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1

Discovery and characterization of an acridine radical photoreductant

MacKenzie, Ian A., Wang, Leifeng, Onuska, Nicholas P. R., Williams, Olivia F., Begam, Khadiza, Moran, Andrew M., Dunietz, Barry D., Nicewicz, David A.

Journal:

Year:

2020

Language:

english

File:

PDF, 1.46 MB

english, 2020

2

End-Group-Induced Charge Transfer in Molecular Junctions: Effect on Electronic-Structure and Thermopower

Balachandran, Janakiraman, Reddy, Pramod, Dunietz, Barry D., Gavini, Vikram

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 616 KB

english, 2012

3

Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions

Tan, Aaron, Balachandran, Janakiraman, Sadat, Seid, Gavini, Vikram, Dunietz, Barry D., Jang, Sung-Yeon, Reddy, Pramod

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 774 KB

english, 2011

4

End-Group Influence on Frontier Molecular Orbital Reorganization and Thermoelectric Properties of Molecular Junctions

Balachandran, Janakiraman, Reddy, Pramod, Dunietz, Barry D., Gavini, Vikram

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

5

Synthetic, Mechanistic, and Computational Investigations of Nitrile-Alkyne Cross-Metathesis

Geyer, Andrea M., Wiedner, Eric S., Gary, J. Brannon, Gdula, Robyn L., Kuhlmann, Nicola C., Johnson, Marc J. A., Dunietz, Barry D., Kampf, Jeff W.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 718 KB

english, 2008

6

Length dependence of frontier orbital alignment in aromatic molecular junctions

Tan, Aaron, Balachandran, Janakiraman, Dunietz, Barry D., Jang, Sung-Yeon, Gavini, Vikram, Reddy, Pramod

Journal:

Applied Physics Letters

Year:

2012

Language:

english

File:

PDF, 554 KB

english, 2012

7

GEOMETRIC DIRECT MINIMIZATION OF HARTREE–FOCK CALCULATIONS INVOLVING OPEN SHELL WAVEFUNCTIONS WITH SPIN RESTRICTED ORBITALS

DUNIETZ, BARRY D., VAN VOORHIS, TROY, HEAD-GORDON, MARTIN

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 157 KB

english, 2002

8

Organic Photovoltaic System

Tinnin, Jacob, Bhandari, Srijana, Zhang, Pengzhi, Aksu, Huseyin, Maiti, Buddhadev, Geva, Eitan, Dunietz, Barry D., Sun, Xiang, Cheung, Margaret S.

Journal:

Physical Review Applied

Year:

2020

File:

PDF, 1.86 MB

2020

9

Large-Scale ab initio Quantum Chemical Calculations on Biological Systems

Richard A. Friesner, Barry D. Dunietz

Journal:

Year:

2001

File:

PDF, 23 KB

2001

10

Fragmentation pathways and mechanisms of aromatic compounds in atmospheric pressure studied by GC–DMS and DMS–MS

Shai Kendler, Gordon R. Lambertus, Barry D. Dunietz, Stephen L. Coy, Erkinjon G. Nazarov, Raanan A. Miller, Richard D. Sacks

Journal:

International Journal of Mass Spectrometry

Year:

2007

Language:

english

File:

PDF, 1.01 MB

english, 2007

11

Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations

Chandra Saravanan, Barry D. Dunietz, Nenad M. Markovic, Gabor A. Somorjai, Phil N. Ross, Martin Head-Gordon

Journal:

Journal of Electroanalytical Chemistry

Year:

2003

Language:

english

File:

PDF, 321 KB

english, 2003

12

Bias effects on the electronic spectrum of a molecular bridge

Phillips, Heidi, Prociuk, Alexander, Dunietz, Barry D.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 713 KB

english, 2011

13

Correlated ab Initio Electronic Structure Calculations for Large Molecules

Friesner, Richard A., Murphy, Robert B., Beachy, Michael D., Ringnalda, Murco N., Pollard, W. Thomas, Dunietz, Barry D., Cao, Yixiang

