2010, 2009

2010

The role of the glycine triad in human glutathione synthetase
By Dinescu, Adriana; Brown, Teresa R.; Barelier, Sarah; Cundari, Thomas R.; Anderson, Mary E.
From Biochemical and Biophysical Research Communications (2010), 400(4), 511-516.  DOI: 10.1016/j.bbrc.2010.08.081

Pnictogen-Hydride Activation by (silox)3Ta (silox = tBu3SiO); Attempts to Circumvent the Constraints of Orbital Symmetry in N2 Activation
By Hulley, Elliott B.; Bonanno, Jeffrey B.; Wolczanski, Peter T.; Cundari, Thomas R.; Lobkovsky, Emil B.
From Inorganic Chemistry (Washington, DC, United States) (2010), 49(18), 8524-8544.  DOI: 10.1021/ic101147x
 
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
By Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.; Cundari, Thomas R.; DeBeer, Serena; Bill, Eckhard; Ottenwaelder, Xavier; Flaschenriem, Christine; Holland, Patrick L.
From Inorganic Chemistry (Washington, DC, United States) (2010), 49(13), 6172-6187.  DOI: 10.1021/ic100846b
 
Theoretical Studies on the Catalysis of the Reverse Water-Gas Shift Reaction Using First-Row Transition Metal β-Diketiminato Complexes
By Liu, Cong; Munjanja, Lloyd; Cundari, Thomas R.; Wilson, Angela K.
From Journal of Physical Chemistry A (2010), 114(21), 6207-6216.  DOI: 10.1021/jp911616y
 
Computational Inorganic and Bioinorganic Chemistry Edited by Edward I. Solomon, Robert A. Scott, and R. Bruce King
By Cundari, Thomas R.
From Journal of the American Chemical Society (2010), 132(21), 7557.  DOI: 10.1021/ja103254n
 
Copper-catalyzed phosphinidene transfer to ethylene, acetylene, and carbon monoxide: a computational study
By Amme, Matthew J.; Kazi, Abul B.; Cundari, Thomas R.
From International Journal of Quantum Chemistry (2010), 110(9), 1702-1711.  DOI: 10.1002/qua.22297
 
Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites
By Uddin, Jamal; Baskes, M. I.; Srinivasan, S. G.; Cundari, Thomas R.; Wilson, Angela K.
From Physical Review B: Condensed Matter and Materials Physics (2010), 81(10), 104103/1-104103/12.  DOI: 10.1103/PhysRevB.81.104103
 
Net hydrogenation of Pt-NHPh bond is catalyzed by elemental Pt
By Webb, Joanna R.; Pierpont, Aaron W.; Munro-Leighton, Colleen; Gunnoe, T. Brent; Cundari, Thomas R.; Boyle, Paul D.
From Journal of the American Chemical Society (2010), 132(13), 4520-4521.  DOI: 10.1021/ja9102309
 
Computational and Experimental Studies of Methyl Group Exchange between Palladium(II) Centers
By Remy, Matthew S.; Cundari, Thomas R.; Sanford, Melanie S.
From Organometallics (2010), 29(7), 1522-1525.  DOI: 10.1021/om901039u
 
Palladium-Catalyzed C-H Activation/C-N Bond Formation Reactions: DFT Study of Reaction Mechanisms and Reactive Intermediates
By Ke, Zhuofeng; Cundari, Thomas R.
From Organometallics (2010), 29(4), 821-834.  DOI: 10.1021/om900895t
 
Periodic and Molecular Modeling Study of Donor-Acceptor Interactions in (dbbpy)Pt(tdt)·TENF and [Pt(dbbpy)(tdt)]2·TENF
By Cundari, Thomas R.; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A.; Rabaa, Hassan
From Organometallics (2010), 29(4), 795-800.  DOI: 10.1021/om900676m
 
Toward greener carbon capture technologies: a pharmacophore-based approach to predict CO2 binding sites in proteins
By Drummond, Michael L.; Wilson, Angela K.; Cundari, Thomas R.
From Energy & Fuels (2010), 24(2), 1464-1470.  DOI: 10.1021/ef901132v
 
