption onto the (010) goethite surface with implications for ligand- and reduction-promoted dissolution Chemical Geology. 464: 14-22. DOI: 10.1016/J.Chemgeo.2016.08.010 |
0.327 |
|
| 2017 |
Yang H, Wang T, Oehme D, Petridis L, Hong M, Kubicki JD. Structural factors affecting 13C NMR chemical shifts of cellulose: a computational study Cellulose. 25: 23-36. DOI: 10.1007/S10570-017-1549-6 |
0.38 |
|
| 2016 |
DelloStritto MJ, Kubicki JD, Sofo JO. Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)-Water Interface. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 27755876 DOI: 10.1021/Acs.Langmuir.6B01719 |
0.355 |
|
| 2016 |
Alstadt VJ, Kubicki JD, Freedman MA. Competitive Adsorption of Acetic Acid and Water on Kaolinite. The Journal of Physical Chemistry. A. PMID 27701853 DOI: 10.1021/Acs.Jpca.6B06968 |
0.34 |
|
| 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 |
0.313 |
|
| 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 |
0.371 |
|
| 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 |
0.627 |
|
| 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 |
0.397 |
|
| 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 |
0.344 |
|
| 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 |
0.315 |
|
| 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 |
0.333 |
|
| 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 |
0.351 |
|
| 2014 |
Dellostritto MJ, Kubicki J, Sofo JO. Density functional theory simulation of hydrogen-bonding structure and vibrational densities of states at the quartz (1 0 1)-water interface and its relation to dissolution as a function of solution pH and ionic strength Journal of Physics Condensed Matter. 26. PMID 24862652 DOI: 10.1088/0953-8984/26/24/244101 |
0.417 |
|
| 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 |
0.648 |
|
| 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 |
0.335 |
|
| 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 |
0.419 |
|
| 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 |
0.643 |
|
| 2014 |
Watts HD, Mohamed MNA, Kubicki JD. Erratum to: A DFT study of vibrational frequencies and 13C NMR chemical shifts of model cellulosic fragments as a function of size Cellulose. 21: 2181-2181. DOI: 10.1007/S10570-014-0198-2 |
0.624 |
|
| 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 |
0.643 |
|
| 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 |
0.665 |
|
| 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 |
0.314 |
|
| 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 |
0.698 |
|
| 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 |
0.343 |
|
| 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 |
0.67 |
|
| 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 |
0.609 |
|
| 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 |
0.602 |
|
| 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 |
0.319 |
|
| 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 |
0.309 |
|
| 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 |
0.545 |
|
| 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 |
0.34 |
|
| 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 |
0.413 |
|
| 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 |
0.398 |
|
| 2013 |
Zhao Z, Crespi VH, Kubicki JD, Cosgrove DJ, Zhong L. Erratum to: Molecular dynamics simulation study of xyloglucan adsorption on cellulose surfaces: effects of surface hydrophobicity and side-chain variation Cellulose. 21: 1041-1042. DOI: 10.1007/S10570-013-0074-5 |
0.302 |
|
| 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 |
0.685 |
|
| 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 |
0.432 |
|
| 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 |
0.371 |
|
| 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 |
0.346 |
|
| 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 |
0.367 |
|
| 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 |
0.403 |
|
| 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 |
0.67 |
|
| 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 |
0.355 |
|
| 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 |
0.644 |
|
| 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 |
0.37 |
|
| 2011 |
Machesky M, Wesolowski D, Rosenqvist J, P?edota M, Vlcek L, Ridley M, Kohli V, Zhang Z, Fenter P, Cummings P, Lvov S, Fedkin M, Rodriguez-Santiago V, Kubicki J, Bandura A. Comparison of cation adsorption by isostructural rutile and cassiterite. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 4585-93. PMID 21417233 DOI: 10.1021/La1040163 |
0.342 |
|
| 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 |
0.642 |
|
| 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 |
0.395 |
|
| 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 |
0.368 |
|
| 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 |
0.37 |
|
| 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 |
0.411 |
|
| 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 |
0.328 |
|
| 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 |
0.303 |
|
| 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 |
0.346 |
|
| 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 |
0.365 |
|
| 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 |
0.655 |
|
| 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 |
0.307 |
|
| 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 |
0.351 |
|
| 2010 |
Debnath S, Hausner DB, Strongin DR, Kubicki J. Reductive dissolution of ferrihydrite by ascorbic acid and the inhibiting effect of phospholipid. Journal of Colloid and Interface Science. 341: 215-23. PMID 19854447 DOI: 10.1016/J.Jcis.2009.09.035 |
0.345 |
|
| 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 |
0.675 |
|
| 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 |
0.4 |
|
| 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 |
0.353 |
|
| 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 |
0.305 |
|
| 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 |
0.318 |
|
| 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 |
0.38 |
|
| 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 |
0.66 |
|
| 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 |
0.368 |
|
| 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 |
0.401 |
|
| 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 |
0.317 |
|
| 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 |
0.355 |
|
