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51

Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

Ess, Daniel H., Cook, Thomas C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 975 KB

english, 2012

52

Synthesis and Relative Stability of 3,5-Diacyl-4,5-dihydro-1 H -pyrazoles Prepared by Dipolar Cycloaddition of Enones and α-Diazoketones

Jung, Michael E., Min, Sun-Joon, Houk, K. N., Ess, Daniel

Journal:

Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 197 KB

english, 2004

53

Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2-Amino-2′-hydroxy-1,1′-biaryls and Mechanism by DFT Calculations

Gao, Hongyin, Ess, Daniel H., Yousufuddin, Muhammed, Kürti, László

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.43 MB

english, 2013

54

Thinking Out of the Black Box: Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene

Wheeler, Steven E., Ess, Daniel H., Houk, K. N.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 164 KB

english, 2008

55

Distortion, Interaction, and Conceptual DFT Perspectives of MO 4 −Alkene (M = Os, Re, Tc, Mn) Cycloadditions

Journal:

Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 676 KB

english, 2009

56

Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

Bischof, Steven M., Ess, Daniel H., Meier, Steven K., Oxgaard, Jonas, Nielsen, Robert J., Bhalla, Gaurav, Goddard, William A., Periana, Roy A.

Journal:

Organometallics

Year:

2010

Language:

english

File:

PDF, 3.24 MB

english, 2010

57

Density Functional Steric Analysis of Linear and Branched Alkanes

Ess, Daniel H., Liu, Shubin, De Proft, Frank

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 955 KB

english, 2010

58

Transition States for the Dimerization of 1,3-Cyclohexadiene: A DFT, CASPT2, and CBS-QB3 Quantum Mechanical Investigation †

Ess, Daniel H., Hayden, Amy E., Klärner, Frank-Gerrit, Houk, K. N.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 764 KB

english, 2008

59

Nickelation of PCP- and POCOP-Type Pincer Ligands: Kinetics and Mechanism

Vabre, Boris, Lambert, Melinda L., Petit, Alban, Ess, Daniel H., Zargarian, Davit

Journal:

Organometallics

Year:

2012

Language:

english

File:

PDF, 2.56 MB

english, 2012

60

Catalyzing Pyramidal Inversion: Configurational Lability of P-Stereogenic Phosphines via Single Electron Oxidation

Reichl, Kyle D., Ess, Daniel H., Radosevich, Alexander T.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.47 MB

english, 2013

61

Multiple Mechanisms in Pd(II)-Catalyzed S N 2′ Reactions of Allylic Alcohols

Ghebreghiorgis, Thomas, Kirk, Brian H., Aponick, Aaron, Ess, Daniel H.

Journal:

Journal of Organic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.30 MB

english, 2013

62

Aerobic, Transition-Metal-Free, Direct, and Regiospecific Mono-α-arylation of Ketones: Synthesis and Mechanism by DFT Calculations

Xu, Qing-Long, Gao, Hongyin, Yousufuddin, Muhammed, Ess, Daniel H., Kürti, László

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

63

Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies

Young, Kenneth J. H., Yousufuddin, Muhammed, Ess, Daniel H., Periana, Roy A.

Journal:

Organometallics

Year:

2009

Language:

english

File:

PDF, 287 KB

english, 2009

64

The Synthesis of Dichlorodiazirine and the Generation of Dichlorocarbene: Spectroscopy and Structure of Dichlorocarbene Ylides

Moss, Robert A., Tian, Jingzhi, Sauers, Ronald R., Ess, Daniel H., Houk, Kendall N., Krogh-Jespersen, Karsten

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 156 KB

english, 2007

65

Base accelerated generation of N2 and NH3 from an osmium nitride

Konnick, Michael M., Bischof, Steven M., Ess, Daniel H., Periana, Roy A., Hashiguchi, Brian G.