Determination of the active site of Sphingobium chlorophenolicum 2,6-dichlorohydroquinone dioxygenase (PcpA)
By Machonkin, Timothy E.; Holland, Patrick L.; Smith, Kristine N.; Liberman, Justin S.; Dinescu, Adriana; Cundari, Thomas R.; Rocks, Sara S.
From JBIC, Journal of Biological Inorganic Chemistry (2010), 15(3), 291-301.  DOI: 10.1007/s00775-009-0602-9
 
A QM/QM Multilayer Composite Methodology: The ONIOM Correlation Consistent Composite Approach (ONIOM-ccCA)
By Das, Somak R.; Williams, T. Gavin; Drummond, Michael L.; Wilson, Angela K.
From Journal of Physical Chemistry A (2010), 114(34), 9394-9397.  DOI: 10.1021/jp1060396

Multireference Correlation Consistent Composite Approach [MR-ccCA]: Toward Accurate Prediction of the Energetics of Excited and Transition State Chemistry
By Oyedepo, Gbenga A.; Wilson, Angela K.
From Journal of Physical Chemistry A (2010), 114(33), 8806-8816.  DOI: 10.1021/jp1017949

Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes
By Lovitt, Charity Flener; Dong, Hao; Hrovat, David A.; Gleiter, Rolf; Borden, Weston Thatcher
From Journal of the American Chemical Society (2010), 132(41), 14617-14624.  DOI: 10.1021/ja106329t
 
Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects
By Gonzalez-James, Ollie M.; Zhang, Xue; Datta, Ayan; Hrovat, David A.; Borden, Weston Thatcher; Singleton, Daniel A.
From Journal of the American Chemical Society (2010), 132(36), 12548-12549.  DOI: 10.1021/ja1055593

Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
By Zhang, Xue; Hrovat, David A.; Borden, Weston Thatcher
From Organic Letters (2010), 12(12), 2798-2801.  DOI: 10.1021/ol100879t
 
Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms
By Zhou, Xin; Hrovat, David A.; Borden, Weston Thatcher
From Journal of Physical Chemistry A (2010), 114(10), 3683-3690.  DOI: 10.1021/jp911705y
 
Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4
By Zhou, Xin; Hrovat, David A.; Borden, Weston Thatcher
From Journal of Physical Chemistry A (2010), 114(3), 1304-1308.  DOI: 10.1021/jp905462b

Chlorine nuclear quadrupole coupling in chlorodifluoroacetyl chloride: Theory and experiment
By Grubbs, G. S., II; Dewberry, C. T.; King, A.; Lin, W.; Bailey, W. C.; Cooke, S. A.
From Journal of Molecular Spectroscopy (2010), 263(2), 127-134.  DOI: 10.1016/j.jms.2010.07.001
 
Conformational energies of C4F9OC2H5 (HFE-7200)
By Grubbs, G. S., II; Cooke, S. A.
From Chemical Physics Letters (2010), 495(4-6), 182-186.  DOI: 10.1016/j.cplett.2010.07.004
 
The pure rotational spectrum of Difluoroiodomethane, CHF2I
By Dewberry, C. T.; Kisiel, Z.; Cooke, S. A.
From Journal of Molecular Spectroscopy (2010), 261(2), 82-86.  DOI: 10.1016/j.jms.2010.03.005
 
The shape of perfluorobutyryl fluoride, C3F7COF, in the gas phase
By Grubbs, G. S., II; Dewberry, C. T.; Cooke, S. A.; Lin, Wei
From Journal of Molecular Structure (2010), 973(1-3), 190-193.  DOI: 10.1016/j.molstruc.2010.03.069
 
The complete iodine and nitrogen nuclear electric quadrupole coupling tensors for fluoroiodoacetonitrile determined by chirped pulse Fourier transform microwave spectroscopy
By Grubbs, G. S., II; Kadiwar, G.; Bailey, W. C.; Cooke, S. A.
From Journal of Chemical Physics (2010), 132(2), 024310/1-024310/6.  DOI: 10.1063/1.3291619
 