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 165 KB

english, 1999

14

Efficiency of thermoelectric energy conversion in biphenyl-dithiol junctions: Effect of electron-phonon interactions

Sergueev, Nikolai, Shin, Seungha, Kaviany, Massoud, Dunietz, Barry

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 766 KB

english, 2011

15

Calculation of atomization energies by a multiconfigurational localized perturbation theory—Application for closed shell cases

Dunietz, Barry D., Murphy, Robert B., Friesner, Richard A.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 467 KB

english, 1999

16

Initiation of Electro-Oxidation of CO on Pt Based Electrodes at Full Coverage Conditions Simulated by Ab Initio Electronic Structure Calculations

Dunietz, Barry D., Markovic, Nenad M., Ross, Phil N., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 224 KB

english, 2004

17

Active control of thermal transport in molecular spin valves

Lee, Myeong H., Dunietz, Barry D.

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 436 KB

english, 2013

18

Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems

Friesner, Richard A., Dunietz, Barry D.

Journal:

Accounts of Chemical Research

Year:

2001

Language:

english

File:

PDF, 155 KB

english, 2001

19

Multiadsorption and Coadsorption of Hydrogen on Model Conjugated Systems

Wong, Miguel, Van Kuiken, Benjamin E., Buda, Corneliu, Dunietz, Barry D.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 3.28 MB

english, 2009

20

Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor–Acceptor Systems

Lee, Myeong H., Dunietz, Barry D., Geva, Eitan

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.87 MB

english, 2013

21

Accessing Metal−Carbide Chemistry. A Computational Analysis of Thermodynamic Considerations

Gary, J. Brannon, Buda, Corneliu, Johnson, Marc J. A., Dunietz, Barry D.

Journal:

Organometallics

Year:

2008

Language:

english

File:

PDF, 989 KB

english, 2008

22

Theoretical Studies of Conjugation Effects on Excited State Intramolecular Hydrogen-Atom Transfer Reactions in Model Systems

Baiz, Carlos R., Dunietz, Barry D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 104 KB

english, 2007

23

Gating of single molecule transistors: Combining field-effect and chemical control

Perrine, Trilisa M., Smith, Ron G., Marsh, Christopher, Dunietz, Barry D.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.01 MB

english, 2008

24

Single-molecule field-effect transistors: A computational study of the effects of contact geometry and gating-field orientation on conductance-switching properties

Perrine, Trilisa M., Dunietz, Barry D.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 629 KB

english, 2007

25

Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes

Zheng, Shaohui, Phillips, Heidi, Geva, Eitan, Dunietz, Barry D.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 988 KB

english, 2012

26

Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models

Zheng, Shaohui, Geva, Eitan, Dunietz, Barry D.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.06 MB

english, 2013

27

Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks: Ab Initio Computational Study

Buda, Corneliu, Dunietz, Barry D.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 114 KB

english, 2006

28

Metathesis-Enabled Formation of a Terminal Ruthenium Carbide Complex: A Computational Study

Buda, Corneliu, Caskey, Stephen R., Johnson, Marc J. A., Dunietz, Barry D.

Journal:

Organometallics

Year:

2006

Language:

english

File:

PDF, 311 KB

english, 2006

29

Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals

Phillips, Heidi, Geva, Eitan, Dunietz, Barry D.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.00 MB

english, 2012

30

Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals

Phillips, Heidi, Zheng, Shaohui, Hyla, Alexander, Laine, Richard, Goodson, Theodore, Geva, Eitan, Dunietz, Barry D.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.36 MB

english, 2012

31

Initial Steps of the Photodissociation of the CO Ligated Heme Group

Dunietz, Barry D., Dreuw, Andreas, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

32

Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks: Ab Initio Computational Study

Wong, Miguel, Buda, Corneliu, Dunietz, Barry D.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 20 KB

english, 2008

33

Beyond 7-Azaindole: Conjugation Effects on Intermolecular Double Hydrogen-Atom Transfer Reactions