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

66

Ligand Lone-Pair Influence on Hydrocarbon C−H Activation: A Computational Perspective △

Ess, Daniel H., Gunnoe, T. Brent, Cundari, Thomas R., Goddard, William A., Periana, Roy A.

Journal:

Organometallics

Year:

2010

Language:

english

File:

PDF, 4.67 MB

english, 2010

67

Rapid Synthesis of Fused N-Heterocycles by Transition-Metal-Free Electrophilic Amination of Arene CH Bonds

Gao, Hongyin, Xu, Qing-Long, Yousufuddin, Muhammed, Ess, Daniel H., Kürti, László

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 1.13 MB

english, 2014

68

π–π Interaction Energies as Determinants of the Photodimerization of Mono-, Di-, and Triazastilbenes

Parent, Alexander A., Ess, Daniel H., Katzenellenbogen, John A.

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.25 MB

english, 2014

69

Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases

Pardue, Daniel B., Gustafson, Samantha J., Periana, Roy A., Ess, Daniel H., Cundari, Thomas R.

Journal:

Computational and Theoretical Chemistry

Year:

2013

Language:

english

File:

PDF, 1.11 MB

english, 2013

70

Contrast Material–enhanced Visualization of the Ablation Medium for Magnetic Resonance– monitored Ethanol Injection Therapy: Imaging and Safety Aspects

Nanz, Daniel, Andreisek, Gustav, Fröhlich, Johannes M., Weishaupt, Dominik, Treiber, Karl, Ess, Sonja, Pfammatter, Thomas

Journal:

Journal of Vascular and Interventional Radiology

Year:

2006

Language:

english

File:

PDF, 867 KB

english, 2006

71

Heterolytic Benzene C−H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen−Deuterium Exchange, and Density Functional Study

Meier, Steven K., Young, Kenneth J. H., Ess, Daniel H., Tenn, William J., Oxgaard, Jonas, Goddard, William A., Periana, Roy A.

Journal:

Organometallics

Year:

2009

Language:

english

File:

PDF, 3.57 MB

english, 2009

72

Rapid Synthesis of Fused N-Heterocycles by Transition-Metal-Free Electrophilic Amination of Arene CH Bonds

Gao, Hongyin, Xu, Qing-Long, Yousufuddin, Muhammed, Ess, Daniel H., Kürti, László

Journal:

Angewandte Chemie

Year:

2014

Language:

english

File:

PDF, 1.12 MB

english, 2014

73

Effect of Lewis Acid Catalysts on Diels−Alder and Hetero-Diels−Alder Cycloadditions Sharing a Common Transition State

Çelebi-Ölçüm, Nihan, Ess, Daniel H., Aviyente, Viktorya, Houk, K. N.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 3.74 MB

english, 2008

74

Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?

Devarajan, Deepa, Ess, Daniel H.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 2.77 MB

english, 2012

75

Selective Access to E - and Z -ΔIle-Containing Peptides via a Stereospecific E2 Dehydration and an O → N Acyl Transfer

Ma, Zhiwei, Jiang, Jintao, Luo, Shi, Cai, Yu, Cardon, Joseph M., Kay, Benjamin M., Ess, Daniel H., Castle, Steven L.

Journal:

Organic Letters

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

76

Selective CH Functionalization of Methane, Ethane, and Propane by a Perfluoroarene Iodine(III) Complex

Konnick, Michael M., Hashiguchi, Brian G., Devarajan, Deepa, Boaz, Nicholas C., Gunnoe, T. Brent, Groves, John T., Gunsalus, Niles, Ess, Daniel H., Periana, Roy A.

Journal:

Angewandte Chemie International Edition

Year:

2014

Language:

english

File:

PDF, 516 KB

english, 2014

77

Rearrangement of Iridabenzvalenes to Iridabenzenes and/or η 5 -Cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Substituents and Phosphine Ligands §

Wu, He-Ping, Ess, Daniel H., Lanza, Seren, Weakley, Timothy J. R., Houk, K. N., Baldridge, Kim K., Haley, Michael M.