A conformational study of butyryl chloride using chirped pulse Fourier transform microwave spectroscopy and quantum chemical calculations
By Powoski, R. A.; Grubbs, G. S., II; Cooke, S. A.
From Journal of Molecular Structure (2010), 963(2-3), 106-110.  DOI: 10.1016/j.molstruc.2009.10.020
 
An experimental and theoretical study of the reaction between NH(X3Σ-) + SO(X3Σ-)
By Blitz, Mark A.; Shannon, Robin J.; Marshall, Paul; Pilling, Michael J.
From Zeitschrift fuer Physikalische Chemie (Muenchen, Germany) (2010), 224(7-8), 1009-1024.  DOI: 10.1524/zpch.2010.6138
 
Atmospheric chemistry of isopropyl formate and tert-butyl formate
By Pimentel, Andre Silva; Tyndall, Geoffrey S.; Orlando, John J.; Hurley, Michale D.; Wallington, Timothy J.; Sulbaek Andersen, Mads P.; Marshall, Paul; Dibble, Theodore S.
From International Journal of Chemical Kinetics (2010), 42(8), 479-498.  DOI: 10.1002/kin.20498
 
Theoretical study of weak CC double bond coordination in a gold(I) catalyst precursor
By Touil, Mhamed; Bechem, Benjamin; Hashmi, A. Stephen K.; Engels, Bernd; Omary, Mohammad A.; Rabaa, Hassan
From Journal of Molecular Structure: THEOCHEM (2010), 957(1-3), 21-25.  DOI: 10.1016/j.theochem.2010.06.030
 
First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
By Mei, Donghai; Du, Jincheng; Neurock, Matthew
From Industrial & Engineering Chemistry Research (2010), 49(21), 10364-10373.  DOI: 10.1021/ie100999e
 
Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes
By Hwang, Jun Y.; Singh, Antariksh R. P.; Chaudhari, Mrunalkumar; Tiley, Jaimie; Zhu, Yuntian; Du, Jincheng; Banerjee, Rajarshi
From Journal of Physical Chemistry C (2010), 114(23), 10424-10429.  DOI: 10.1021/jp102571g

Three-dimensional structure determination from a single view
By Raines Kevin S; Salha Sara; Sandberg Richard L; Jiang Huaidong; Rodriguez Jose A; Fahimian Benjamin P; Kapteyn Henry C; Du Jincheng; Miao Jianwei
From Nature (2010), 463(7278), 214-7.  
 
Effect of an interphase region on debonding of a CNT reinforced polymer composite
By Needleman, A.; Borders, T. L.; Brinson, L. C.; Flores, V. M.; Schadler, L. S.
From Composites Science and Technology (2010), 70(15), 2207-2215.  DOI: 10.1016/j.compscitech.2010.09.002
 
Hybrid discrete dislocation models for fatigue crack growth
By Curtin, W. A.; Deshpande, V. S.; Needleman, A.; Van der Giessen, E.; Wallin, M.
From International Journal of Fatigue (2010), 32(9), 1511-1520.  DOI: 10.1016/j.ijfatigue.2009.10.015
 
Size effects in aluminium alloy castings
By Wang, Q. G.; Praud, M.; Needleman, A.; Kim, K. S.; Griffiths, J. R.; Davidson, C. J.; Caceres, C. H.; Benzerga, A. A.
From Acta Materialia (2010), 58(8), 3006-3013.  DOI: 10.1016/j.actamat.2010.01.032

The Role of Elastic Anisotropy on Plasticity in hcp Metals: A Three-dimensional Dislocation Dynamics Study
By Capolungo, L.; Beyerlein, I. J.; Wang, Z.
From Modelling and Simulation in Materials Science and Engineering, 18:085002, 2010.  DOI: 10.1088/0965-0393/18/8/085002

An Atomistically-informed Dislocation Dynamics Model for the Plastic Anisotropy and Tension-compression Asymmetry of BCC metals
By Wang, Z; Beyerlein, I
From International Journal of Plasticity, in press, DOI:10.1016/j.ijplas.2010.08.011.