Baiz, Carlos R., Ledford, Sarah J., Kubarych, Kevin J., Dunietz, Barry D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 898 KB

english, 2009

34

Contact Geometry Symmetry Dependence of Field Effect Gating in Single-Molecule Transistors

Perrine, Trilisa M., Dunietz, Barry D.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 2.48 MB

english, 2010

35

Modeling time-dependent current through electronic open channels using a mixed time-frequency solution to the electronic equations of motion

Prociuk, Alexander, Dunietz, Barry D.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 1.06 MB

english, 2008

36

Electron Transport through Heterogeneous Intermolecular Tunnel Junctions

Das, Mousumi, Dunietz, Barry D.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 268 KB

english, 2007

37

Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations

Dunietz, Barry D., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 116 KB

english, 2003

38

Characterization of the Relevant Excited States in the Photodissociation of CO-Ligated Hemoglobin and Myoglobin

Dreuw, Andreas, Dunietz, Barry D., Head-Gordon, Martin

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

39

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins

Ugalde, Jesus M., Dunietz, Barry, Dreuw, Andreas, Head-Gordon, Martin, Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 107 KB

english, 2004

40

Conductance of a Cobalt(II) Terpyridine Complex Based Molecular Transistor: A Computational Analysis †

Perrine, Trilisa M., Dunietz, Barry D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 305 KB

english, 2008

41

Calculation from First-Principles of Golden Rule Rate Constants for Photoinduced Subphthalocyanine/Fullerene Interfacial Charge Transfer and Recombination in Organic Photovoltaic Cells

Lee, Myeong H., Geva, Eitan, Dunietz, Barry D.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.64 MB

english, 2014

42

Large Scale ab Initio Quantum Chemical Calculation of the Intermediates in the Soluble Methane Monooxygenase Catalytic Cycle

Dunietz, Barry D., Beachy, Michael D., Cao, Yixiang, Whittington, Douglas A., Lippard, Stephen J., Friesner, Richard A.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 241 KB

english, 2000

43

Activation of the C−H Bond of Methane by Intermediate Q of Methane Monooxygenase: A Theoretical Study

Gherman, Benjamin F., Dunietz, Barry D., Whittington, Douglas A., Lippard, Stephen J., Friesner, Richard A.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 35 KB

english, 2001

44

Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine–Fullerene Organic Photovoltaic System

Lee, Myeong H., Dunietz, Barry D., Geva, Eitan

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 905 KB

english, 2014

45

Application and development of multiconfigurational localized perturbation theory

Dunietz, Barry D., Friesner, Richard A.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 387 KB

english, 2001

46

Molecular Structure, Spectroscopy, and Photoinduced Kinetics in Trinuclear Cyanide Bridged Complex in Solution: A First-Principles Perspective

Zheng, Zilong, Manna, Arun K., Hendrickson, Heidi P., Hammer, Morgan, Song, Chenchen, Geva, Eitan, Dunietz, Barry D.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 644 KB

english, 2014

47

On the conditions for enhanced transport through molecular junctions based on metal centres ligated by pairs of pyridazino-derived ligands

Ding, Bei, Washington, Victoria, Dunietz, Barry D.

Journal:

Molecular Physics

Year:

2010

Language:

english

File:

PDF, 2.36 MB

english, 2010

48

Communication: Charge-transfer rate constants in zinc-porphyrin-porphyrin-derived dyads: A Fermi golden rule first-principles-based study

Manna, Arun K., Dunietz, Barry D.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 829 KB

english, 2014

49

atom: An ab initio study

Chen, Yunqing, Prociuk, Alexander, Perrine, Trilisa, Dunietz, Barry D.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 807 KB

english, 2006

50

Photoinduced absolute negative current in a symmetric molecular electronic bridge

Prociuk, Alexander, Dunietz, Barry D.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 248 KB

english, 2010