Journal:

Organometallics

Year:

2007

Language:

english

File:

PDF, 474 KB

english, 2007

78

Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon−Hydrogen Bond Activation

Ess, Daniel H., Nielsen, Robert J., Goddard III, William A., Periana, Roy A.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 553 KB

english, 2009

79

1,2-Addition of Dihydrogen across Rhodium(III)–OMe Bonds

Burgess, Samantha A., Devarajan, Deepa, Bolaño, Tamara, Ess, Daniel H., Gunnoe, T. Brent, Sabat, Michal, Myers, William H.

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 2.57 MB

english, 2014

80

Enantioselective Synthesis of ( E )-δ-Stannyl Homoallylic Alcohols via Aldehyde Allylboration Using α-Stannylallylboranes Generated by Allene Hydroboration Followed by a Highly Diastereoselective 1,3-Boratropic Shift

Chen, Ming, Ess, Daniel H., Roush, William R.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 507 KB

english, 2010

81

Multiple Pathways for Benzyl Alcohol Oxidation by Ru V ═O 3+ and Ru IV ═O 2+

Paul, Amit, Hull, Jonathan F., Norris, Michael R., Chen, Zuofeng, Ess, Daniel H., Concepcion, Javier J., Meyer, Thomas J.

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 812 KB

english, 2011

82

Enantio- and Diastereoselective Synthesis of syn -β-Hydroxy-α-vinyl Carboxylic Esters via Reductive Aldol Reactions of Ethyl Allenecarboxylate with 10-TMS-9-Borabicyclo[3.3.2]decane and DFT Analysis of the Hydroboration Pathway

Kister, Jeremy, Ess, Daniel H., Roush, William R.

Journal:

Organic Letters

Year:

2013

Language:

english

File:

PDF, 628 KB

english, 2013

83

Theory of Divalent Main Group H 2 Activation: Electronics and Quasiclassical Trajectories

Devarajan, Deepa, Doubleday, Charles E., Ess, Daniel H.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 6.14 MB

english, 2013

84

Lewis Acid Catalysis Alters the Shapes and Products of Bis-Pericyclic Diels−Alder Transition States

Çelebi-Ölçüm, Nihan, Ess, Daniel H., Aviyente, Viktorya, Houk, K. N.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 626 KB

english, 2007

85

Reversible Interconversion Between a Monomeric Iridium Hydroxo and a Dinuclear Iridium μ-Oxo Complex

Burford, Richard J., Piers, Warren E., Ess, Daniel H., Parvez, Masood

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.86 MB

english, 2014

86

Thermodynamic Control of 1,3-Boratropic Shifts of α- and γ-Stannyl-Substituted Allylboranes: Hyperconjugation Outweighs Steric Effects

Stewart, Preston S., Chen, Ming, Roush, William R., Ess, Daniel H.

Journal:

Organic Letters

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

87

Oxy-Functionalization of Nucleophilic Rhenium(I) Metal Carbon Bonds Catalyzed by Selenium(IV)

Tenn, William J., Conley, Brian L., Hövelmann, Claas H., Ahlquist, Mårten, Nielsen, Robert J., Ess, Daniel H., Oxgaard, Jonas, Bischof, Steven M., Goddard, William A., Periana, Roy A.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 242 KB

english, 2009

88

Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions

Liu, Shubin, Ess, Daniel H., Schauer, Cynthia K.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 816 KB

english, 2011

89

Intermolecular N–H Oxidative Addition of Ammonia, Alkylamines, and Arylamines to a Planar σ 3 -Phosphorus Compound via an Entropy-Controlled Electrophilic Mechanism

McCarthy, Sean M., Lin, Yi-Chun, Devarajan, Deepa, Chang, Ji Woong, Yennawar, Hemant P., Rioux, Robert M., Ess, Daniel H., Radosevich, Alexander T.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.37 MB

english, 2014

90

Theory of Hydride-Proton Transfer (HPT) Carbonyl Reduction by [Os III (tpy)(Cl)(NH═CHCH 3 )(NSAr)]

Ess, Daniel H., Schauer, Cynthia K., Meyer, Thomas J.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

91

Computational Study on the Mechanism and Selectivity of C–H Bond Activation and Dehydrogenative Functionalization in the Synthesis of Rhazinilam

Ellis, Corey S., Ess, Daniel H.

