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1

Kinetics of Water-Rock Interaction || Nucleation, Growth, and Aggregation of Mineral Phases: Mechanisms and Kinetic Controls

Brantley, Susan L., Kubicki, James D., White, Art F.

Year:

2008

Language:

english

File:

PDF, 1.22 MB

english, 2008

2

Quantum Calculations on Plant Cell Wall Component Interactions

Yang, Hui, Watts, Heath D., Gibilterra, Virgil, Weiss, T. Blake, Petridis, Loukas, Cosgrove, Daniel J., Kubicki, James D.

Journal:

Interdisciplinary Sciences: Computational Life Sciences

Year:

2018

Language:

english

File:

PDF, 1.76 MB

english, 2018

3

Kinetics of Water-Rock Interaction || Quantitative Approaches to Characterizing Natural Chemical Weathering Rates

Brantley, Susan L., Kubicki, James D., White, Art F.

Year:

2008

Language:

english

File:

PDF, 870 KB

english, 2008

4

Density Functional Theory Predictions of Non-covalent Hydrogen Isotope Effects During Octane Sorption to a Kaolinite Surface

Fox, Allison, Boettger, Jason D., Kubicki, James David, Freeman, Katherine

Journal:

ACS Earth and Space Chemistry

Year:

2020

File:

PDF, 5.81 MB

2020

5

Reductive dissolution of ferrihydrite by ascorbic acid and the inhibiting effect of phospholipid

Sudeep Debnath, Douglas B. Hausner, Daniel R. Strongin, James Kubicki

Journal:

Journal of Colloid and Interface Science

Year:

2010

Language:

english

File:

PDF, 1.23 MB

english, 2010

6

Faster proton transfer dynamics of water on SnO2 compared to TiO2

Kumar, Nitin, Kent, Paul R. C., Bandura, Andrei V., Kubicki, James D., Wesolowski, David J., Cole, David R., Sofo, Jorge O.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 520 KB

english, 2011

7

Adsorption of Nitrate on Kaolinite Surfaces: A Theoretical Study

Tribe, Lorena, Hinrichs, Ryan, Kubicki, James D.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.26 MB

english, 2012

8

Oxygen isotope exchange kinetics between H2O and H4SiO4 from ab initio calculations

Mihali A. Felipe, James D. Kubicki, Danny M. Rye

Journal:

Geochimica et Cosmochimica Acta

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

9

Dissolution of nepheline, jadeite and albite glasses: toward better models for aluminosilicate dissolution

James P. Hamilton, Susan L. Brantley, Carlo G. Pantano, Louise J. Criscenti, James D. Kubicki

Journal:

Geochimica et Cosmochimica Acta

Year:

2001

Language:

english

File:

PDF, 424 KB

english, 2001

10

Surface Speciation of Phosphate on Boehmite (γ-AlOOH) Determined from NMR Spectroscopy

Li, Wei, Feng, Jian, Kwon, Kideok D., Kubicki, James D., Phillips, Brian L.

Journal:

Year:

2010

Language:

english

File:

PDF, 950 KB

english, 2010

11

Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

Machesky, Michael L., Předota, Milan, Wesolowski, David J., Vlcek, Lukas, Cummings, Peter T., Rosenqvist, Jörgen, Ridley, Moira K., Kubicki, James D., Bandura, Andrei V., Kumar, Nitin, Sofo, Jorge O

Journal:

Year:

2008

Language:

english

File:

PDF, 776 KB

english, 2008

12

Kinetics of Water-Rock Interaction || Geochemical Kinetics and Transport

Brantley, Susan L., Kubicki, James D., White, Art F.

Year:

2008

Language:

english

File:

PDF, 787 KB

english, 2008

13

Towards lignin-protein crosslinking: amino acid adducts of a lignin model quinone methide

Diehl, Brett G., Watts, Heath D., Kubicki, James D., Regner, Matthew R., Ralph, John, Brown, Nicole R.

Journal:

Year:

2014

Language:

english

File:

PDF, 693 KB

english, 2014

14

Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl−, methanol, and formic acid using a reactive force field

Kim, Sung-Yup, van Duin, Adri C.T., Kubicki, James D.

Journal:

Journal of Materials Research

Year:

2013

Language:

english

File:

PDF, 1015 KB

english, 2013

15

Hydrogen-Bonding Network and OH Stretch Vibration of Cellulose: Comparison of Computational Modeling with Polarized IR and SFG Spectra

Lee, Christopher M., Kubicki, James D., Fan, Bingxin, Zhong, Linghao, Jarvis, Michael C., Kim, Seong H.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 4.48 MB

english, 2015

16

Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)-Water Interface

DelloStritto, Mark J., Kubicki, James David, Sofo, Jorge Osvaldo

Journal:

Year:

2016

Language:

english

File:

PDF, 4.11 MB

english, 2016

17

Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments

Borowski, Susan C., Biswakarma, Jagannath, Kang, Kyounglim, Schenkeveld, Walter D.C., Hering, Janet G., Kubicki, James D., Kraemer, Stephan M., Hug, Stephan J.

