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51

Molecular Orbital Theory Study on Surface Complex Structures of Phosphates to Iron Hydroxides: Calculation of Vibrational Frequencies and Adsorption Energies

Kwon, Kideok D., Kubicki, James D.

Journal:

Year:

2004

Language:

english

File:

PDF, 238 KB

english, 2004

52

(110)”

Wesolowski, David J., Sofo, Jorge O., Bandura, Andrei V., Zhang, Zhan, Mamontov, Eugene, Předota, Milan, Kumar, Nitin, Kubicki, James D., Kent, Paul R. C., Vlcek, Lukas, Machesky, Michael L., Fenter,

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 126 KB

english, 2012

53

Ferrous Iron Reduction of Superoxide, A Proton-Coupled Electron-Transfer Four-Point Test

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

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 439 KB

english, 2009

54

Origin of Nanoscale Phase Stability Reversals in Titanium Oxide Polymorphs

Hummer, Daniel R., Kubicki, James D., Kent, Paul R. C., Post, Jeffrey E., Heaney, Peter J.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 276 KB

english, 2009

55

Model Bacterial Extracellular Polysaccharide Adsorption onto Silica and Alumina: Quartz Crystal Microbalance with Dissipation Monitoring of Dextran Adsorption

Kwon, Kideok D., Green, Hans, Bjöörn, Patrik, Kubicki, James D.

Journal:

Environmental Science & Technology

Year:

2006

Language:

english

File:

PDF, 391 KB

english, 2006

56

An MRI study of spatial probability brain map differences between first-episode schizophrenia and normal controls

Hae-Jeong Park, James Levitt, Martha E Shenton, Dean F Salisbury, Marek Kubicki, Ron Kikinis, Ferenc A Jolesz, Robert W McCarley

Journal:

Year:

2004

Language:

english

File:

PDF, 1.47 MB

english, 2004

57

Fornix Integrity and Hippocampal Volume in Male Schizophrenic Patients

Noriomi Kuroki, Marek Kubicki, Paul G. Nestor, Dean F. Salisbury, Hae-Jeong Park, James J. Levitt, Sophie Woolston, Melissa Frumin, Margaret Niznikiewicz, Carl-Fredrik Westin, Stephan E. Maier, Robert

Journal:

Biological Psychiatry

Year:

2006

Language:

english

File:

PDF, 1.25 MB

english, 2006

58

DECREASED FRACTIONAL ANISOTROPY IN INTER-HEMISPHERIC CONNECTION BETWEEN BILATERAL SUPERIOR TEMPORAL GYRUS GRAY MATTER IN CHRONIC SCHIZOPHRENIA

Hsiao Piau Ng, Marek Kubicki, Yogesh Rathi, James Malcolm, Paula Pelavin, Ron Kikinis, Martha E. Shenton

Journal:

Schizophrenia Research

Year:

2010

Language:

english

File:

PDF, 79 KB

english, 2010

59

Fractional anisotropy and radial diffusivity: Diffusion measures of white matter abnormalities in the anterior limb of the internal capsule in schizophrenia

James J. Levitt, Jorge L. Alvarado, Paul G. Nestor, Laura Rosow, Paula E. Pelavin, Robert W. McCarley, Marek Kubicki, Martha E. Shenton

Journal:

Schizophrenia Research

Year:

2012

Language:

english

File:

PDF, 629 KB

english, 2012

60

THALAMO-FRONTAL WHITE MATTER FIBER TRACTS IN SCHIZOPHRENIA-DIFFUSION STOCHASTIC TRACTOGRAPHY STUDY

Marek Kubicki, Martha E. Shenton, Tri Ngo, Gudrun Rosenberger, Carl-Fredrik Westin, James J. Levitt, Robert W. McCarley

Journal:

Schizophrenia Research

Year:

2008

Language:

english

File:

PDF, 57 KB

english, 2008

61

Poster #49 CHANGES IN DLPFC-STRIATUM CONNECTIONS IN FIRST EPISODE SCHIZOPHRENIA: A CROSS-SECTIONAL AND LONGITUDINAL DTI STUDY