| 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 |
0.388 |
|
| 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 |
0.316 |
|
| 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 |
0.435 |
|
| 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 |
0.391 |
|
| 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 |
0.455 |
|
| 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 |
0.646 |
|
| 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 |
0.321 |
|
| 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 |
0.366 |
|
| 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 |
0.342 |
|
| 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 |
0.333 |
|
| 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 |
0.673 |
|
| 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 |
0.382 |
|
| 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 |
0.449 |
|
| 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 |
0.583 |
|
| 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 |
0.322 |
|
| 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 |
0.689 |
|
| 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 |
0.386 |
|
| 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 |
0.341 |
|
| 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 |
0.368 |
|
| 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 |
0.44 |
|
| 2006 |
Kubicki JD. Molecular simulations of benzene and PAH interactions with soot. Environmental Science & Technology. 40: 2298-303. PMID 16646466 DOI: 10.1021/Es051083S |
0.392 |
|
| 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 |
0.672 |
|
| 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 |
0.392 |
|
| 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 |
0.311 |
|
| 2006 |
Celestian A, Parise J, Narayan J, Kubicki J, Clearfield A. Influence of hydroxyl-water interaction on structural transformations during Cs+ exchange in microporous H-CST Geochimica Et Cosmochimica Acta. 70: A91. DOI: 10.1016/J.Gca.2006.06.094 |
0.361 |
|
| 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 |
0.382 |
|
| 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 |
0.425 |
|
| 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 |
0.437 |
|
| 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 |
0.636 |
|
| 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 |
0.33 |
|
| 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 |
0.39 |
|
| 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 |
0.783 |
|
| 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 |
0.335 |
|
| 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 |
0.363 |
|
| 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 |
0.335 |
|
| 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 |
0.426 |
|
| 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+ |
0.313 |
|
| 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 |
0.378 |
|
| 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 |
0.368 |
|
| 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 |
0.383 |
|
| 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 |
0.391 |
|
| 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 |
0.779 |
|
| 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. DOI: 10.1021/Jp034093T |
0.354 |
|
| 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)00093-0 |
0.336 |
|
| 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 |
0.784 |
|
| 2002 |
Kubicki JD, Toplis MJ. Molecular orbital calculations on aluminosilicate tricluster molecules: Implications for the structure of aluminosilicate glasses American Mineralogist. 87: 668-678. DOI: 10.2138/Am-2002-5-609 |
0.385 |
|
| 2002 |
Clausén M, Öhman L, Kubicki JD, Persson P. Characterisation of gallium(III)-acetate complexes in aqueous solution: A potentiometric, EXAFS, IR and molecular orbital modelling study Journal of the Chemical Society-Dalton Transactions. 2559-2564. DOI: 10.1039/B111408E |
0.326 |
|
| 2001 |
Felipe MA, Xiao Y, Kubicki JD. Molecular orbital modeling and transition state theory in geochemistry Reviews in Mineralogy and Geochemistry. 42: 484-531. DOI: 10.2138/Rmg.2001.42.14 |
0.774 |
|
| 2001 |
Kubicki JD. Interpretation of vibrational spectra using molecular orbital theory calculations Reviews in Mineralogy and Geochemistry. 42: 459-483. DOI: 10.2138/Rmg.2001.42.13 |
0.378 |
|
| 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 |
0.317 |
|
| 2000 |
Kubicki JD. Molecular mechanics and quantum mechanical modeling of hexane soot structure and interactions with pyrene Geochemical Transactions. 1: 41-46. DOI: 10.1186/1467-4866-1-41 |
0.381 |
|
| 2000 |
Rustad JR, Dixon DA, Kubicki JD, Felmy AR. Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory The Journal of Physical Chemistry A. 104: 4051-4057. DOI: 10.1021/Jp993421F |
0.365 |
|
| 2000 |
Kubicki JD. Molecular modeling of soot interactions with PAHs Acs Division of Environmental Chemistry, Preprints. 40: 358-359. |
0.306 |
|
| 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 |
0.321 |
|
| 1999 |
Kubicki JD, Sykes D, Apitz SE. Ab Initio Calculation of Aqueous Aluminum and Aluminum−Carboxylate Complex Energetics and27Al NMR Chemical Shifts The Journal of Physical Chemistry A. 103: 903-915. DOI: 10.1021/Jp983462W |
0.374 |
|
| 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 |
0.371 |
|
| 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. DOI: 10.1021/Jp963891Z |
0.382 |
|
| 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+ |
0.397 |
|
| 1997 |
Kubicki J, Blake G, Apitz S. Molecular orbital calculations for modeling acetate-aluminosilicate adsorption and dissolution reactions Geochimica Et Cosmochimica Acta. 61: 1031-1046. DOI: 10.1016/S0016-7037(96)00399-7 |
0.447 |
|
| 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. |
0.344 |
|
| 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 |
0.37 |
|
| 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 |
0.325 |
|
| 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 |
0.604 |
|
| 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 |
0.553 |
|
| 1992 |
Kubicki JD, Lasaga AC. Ab initio molecular dynamics simulations of melting in forsterite and MgSiO3 perovskite American Journal of Science. 292: 153-183. |
0.58 |
|
| 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 |
0.58 |
|
| 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 |
0.529 |
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