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 3.07 MB

english, 2011

92

Origin of Thermodynamic versus Kinetic Control of Allene Hydroboration with 9-Borabicyclo[3.3.1]nonane and 10(R)-Trimethylsilyl-9-Borabicyclo[3.3.2]decane

Ess, Daniel H., Kister, Jeremy, Chen, Ming, Roush, William R.

Journal:

Organic Letters

Year:

2009

Language:

english

File:

PDF, 1.71 MB

english, 2009

93

A Mechanistic Change Results in 100 Times Faster CH Functionalization for Ethane versus Methane by a Homogeneous Pt Catalyst

Konnick, Michael M., Bischof, Steven M., Yousufuddin, Muhammed, Hashiguchi, Brian G., Ess, Daniel H., Periana, Roy A.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.23 MB

english, 2014

94

Facile and Regioselective C–H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway

Kalman, Steven E., Petit, Alban, Gunnoe, T. Brent, Ess, Daniel H., Cundari, Thomas R., Sabat, Michal

Journal:

Organometallics

Year:

2013

Language:

english

File:

PDF, 3.92 MB

english, 2013

95

Synthesis and non-linear optical properties of (N-alkylpyrrol-2-yl)squaraine derivatives. Part 2 †

Lynch, Daniel E., Peterson, Ian R., Floersheimer, Mathias, Essing, Dominik, Chi, Li-feng, Fuchs, Harald, Calos, Nicholas J., Wood, Barry, Kennard, Colin H. L., Langley, G. John

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1998

Language:

english

File:

PDF, 135 KB

english, 1998

96

Protonated Alcohols Are Examples of Complete Charge-Shift Bonds

Anderson, Peter, Petit, Alban, Ho, Junming, Mitoraj, Mariusz Pawel, Coote, Michelle L., Danovich, David, Shaik, Sason, Braïda, Benoît, Ess, Daniel H.

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 230 KB

english, 2014

97

Is There a Need to Discuss Atomic Orbital Overlap When Teaching Hydrogen–Halide Bond Strength and Acidity Trends in Organic Chemistry?

Devarajan, Deepa, Gustafson, Samantha J., Bickelhaupt, F. Matthias, Ess, Daniel H.

Journal:

Journal of Chemical Education

Year:

2015

Language:

english

File:

PDF, 450 KB

english, 2015

98

Variational fractional-spin density-functional theory for diradicals

Peng, Degao, Hu, Xiangqian, Devarajan, Deepa, Ess, Daniel H., Johnson, Erin R., Yang, Weitao

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 604 KB

english, 2012

99

Quantum-confined direct-gap transitions in tensile-strained Ge/SiGe multiple quantum wells

Carroll, Lee, Imbert, Florian, Sigg, Hans, Süess, Martin, Müller, Elisabeth, Virgilio, Michele, Pizzi, Giovanni, Rossbach, Peggy, Chrastina, Daniel, Isella, Giovanni

Journal:

Applied Physics Letters

Year:

2011

Language:

english

File:

PDF, 942 KB

english, 2011

100

Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels–Alder Cycloadditions

Talbot, Austin, Devarajan, Deepa, Gustafson, Samantha J., Fernández, Israel, Bickelhaupt, F. Matthias, Ess, Daniel H.

Journal:

Journal of Organic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.95 MB

english, 2015