Meina Puan, Marek Kubicki, Ryan Eckbo, Zora Kikinis, Robert W. McCarley, James J. Levitt, Martha E. Shenton

Journal:

Schizophrenia Research

Year:

2012

Language:

english

File:

PDF, 64 KB

english, 2012

62

Mechanism of Hydroxyl Radical Generation from a Silica Surface: Molecular Orbital Calculations

Narayanasamy, Jayakumar, Kubicki, James D.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

63

Kinetics of Water-Rock Interaction || || Front_matter

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

Year:

2008

Language:

english

File:

PDF, 143 KB

english, 2008

64

Kinetics of Water-Rock Interaction || Transition State Theory and Molecular Orbital Calculations Applied to Rates and Reaction Mechanisms in Geochemical Kinetics

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

Year:

2008

Language:

english

File:

PDF, 304 KB

english, 2008

65

Kinetics of Water-Rock Interaction || Analysis of Rates of Geochemical Reactions

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

Year:

2008

Language:

english

File:

PDF, 313 KB

english, 2008

66

Kinetics of Water-Rock Interaction || The Mineral-Water Interface

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

Year:

2008

Language:

english

File:

PDF, 750 KB

english, 2008

67

Kinetics of Water-Rock Interaction || Kinetics of Global Geochemical Cycles

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

Year:

2008

Language:

english

File:

PDF, 1.03 MB

english, 2008

68

Kinetics of Water-Rock Interaction || Isotope Geochemistry as a Tool for Deciphering Kinetics of Water-Rock Interaction

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

Year:

2008

Language:

english

File:

PDF, 985 KB

english, 2008

69

Cellulose Microfibril Twist, Mechanics, and Implication for Cellulose Biosynthesis

Zhao, Zhen, Shklyaev, Oleg E., Nili, Abdolmajid, Mohamed, Mohamed Naseer Ali, Kubicki, James D., Crespi, Vincent H., Zhong, Linghao

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 598 KB

english, 2013

70

UV Resonance Raman Spectra and Molecular Orbital Calculations of Salicylic and Phthalic Acids Complexed to Al 3+ in Solution and on Mineral Surfaces

Trout, Chad C., Kubicki, James D.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 288 KB

english, 2004

71

Bonding Mechanisms of Salicylic Acid Adsorbed onto Illite Clay: An ATR−FTIR and Molecular Orbital Study

Kubicki, James D., Itoh, Mika J., Schroeter, Lynette M., Apitz, Sabine E.

Journal:

Environmental Science & Technology

Year:

1997

Language:

english

File:

PDF, 149 KB

english, 1997

72

White matter tract abnormalities between rostral middle frontal gyrus, inferior frontal gyrus and striatum in first-episode schizophrenia

Quan, Meina, Lee, Sang-Hyuk, Kubicki, Marek, Kikinis, Zora, Rathi, Yogesh, Seidman, Larry J., Mesholam-Gately, Raquelle I., Goldstein, Jill M., McCarley, Robert W., Shenton, Martha E., Levitt, James J

Journal:

Schizophrenia Research

Year:

2013

Language:

english

File:

PDF, 651 KB

english, 2013

73

In Situ Structural Characterization of Ferric Iron Dimers in Aqueous Solutions: Identification of μ-Oxo Species

Zhu, Mengqiang, Puls, Brendan W., Frandsen, Cathrine, Kubicki, James D., Zhang, Hengzhong, Waychunas, Glenn A.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.67 MB

english, 2013

74

Sum-Frequency-Generation Vibration Spectroscopy and Density Functional Theory Calculations with Dispersion Corrections (DFT-D2) for Cellulose Iα and Iβ

Lee, Christopher M., Mohamed, Naseer M. A., Watts, Heath D., Kubicki, James D., Kim, Seong H.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 708 KB

english, 2013

75

Identification and Characterization of a Cellulose Binding Heptapeptide Revealed by Phage Display

Guo, Jing, Catchmark, Jeffrey M., Mohamed, Mohamed Naseer Ali, Benesi, Alan James, Tien, Ming, Kao, Teh-hui, Watts, Heath D., Kubicki, James D.