Binding energy and structure of e+Na
By Shertzer, J.; Ward, S. J.
From Physical Review A: Atomic, Molecular, and Optical Physics (2010), 81(6, Pt. B), 064505/1-064505/4. DOI: 10.1103/PhysRevA.81.064505

First-principle study of structure and stability of nickel carbides
By Gibson, Josh S.; Uddin, Jamal; Cundari, Thomas R.; Bodiford, Nelli K.; Wilson, Angela K.
From Journal of Physics: Condensed Matter (2010), 22(44), 445503/1-445503/7.  DOI: 10.1088/0953-8984/22/44/445503

A QM/QM multilayer composite methodology: The ONIOM correlation consistent composite approach (ONIOM-ccCA)
By Das Somak R; Williams T Gavin; Drummond Michael L; Wilson Angela K
From The journal of physical chemistry. A (2010), 114(34), 9394-7.

Multireference correlation consistent composite approach [MR-ccCA]: toward accurate prediction of the energetics of excited and transition state chemistry
By Oyedepo Gbenga A; Wilson Angela K
From The journal of physical chemistry. A (2010), 114(33), 8806-16.

Well-Defined Copper(I) Amido Complex and Aryl Iodides Reacting to Form Aryl Amines
By Delp, Samuel A.; Goj, Laurel A.; Pouy, Mark J.; Munro-Leighton, Colleen; Lee, John P.; Gunnoe, T. Brent; Cundari, Thomas R.; Petersen, Jeffrey L.
From Organometallics (2011), 30(1), 55-57.  DOI: 10.1021/om101084e

Ligand lone-pair influence on hydrocarbon C-H activation: a computational perspective
By Ess, Daniel H.; Gunnoe, T. Brent; Cundari, Thomas R.; Goddard, William A., III; Periana, Roy A.
From Organometallics (2010), 29(24), 6801-6815.  DOI: 10.1021/om100974q

Catalytic C[n.63743]H Amination with Unactivated Amines through Copper(II) Amides
By Wiese, Stefan; Badiei, Yosra M.; Gephart, Raymond T.; Mossin, Susanne; Varonka, Matthew S.; Melzer, Marie M.; Meyer, Karsten; Cundari, Thomas R.; Warren, Timothy H.
From Angewandte Chemie, International Edition (2010), 49(47), 8850-8855, S8850/1-S8850/65.  DOI: 10.1002/anie.201003676

Catalytic C-H amination with unactivated amines through copper(II) amides
By Wiese Stefan; Badiei Yosra M; Gephart Raymond T; Mossin Susanne; Varonka Matthew S; Melzer Marie M; Meyer Karsten; Cundari Thomas R; Warren Timothy H
From Angewandte Chemie (International ed. in English) (2010), 49(47), 8850-5.  

The role of the glycine triad in human glutathione synthetase
By Dinescu Adriana; Brown Teresa R; Barelier Sarah; Cundari Thomas R; Anderson Mary E
From Biochemical and biophysical research communications (2010), 400(4), 511-6.  

Pnictogen-hydride activation by (silox)3Ta (silox = (t)Bu3SiO); attempts to circumvent the constraints of orbital symmetry in N2 activation
By Hulley Elliott B; Bonanno Jeffrey B; Wolczanski Peter T; Cundari Thomas R; Lobkovsky Emil B
From Inorganic chemistry (2010), 49(18), 8524-44.  