Journal:

Geochimica et Cosmochimica Acta

Year:

2018

Language:

english

File:

PDF, 2.25 MB

english, 2018

18

Kinetic analysis of cellulose synthase of Gluconacetobacter hansenii in whole cells and in purified form

McManus, John B., Wilson, Liza, Yang, Hui, Kubicki, James D., Tien, Ming

Journal:

Enzyme and Microbial Technology

Year:

2018

Language:

english

File:

PDF, 557 KB

english, 2018

19

Molecular models of benzene and selected polycyclic aromatic hydrocarbons in the aqueous and adsorbed states

James D. Kubicki, Geoffrey A. Blake, Sabine E. Apitz

Journal:

Environmental Toxicology and Chemistry

Year:

1999

Language:

english

File:

PDF, 123 KB

english, 1999

20

Thalamo-frontal white matter alterations in chronic schizophrenia : A quantitative diffusion tractography study

Jungsu S. Oh, Marek Kubicki, Gudrun Rosenberger, Sylvain Bouix, James J. Levitt, Robert W. McCarley, Carl-Fredrik Westin, Martha E. Shenton

Journal:

Human Brain Mapping

Year:

2009

Language:

english

File:

PDF, 466 KB

english, 2009

21

Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H2O → H2O, CH3OH → H2O, and H2O → CH3OH dimers

Richard Kramer Campen, James D. Kubicki

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 122 KB

english, 2010

22

NMR spectroscopy of citrate in solids: cross-polarization kinetics in weakly coupled systems

Jian Feng, Young J. Lee, James D. Kubicki, Richard J. Reeder, Brian L. Phillips

Journal:

Magnetic Resonance in Chemistry

Year:

2008

Language:

english

File:

PDF, 256 KB

english, 2008

23

Photoinduced activation of CO2 on TiO2 surfaces: Quantum chemical modeling of CO2 adsorption on oxygen vacancies

Venkata Pradeep Indrakanti, James D. Kubicki, Harold H. Schobert

Journal:

Fuel Processing Technology

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

24

MP2, density functional theory, and molecular mechanical calculations of C–H···π and hydrogen bond interactions in a cellulose-binding module–cellulose model system

Mohamed Naseer Ali Mohamed, Heath D. Watts, Jing Guo, Jeffrey M. Catchmark, James D. Kubicki

Journal:

Carbohydrate Research

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

25

Second-harmonic generation and theoretical studies of protonation at the water/α-TiO2 (1 1 0) interface

Jeffrey P. Fitts, Michael L. Machesky, David J. Wesolowski, Xiaoming Shang, James D. Kubicki, George W. Flynn, Tony F. Heinz, Kenneth B. Eisenthal

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 408 KB

english, 2005

26

Sorption of the antibiotic ofloxacin to mesoporous and nonporous alumina and silica

Keith W. Goyne, Jon Chorover, James D. Kubicki, Andrew R. Zimmerman, Susan L. Brantley

Journal:

Journal of Colloid and Interface Science

Year:

2005

Language:

english

File:

PDF, 304 KB

english, 2005

27

Ferrihydrite reactivity toward carbon dioxide

Douglas B. Hausner, Narayan Bhandari, Andro-Marc Pierre-Louis, James D. Kubicki, Daniel R. Strongin

Journal:

Journal of Colloid and Interface Science

Year:

2009

Language:

english

File:

PDF, 1.32 MB

english, 2009

28

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

Chad C. Trout, T.J. Tambach, James D. Kubicki

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2005

Language:

english

File:

PDF, 268 KB

english, 2005

29

The role of structured water in the calibration and interpretation of theoretical IR spectra

Matthew C.F. Wander, James D. Kubicki, Martin A.A. Schoonen

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2006

Language:

english

File:

PDF, 466 KB

english, 2006

30

Surface science studies of environmentally relevant iron (oxy)hydroxides ranging from the nano to the macro-regime

Daniel R. Strongin, Clare P. Grey, John B. Parise, James D. Kubicki

Journal:

Surface Science

Year:

2010

Language:

english

File:

PDF, 570 KB

english, 2010

31

Calculating gas phase energies of an α(1–4) linked disaccharide: electronic structure theory and classical atomistic simulation

R. Kramer Campen, James D. Kubicki

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 290 KB

english, 2007

32

Periodic density functional theory calculations of bulk and the (010) surface of goethite

James D Kubicki, Kristian W Paul, Donald L Sparks

Journal:

Geochemical Transactions

Year:

2008

Language:

english

File:

PDF, 3.36 MB

english, 2008

33

Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

James D Kubicki, Gary P Halada, Prashant Jha, Brian L Phillips

Journal:

Chemistry Central Journal

Year:

2009

Language:

english

File:

PDF, 3.03 MB

english, 2009

34

Electronic structure, chemical bonding, and oxidation numbers of first-row transition metals in [MePIm2] complexes and their cations

Alexander V. Mitin, James D. Kubicki, Kenneth M. Merz Jr.