Journal:

Biomacromolecules

Year:

2013

Language:

english

File:

PDF, 3.82 MB

english, 2013

76

Mechanistic Aspects of Pyrite Oxidation in an Oxidizing Gaseous Environment: An in Situ HATR−IR Isotope Study

Usher, Courtney R., Paul, Kristian W., Narayansamy, Jayakumar, Kubicki, James D., Sparks, Donald L., Schoonen, Martin A. A., Strongin, Daniel R.

Journal:

Environmental Science & Technology

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

77

Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

Kim, Sung-Yup, Kumar, Nitin, Persson, Petter, Sofo, Jorge, van Duin, Adri C. T., Kubicki, James D.

Journal:

Year:

2013

Language:

english

File:

PDF, 2.56 MB

english, 2013

78

Quantum Chemical Study of Arsenic (III, V) Adsorption on Mn-Oxides: Implications for Arsenic(III) Oxidation

Zhu, Mengqiang, Paul, Kristian W., Kubicki, James D., Sparks, Donald L.

Journal:

Environmental Science & Technology

Year:

2009

Language:

english

File:

PDF, 1.25 MB

english, 2009

79

Anatase Nanoparticle Surface Reactivity in NaCl Media: A CD–MUSIC Model Interpretation of Combined Experimental and Density Functional Theory Studies

Ridley, Moira K., Machesky, Michael L., Kubicki, James D.

Journal:

Year:

2013

Language:

english

File:

PDF, 1017 KB

english, 2013

80

Quantum mechanical calculations on cellulose–water interactions: structures, energetics, vibrational frequencies and NMR chemical shifts for surfaces of Iα and Iβ cellulose

Kubicki, James D., Watts, Heath D., Zhao, Zhen, Zhong, Linghao

Journal:

Year:

2014

Language:

english

File:

PDF, 1017 KB

english, 2014

81

Photodissolution of Ferrihydrite in the Presence of Oxalic Acid: An In Situ ATR-FTIR/DFT Study †

Bhandari, Narayan, Hausner, Douglas B., Kubicki, James D., Strongin, Daniel R.

Journal:

Year:

2010

Language:

english

File:

PDF, 1.63 MB

english, 2010

82

Erratum to: Molecular dynamics simulation study of xyloglucan adsorption on cellulose surfaces: effects of surface hydrophobicity and side-chain variation

Zhao, Zhen, Crespi, Vincent H., Kubicki, James D., Cosgrove, Daniel J., Zhong, Linghao

Journal:

Year:

2014

Language:

english

File:

PDF, 206 KB

english, 2014

83

Erratum to: A DFT study of vibrational frequencies and13C NMR chemical shifts of model cellulosic fragments as a function of size

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

Journal:

Year:

2014

Language:

english

File:

PDF, 113 KB

english, 2014

84

A DFT study of vibrational frequencies and13C NMR chemical shifts of model cellulosic fragments as a function of size

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

Journal:

Year:

2014

Language:

english

File:

PDF, 948 KB

english, 2014

85

A retrospective review of SBRT for larger brain metastases or post-resection cavities: preliminary evidence from the Knight Cancer Institute

Young, Kristina H., Siddiqui, Faisal, Tanyi, James A., Marquez, Carol, Kubicky, Charlotte Dai, Fuss, Martin

Journal:

Journal of Radiation Oncology

Year:

2014

Language:

english

File:

PDF, 201 KB

english, 2014

86

Kinetics of Water-Rock Interaction ||

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

Year:

2008

Language:

english

File:

PDF, 143 KB

english, 2008

87

Adsorption of carbon dioxide on Al/Fe oxyhydroxide

Pierre-Louis, Andro-Marc, Hausner, Douglas B., Bhandari, Narayan, Li, Wei, Kim, Jongsik, Kubicki, James D., Strongin, Daniel

Journal:

Journal of Colloid and Interface Science

Year:

2013

Language:

english

File:

PDF, 1.94 MB

english, 2013

88

Molecular level investigations of phosphate sorption on corundum (α-Al2O3) by 31P solid state NMR, ATR-FTIR and quantum chemical calculation

Li, Wei, Pierre-Louis, Andro-Marc, Kwon, Kideok D., Kubicki, James D., Strongin, Daniel R., Phillips, Brian L.