Characteristic male urine microbiomes associate with asymptomatic sexually transmitted infection
By Nelson, David E.; Van Der Pol, Barbara; Dong, Qunfeng; Revanna, Kashi V.; Fan, Baochang; Easwaran, Shraddha; Sodergren, Erica; Weinstock, George M.; Diao, Lixia; Fortenberry, J. Dennis
From PLoS One (2010), 5(11), No pp. given.  DOI: 10.1371/journal.pone.0014116

An Ergatis-based prokaryotic genome annotation web server
By Hemmerich, Chris; Buechlein, Aaron; Podicheti, Ram; Revanna, Kashi V.; Dong, Qunfeng
From Bioinformatics (2010), 26(8), 1122-1124.  DOI: 10.1093/bioinformatics/btq090
 

2009

The resolution of the identity approximation applied to the correlation consistent composite approach
By Prascher, Brian P.; Lai, Jeremy D.; Wilson, Angela K.
From Journal of Chemical Physics (2009), 131(4), 044130/1-044130/12.  DOI: 10.1063/1.3176507
 
CO2-Formatics: How Do Proteins Bind Carbon Dioxide?
By Cundari, Thomas R.; Wilson, Angela K.; Drummond, Michael L.; Gonzalez, Hector Emanuel; Jorgensen, Kameron R.; Payne, Stacy; Braunfeld, Jordan; De Jesus, Margarita; Johnson, Vanessa M.
From Journal of Chemical Information and Modeling (2009), 49(9), 2111-2115.  DOI: 10.1021/ci9002377
 
Structures and Thermochemistry of the Alkali Metal Monoxide Anions, Monoxide Radicals, and Hydroxides
By Mintz, Benjamin; Chan, Bun; Sullivan, Michael B.; Buesgen, Thomas; Scott, Anthony P.; Kass, Steven R.; Radom, Leo; Wilson, Angela K.
From Journal of Physical Chemistry A (2009), 113(34), 9501-9510.  DOI: 10.1021/jp9034826
 
Accurate thermochemistry for transition metal complexes from first-principles calculations
By DeYonker, Nathan J.; Williams, T. Gavin; Imel, Adam E.; Cundari, Thomas R.; Wilson, Angela K.
From Journal of Chemical Physics (2009), 131(2), 024106/1-024106/9.  DOI: 10.1063/1.3160667
 
Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)
By DeYonker, Nathan J.; Wilson, Brent R.; Pierpont, Aaron W.; Cundari, Thomas R.; Wilson, Angela K.
From Molecular Physics (2009), 107(8-12), 1107-1121.  DOI: 10.1080/00268970902744359
 
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
By Tekarli, Sammer M.; Drummond, Michael L.; Williams, T. Gavin; Cundari, Thomas R.; Wilson, Angela K.
From Journal of Physical Chemistry A (2009), 113(30), 8607-8614.  DOI: 10.1021/jp811503v
 
Computation of potential energy surfaces with the multireference correlation consistent composite approach
By Mintz, Benjamin; Williams, T. Gavin; Howard, Levi; Wilson, Angela K.
From Journal of Chemical Physics (2009), 130(23), 234104/1-234104/10.  DOI: 10.1063/1.3149387
 
Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
By Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey III; Wilson, Angela K.; Cundari, Thomas R.; Marshall, Paul
From Journal of Physical Chemistry A (2009), 113(25), 6955-6963.  DOI: 10.1021/jp901314y
 
A CCSD(T) and ccCA study of mixed silicon hydrides and halides: Structures and thermochemistry
By Prascher, Brian P.; Lucente-Schultz, Rebecca M.; Wilson, Angela K.
From Chemical Physics (2009), 359(1-3), 1-13.  DOI: 10.1016/j.chemphys.2009.02.009
 
Basis set requirements for interactions in ionic systems: LiCl
By Mintz, Benjamin; Wilson, Angela K.; Bagus, Paul S.
From Chemical Physics Letters (2009), 468(4-6), 286-289.  DOI: 10.1016/j.cplett.2008.12.010

Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite Approaches
By Tekarli, Sammer M.; Williams, T. Gavin; Cundari, Thomas R.
From Journal of Chemical Theory and Computation (2009), 5(11), 2959-2966.  DOI: 10.1021/ct900277m
 
Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts
By Rabaa, Hassan; Ennaciri, Aziz; Cundari, Thomas R.; Omary, Mohammad A.; Fang, Changming
From Journal of Molecular Structure: THEOCHEM (2009), 911(1-3), 52-57.  DOI: 10.1016/j.theochem.2009.06.038
 
Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C:N, C:O, and N:N Bonds
By Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L.; Cundari, Thomas R.
From Journal of the American Chemical Society (2009), 131(36), 12872-12873.  DOI: 10.1021/ja904370h
 
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
By Ding, Keying; Pierpont, Aaron W.; Brennessel, William W.; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Cundari, Thomas R.; Bill, Eckhard; Holland, Patrick L.
From Journal of the American Chemical Society (2009), 131(27), 9471-9472.  DOI: 10.1021/ja808783u
 
A Computational Study of Metal-Mediated Decomposition of Nitrene Transfer Reagents
By Cundari, Thomas R.; Morello, Glenn R.
From Journal of Organic Chemistry (2009), 74(15), 5711-5714.  DOI: 10.1021/jo900941u
 
Combined experimental and computational study of W(II), Ru(II), Pt(IV) and Cu(I) amine and amido complexes using 15N NMR spectroscopy
By Delp, Samuel A.; Munro-Leighton, Colleen; Khosla, Chetna; Templeton, Joseph L.; Alsop, Nikki M.; Gunnoe, T. Brent; Cundari, Thomas R.
From Journal of Organometallic Chemistry (2009), 694(9-10), 1549-1556.  DOI: 10.1016/j.jorganchem.2009.01.006
 
Ru(II) Catalysts Supported by Hydridotris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies, and Guides for the Development of Improved Catalysts
By Foley, Nicholas A.; Lee, John P.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R.
From Accounts of Chemical Research (2009), 42(5), 585-597.  DOI: 10.1021/ar800183j
 
A non-classical copper carbonyl on a tri-alkene hydrocarbon support
By Fianchini, Mauro; Cundari, Thomas R.; De Yonker, Nathan J.; Dias, H. V. Rasika
From Dalton Transactions (2009), (12), 2085-2087.  DOI: 10.1039/b902678a
 
Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
By Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R.
From Journal of the American Chemical Society (2009), 131(10), 3428-3429.  DOI: 10.1021/ja8089747
 
Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum(II)/TCNQ extended stacks
By Rabaa, Hassan; Cundari, Thomas R.; Omary, Mohammad A.
From Canadian Journal of Chemistry (2009), 87(7), 775-783.  DOI: 10.1139/v08-175
 
Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported by N-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones
By Lee, John P.; Ke, Zhuofeng; Ramirez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R.; Boyle, Paul D.; Petersen, Jeffrey L.
From Organometallics (2009), 28(6), 1758-1775.  DOI: 10.1021/om801111c
 
Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study
By Kazi, Abul B.; Dias, H. V. Rasika; Tekarli, Sammer M.; Morello, Glenn R.; Cundari, Thomas R.
From Organometallics (2009), 28(6), 1826-1831.  DOI: 10.1021/om8010454
 
Luminescence, structural, and bonding trends upon varying the halogen in isostructural aurophilic dimers
By Elbjeirami, Oussama; Gonser, M. W. Alexander; Stewart, Barbara N.; Bruce, Alice E.; Bruce, Mitchell R. M.; Cundari, Thomas R.; Omary, Mohammad A.
From Dalton Transactions (2009), (9), 1522-1533.  DOI: 10.1039/b813875c
 
Sandwiched sodium and half-sandwiched copper carbonyl complexes featuring polyfluorinated tris(triazolyl)borate [HB(3,5-(CF3)2Tz)3]-
By Kou, Xiaodi; Wu, Jiang; Cundari, Thomas R.; Dias, H. V. Rasika
From Dalton Transactions (2009), (6), 915-917.  DOI: 10.1039/b819463g
 
Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions
By Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R.; Stockland, Robert A.
From Organometallics (2009), 28(4), 1193-1201.  DOI: 10.1021/om800906m
 