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 205 KB

english, 2011

35

Reduction of N2by Fe2+via Homogeneous and Heterogeneous Reactions Part 2: The Role of Metal Binding in Activating N2for Reduction; a Requirement for Both Pre-biotic and Biological Mechanisms

Matthew C. F. Wander, James D. Kubicki, Martin A. A. Schoonen

Journal:

Origins of Life and Evolution of Biospheres

Year:

2008

Language:

english

File:

PDF, 378 KB

english, 2008

36

Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook

Indrakanti, Venkata Pradeep, Kubicki, James D., Schobert, Harold H.

Journal:

Energy & Environmental Science

Year:

2009

Language:

english

File:

PDF, 3.58 MB

english, 2009

37

A diffusion tensor imaging study of the anterior limb of the internal capsule in schizophrenia

James J. Levitt, Marek Kubicki, Paul G. Nestor, Hal Ersner-Hershfield, C-F Westin, Jorge L. Alvarado, Ron Kikinis, Ferenc A. Jolesz, Robert W. McCarley, Martha E. Shenton

Journal:

Psychiatry Research: Neuroimaging

Year:

2010

Language:

english

File:

PDF, 581 KB

english, 2010

38

ATR-FTIR spectroscopic characterization of coexisting carbonate surface complexes on hematite

John R. Bargar, James D. Kubicki, Rebecca Reitmeyer, James A. Davis

Journal:

Geochimica et Cosmochimica Acta

Year:

2005

Language:

english

File:

PDF, 505 KB

english, 2005

39

Theoretical and 27Al CPMAS NMR investigation of aluminum coordination changes during aluminosilicate dissolution

Louise J. Criscenti, Susan L. Brantley, Karl T. Mueller, Natia Tsomaia, James D. Kubicki

Journal:

Geochimica et Cosmochimica Acta

Year:

2005

Language:

english

File:

PDF, 609 KB

english, 2005

40

Deprotonation energies of a model fulvic acid. I. Carboxylic acid groups

Chad C. Trout, James D. Kubicki

Journal:

Geochimica et Cosmochimica Acta

Year:

2006

Language:

english

File:

PDF, 332 KB

english, 2006

41

Interactions of biopolymers with silica surfaces: Force measurements and electronic structure calculation studies

Kideok D. Kwon, Virginia Vadillo-Rodriguez, Bruce E. Logan, James D. Kubicki

Journal:

Geochimica et Cosmochimica Acta

Year:

2006

Language:

english

File:

PDF, 630 KB

english, 2006

42

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

Zhan Zhang, Paul Fenter, Shelly D. Kelly, Jeffery G. Catalano, Andrei V. Bandura, James D. Kubicki, Jorge O. Sofo, David J. Wesolowski, Michael L. Machesky, Neil C. Sturchio, Michael J. Bedzyk

Journal:

Geochimica et Cosmochimica Acta

Year:

2006

Language:

english

File:

PDF, 1.35 MB

english, 2006

43

Molecular modeling of Al3+ and benzene interactions with Suwannee fulvic acid

Chad C. Trout, James D. Kubicki

Journal:

Geochimica et Cosmochimica Acta

Year:

2007

Language:

english

File:

PDF, 801 KB

english, 2007

44

Density functional theory predictions of equilibrium isotope fractionation of iron due to redox changes and organic complexation

Shawn D. Domagal-Goldman, James D. Kubicki

Journal:

Geochimica et Cosmochimica Acta

Year:

2008

Language:

english

File:

PDF, 441 KB

english, 2008

45

Aluminum coprecipitates with Fe (hydr)oxides: Does isomorphous substitution of Al3+ for Fe3+ in goethite occur?

Ekaterina Bazilevskaya, Douglas D. Archibald, Masoud Aryanpour, James D. Kubicki, Carmen Enid Martínez

Journal:

Geochimica et Cosmochimica Acta

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

46

In search of OH–π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach

Heath D. Watts, Douglas D. Archibald, Mohamed Naseer Ali Mohamed, James D. Kubicki

Journal:

Journal of Molecular Structure

Year:

2012

Language:

english

File:

PDF, 783 KB

english, 2012

47

A mechanism for carbon isotope exchange between aqueous acetic acid and : An ab initio study

Mihali A. Felipe, James D. Kubicki, Katherine H. Freeman

Journal:

Organic Geochemistry

Year:

2005

Language:

english

File:

PDF, 555 KB

english, 2005

48

Kinetics of Water-Rock Interaction || Kinetics of Mineral Dissolution

Brantley, Susan L., Kubicki, James D., White, Art F.

Year:

2008

Language:

english

File:

PDF, 699 KB

english, 2008

49

Development of a Reactive Force Field for Iron−Oxyhydroxide Systems

Aryanpour, Masoud, van Duin, Adri C. T., Kubicki, James D.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.03 MB

english, 2010

50

ATR–FTIR and Density Functional Theory Study of the Structures, Energetics, and Vibrational Spectra of Phosphate Adsorbed onto Goethite

Kubicki, James D., Paul, Kristian W., Kabalan, Lara, Zhu, Qing, Mrozik, Michael K., Aryanpour, Masoud, Pierre-Louis, Andro-Marc, Strongin, Daniel R.

Journal:

Year:

2012

Language:

english

File:

PDF, 973 KB

english, 2012