Journal:

Geochimica et Cosmochimica Acta

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

89

Quantum mechanical calculations on FeOH nanoparticles

Kubicki, James D., Aryanpour, Masoud, Kabalan, L., Zhu, Q.

Journal:

Year:

2012

Language:

english

File:

PDF, 728 KB

english, 2012

90

Evaluating Glutamate and Aspartate Binding Mechanisms to Rutile (α-TiO 2 ) via ATR-FTIR Spectroscopy and Quantum Chemical Calculations

Parikh, Sanjai J., Kubicki, James D., Jonsson, Caroline M., Jonsson, Christopher L., Hazen, Robert M., Sverjensky, Dimitri A., Sparks, Donald L.

Journal:

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

91

Single-Site and Monolayer Surface Hydration Energy of Anatase and Rutile Nanoparticles Using Density Functional Theory

Hummer, Daniel R., Kubicki, James D., Kent, Paul R. C., Heaney, Peter J.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 4.15 MB

english, 2013

92

Comparison of Multistandard and TMS-Standard Calculated NMR Shifts for Coniferyl Alcohol and Application of the Multistandard Method to Lignin Dimers

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

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.63 MB

english, 2011

93

Quantum mechanical modeling of the structures, energetics and spectral properties of Iα and Iβ cellulose

James D. Kubicki,Mohamed Naseer-Ali Mohamed,Heath D. Watts

Journal:

Year:

2013

Language:

english

File:

PDF, 704 KB

english, 2013

94

A New Hypothesis for the Dissolution Mechanism of Silicates

Kubicki, James D., Sofo, Jorge O., Skelton, Adam A., Bandura, Andrei V.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.84 MB

english, 2012

95

Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides

Pinney, Nathan, Kubicki, James D., Middlemiss, Derek S., Grey, Clare P., Morgan, Dane

Journal:

Chemistry of Materials

Year:

2009

Language:

english

File:

PDF, 2.95 MB

english, 2009

96

Modeling Water Adsorption on Rutile (110) Using van der Waals Density Functional and DFT+U Methods

Kumar, Nitin, Kent, Paul R. C., Wesolowski, David J., Kubicki, James D.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.19 MB

english, 2013

97

The Mechanism Responsible for Extraordinary Cs Ion Selectivity in Crystalline Silicotitanate

Celestian, Aaron J., Kubicki, James D., Hanson, Jonathon, Clearfield, Abraham, Parise, John B.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 709 KB

english, 2008

98

Adhesion of Bacterial Exopolymers to α-FeOOH: Inner-Sphere Complexation of Phosphodiester Groups

Omoike, Anselm, Chorover, Jon, Kwon, Kideok D., Kubicki, James D.

Journal:

Year:

2004

Language:

english

File:

PDF, 181 KB

english, 2004

99

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

Paul, Kristian W., Borda, Michael J., Kubicki, James D., Sparks, Donald L.

Journal:

Year:

2005

Language:

english

File:

PDF, 174 KB

english, 2005

100

Vibrational Density of States of Strongly H-Bonded Interfacial Water: Insights from Inelastic Neutron Scattering and Theory

Wang, Hsiu-Wen, DelloStritto, Mark J., Kumar, Nitin, Kolesnikov, Alexander I., Kent, Paul R. C., Kubicki, James D., Wesolowski, David J., Sofo, Jorge O.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.79 MB

english, 2014