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
By Boyer, Julie L.; Cundari, Thomas R.; DeYonker, Nathan J.; Rauchfuss, Thomas B.; Wilson, Scott R.
From Inorganic Chemistry (Washington, DC, United States) (2009), 48(2), 638-645.  DOI: 10.1021/ic8017248
 
The Lowest Singlet and Triplet States of the Oxyallyl Diradical
By Ichino, Takatoshi; Villano, Stephanie M.; Gianola, Adam J.; Goebbert, Daniel J.; Velarde, Luis; Sanov, Andrei; Blanksby, Stephen J.; Zhou, Xin; Hrovat, David A.; Borden, Weston Thatcher;  et al
From Angewandte Chemie, International Edition (2009), 48(45), 8509-8511, S8509/1-S8509/14.  DOI: 10.1002/anie.200904417
 
The Contributions of Through-Bond Interactions to the Singlet-Triplet Energy Difference in 1,3-Dehydrobenzene
By Wei, Haiyan; Hrovat, David A.; Mo, Yirong; Hoffmann, Roald; Borden, Weston Thatcher
From Journal of Physical Chemistry A (2009), 113(38), 10351-10358.  DOI: 10.1021/jp905222f
 
Nitroxyl Radical Plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer
By Wu, Adam; Mader, Elizabeth A.; Datta, Ayan; Hrovat, David A.; Borden, Weston Thatcher; Mayer, James M.
From Journal of the American Chemical Society (2009), 131(33), 11985-11997.  DOI: 10.1021/ja904400d
 
Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations
By Zhou, Xin; Hrovat, David A.; Gleiter, Rolf; Borden, Weston Thatcher
From Molecular Physics (2009), 107(8-12), 863-870.  DOI: 10.1080/00268970802672650
 
Slow Hydrogen Atom Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers
By Waidmann, Christopher R.; Zhou, Xin; Tsai, Erin A.; Kaminsky, Werner; Hrovat, David A.; Borden, Weston Thatcher; Mayer, James M.
From Journal of the American Chemical Society (2009), 131(13), 4729-4743.  DOI: 10.1021/ja808698x
 
Calculations of the Relative Energies of the Low-Lying Electronic States of 2-Methylenedihydrophenalene-1,3-diyl: Effects of a 1,8-Naphtho Bridging Group on Trimethylenemethane and of a Vinylidene Bridging Group on 1,8-Naphthoquinodimethane
By Dong, Hao; Hrovat, David A.; Quast, Helmut; Borden, Weston Thatcher
From Journal of Physical Chemistry A (2009), 113(5), 895-901.  DOI: 10.1021/jp809715v
 
Calculations predict a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical
By Zhang Xue; Datta Ayan; Hrovat David A; Borden Weston Thatcher
From Journal of the American Chemical Society (2009), 131(44), 16002-3.  
 
The lowest singlet and triplet States of the oxyallyl diradical
By Ichino Takatoshi; Villano Stephanie M; Gianola Adam J; Goebbert Daniel J; Velarde Luis; Sanov Andrei; Blanksby Stephen J; Zhou Xin; Hrovat David A; Borden Weston Thatcher;  et al
From Angewandte Chemie (International ed. in English) (2009), 48(45), 8509-11.  

The gas phase characterization of perfluorobutyryl chloride, C3F7COCl, using chirped pulse Fourier transform microwave spectroscopy
By Grubbs, G. S.; Cooke, S. A.
From Chemical Physics Letters (2009), 483(1-3), 21-24.  DOI: 10.1016/j.cplett.2009.10.043
 
Chirped pulse Fourier transform microwave spectroscopy of 1,1,2,2-tetrafluoro-3-iodopropane
By Grubbs, G. S., II; Bailey, W. C.; Cooke, S. A.
From Molecular Physics (2009), 107(21), 2221-2225.  DOI: 10.1080/00268970903228741
 
Fourier transform microwave spectrum of and Born-Oppenheimer breakdown effects in tungsten monoxide, WO
By Krumrey, Christine; Cooke, Stephen A.; Russell, Douglas K.; Gerry, Michael C. L.
From Canadian Journal of Physics (2009), 87(5), 567-573.  DOI: 10.1139/P08-107
 
Changes at the iodine nucleus in 1-iodopropane when one hydrogen at the carbon-3 position is replaced by fluorine
By Grubbs, G. S.; Bailey, W. C.; Cooke, S. A.
From Chemical Physics Letters (2009), 477(1-3), 37-40.  DOI: 10.1016/j.cplett.2009.06.059

Experimental and kinetic modeling study of C2H4 oxidation at high pressure
By Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Alzueta, Maria U.; Gao, Yide; Marshall, Paul; Glarborg, Peter
From Proceedings of the Combustion Institute (2009), 32(Pt. 1), 367-375.  DOI: 10.1016/j.proci.2008.06.188
 
Kinetic studies of chlorobenzene reactions with hydrogen atoms and phenyl radicals and the thermochemistry of 1-chlorocyclohexadienyl radicals
By Gao, Yide; Marshall, Paul
From Proceedings of the Combustion Institute (2009), 32(Pt. 1), 351-357.  DOI: 10.1016/j.proci.2008.06.085
 
Kinetic studies of the reaction of atomic chlorine with chlorobenzene
By Gao, Yide; Marshall, Paul
From Chemical Physics Letters (2009), 469(4-6), 266-269.  DOI: 10.1016/j.cplett.2009.01.008
 
The rate constant for the CO + H2O2 reaction
By Glarborg, Peter; Marshall, Paul
From Chemical Physics Letters (2009), 475(1-3), 40-43.  DOI: 10.1016/j.cplett.2009.05.028
 
A molecular dynamics simulation interpretation of neutron and X-ray diffraction measurements on single phase Y2O3-Al2O3 glasses
By Du, Jincheng; Benmore, Chris J.; Corrales, Rene; Hart, Robert T.; Weber, J. K. Richard
From Journal of Physics: Condensed Matter (2009), 21(20), 205102/1-205102/9.  DOI: 10.1088/0953-8984/21/20/205102
 
Fundamental mechanisms of oxygen plasma-induced damage of ultralow-k organosilicate materials: The role of thermal 3P atomic oxygen
By Chaudhari, Mrunalkumar; Du, Jincheng; Behera, Swayambhu; Manandhar, Sudha; Gaddam, Sneha; Kelber, Jeffry
From Applied Physics Letters (2009), 94(20), 204102/1-204102/3.  DOI: 10.1063/1.3134487
 
Molecular dynamics simulations of displacement cascades in single and polycrystalline zirconia
By Du, Jincheng
From AIP Conference Proceedings (2009), 1099(Application of Accelerators in Research and Industry), 981-984.  DOI: 10.1063/1.3120207
 
Structure and properties of rare earth aluminosilicate glasses, a molecular dynamics simulation
By Du, Jincheng
From Proceedings of the NATAS Annual Conference on Thermal Analysis and Applications (2009), 37th, du2/1-du2/6. Language: English, Database: CAPLUS
 
Convergent beam electron diffraction measurements of relaxation in strained silicon using higher order Laue zone line splitting
By Diercks, David; Kaufman, Michael; Needleman, Alan
From Journal of Applied Physics (2009), 105(6), 063526/1-063526/4.  DOI: 10.1063/1.3093693
 
Characteristics of direct-contact, skin-surface temperature sensors
By Boetcher, S. K. S.; Sparrow, E. M.; Dugay, M. V.
From International Journal of Heat and Mass Transfer (2009), 52(15-16), 3799-3804.  DOI: 10.1016/j.ijheatmasstransfer.2009.02.011
 
Buoyancy-induced flow in an open-ended cavity: Assessment of a similarity solution and of numerical simulation models
By Boetcher, S. K. S.; Sparrow, E. M.
From International Journal of Heat and Mass Transfer (2009), 52, 3850-3856.  DOI: 10.1016/j.ijheatmasstransfer.2008.10.035