Barry D. Dunietz - Publications

Affiliations: 
2004-2012 Department of Chemistry University of Michigan, Ann Arbor, Ann Arbor, MI 
 2012- Kent State University, Kent, OH, United States 
Area:
Computational chemistry, quantum chemistry
Website:
http://www.personal.kent.edu/~bdunietz/people.html

93 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Dunietz BD, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  1
2021 Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908  1
2021 Mulvihill E, Lenn KM, Gao X, Schubert A, Dunietz BD, Geva E. Simulating energy transfer dynamics in the Fenna-Matthews-Olson complex via the modified generalized quantum master equation. The Journal of Chemical Physics. 154: 204109. PMID 34241158 DOI: 10.1063/5.0051101  1
2021 Tinnin J, Aksu H, Tong Z, Zhang P, Geva E, Dunietz BD, Sun X, Cheung MS. CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials. The Journal of Chemical Physics. 154: 214108. PMID 34240998 DOI: 10.1063/5.0050574  1
2020 Kaspi-Kaneti AW, Bhandari S, Schubert A, Huang S, Dunietz B. Cyanide Bridged Platinum-Iron Complexes as Cisplatin Prodrug Systems: Design and Computational Study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33098742 DOI: 10.1002/cphc.202000748  1
2020 Hu Z, Tong Z, Cheung MS, Dunietz BD, Geva E, Sun X. Photoinduced Charge Transfer Dynamics in the Carotenoid-Porphyrin-C Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule. The Journal of Physical Chemistry. B. PMID 33059444 DOI: 10.1021/acs.jpcb.0c06306  1
2020 Aksu H, Maiti B, Ptaszek M, Dunietz BD. Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study. The Journal of Chemical Physics. 153: 134111. PMID 33032416 DOI: 10.1063/5.0023609  1
2020 Tong Z, Gao X, Cheung MS, Dunietz BD, Geva E, Sun X. Erratum: "Charge transfer rate constants for the carotenoid-porphyrin-C molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation" [J. Chem. Phys. 153, 044105 (2020)]. The Journal of Chemical Physics. 153: 129901. PMID 33003760 DOI: 10.1063/5.0028384  1
2020 Han J, Zhang P, Aksu H, Maiti B, Sun X, Geva E, Dunietz BD, Cheung MS. On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates. Journal of Chemical Theory and Computation. PMID 32997944 DOI: 10.1021/acs.jctc.0c00796  1
2020 Aksu H, Paul SK, Herbert JM, Dunietz BD. How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model. The Journal of Physical Chemistry. B. 124: 6998-7004. PMID 32787071 DOI: 10.1021/Acs.Jpcb.0C04032  1
2020 Tong Z, Gao X, Cheung MS, Dunietz BD, Geva E, Sun X. Charge transfer rate constants for the carotenoid-porphyrin-C molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation. The Journal of Chemical Physics. 153: 044105. PMID 32752699 DOI: 10.1063/5.0016160  1
2020 Begam K, Bhandari S, Maiti B, Dunietz BD. Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT. Journal of Chemical Theory and Computation. PMID 32309951 DOI: 10.1021/Acs.Jctc.0C00086  1
2020 MacKenzie IA, Wang L, Onuska NPR, Williams OF, Begam K, Moran AM, Dunietz BD, Nicewicz DA. Discovery and characterization of an acridine radical photoreductant. Nature. 580: 76-80. PMID 32238940 DOI: 10.1038/S41586-020-2131-1  1
2020 Aksu H, Schubert A, Bhandari S, Yamada A, Geva E, Dunietz BD. On the Role of the Special Pair in Photosystems as a Charge Transfer Rectifier. The Journal of Physical Chemistry. B. PMID 32109062 DOI: 10.1021/Acs.Jpcb.9B11431  1
2020 Song Y, Schubert A, Liu X, Bhandari S, Forrest SR, Dunietz BD, Geva E, Ogilvie JP. Efficient Charge Generation via Hole Transfer in Dilute Organic Donor-Fullerene Blends. The Journal of Physical Chemistry Letters. PMID 32031813 DOI: 10.1021/Acs.Jpclett.0C00058  1
2019 Song Y, Schubert A, Maret E, Burdick RK, Dunietz BD, Geva E, Ogilvie JP. Vibronic structure of photosynthetic pigments probed by polarized two-dimensional electronic spectroscopy and calculations. Chemical Science. 10: 8143-8153. PMID 31857881 DOI: 10.1039/C9Sc02329A  1
2019 Aksu H, Schubert A, Geva E, Dunietz BD. Explaining Spectral Asymmetries and Excitonic Characters of the Core Pigment Pairs in the Bacterial Reaction Center Using a Screened Range-Separated Hybrid Functional. The Journal of Physical Chemistry. B. PMID 31609616 DOI: 10.1021/Acs.Jpcb.9B07646  1
2019 Mulvihill E, Gao X, Liu Y, Schubert A, Dunietz BD, Geva E. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. The Journal of Chemical Physics. 151: 074103. PMID 31438690 DOI: 10.1063/1.5110891  1
2019 Bhandari S, Dunietz BD. Quantitative Accuracy in Calculating Charge Transfer State Energies in Solvated Molecular Complexes Using a Screened Range Separated Hybrid Functional within a Polarized Continuum Model. Journal of Chemical Theory and Computation. PMID 31356067 DOI: 10.1021/Acs.Jctc.9B00480  1
2019 Mulvihill E, Schubert A, Sun X, Dunietz BD, Geva E. A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation. The Journal of Chemical Physics. 150: 034101. PMID 30660163 DOI: 10.1063/1.5055756  1
2018 Bhandari S, Cheung MS, Geva E, Kronik L, Dunietz BD. Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. PMID 30444365 DOI: 10.1021/Acs.Jctc.8B00876  1
2018 Sarkar S, Protasiewicz JD, Dunietz BD. Controlling the Emissive Activity in Heterocyclic Systems Bearing C═P Bonds. The Journal of Physical Chemistry Letters. 3567-3572. PMID 29905483 DOI: 10.1021/Acs.Jpclett.8B01045  1
2018 Kananenka AA, Sun X, Schubert A, Dunietz BD, Geva E. A comparative study of different methods for calculating electronic transition rates. The Journal of Chemical Physics. 148: 102304. PMID 29544297 DOI: 10.1063/1.4989509  1
2018 McCleese C, Yu Z, Esemoto NN, Kolodziej C, Maiti B, Bhandari S, Dunietz BD, Burda C, Ptaszek M. Excitonic Interactions in Bacteriochlorin Homo-Dyads Enable Charge Transfer: A New Approach to the Artificial Photosynthetic Special Pair. The Journal of Physical Chemistry. B. PMID 29526105 DOI: 10.1021/Acs.Jpcb.8B02123  1
2017 Maiti B, Schubert A, Sarkar S, Bhandari S, Wang K, Li Z, Geva E, Twieg RJ, Dunietz BD. Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective. Chemical Science. 8: 6947-6953. PMID 29147520 DOI: 10.1039/C7Sc02491F  1
2017 Zhou Q, Yamada A, Feng Q, Hoskins A, Dunietz BD, Lewis KM. Modification of molecular conductance by in-situ deprotection of thiol-based porphyrin. Acs Applied Materials & Interfaces. PMID 28332399 DOI: 10.1021/Acsami.6B14841  1
2016 Maiti B, Manna AK, McCleese C, Doane TL, Chakrapani S, Burda C, Dunietz BD. Photoinduced Homolytic Bond Cleavage of the Central Si-C Bond in Porphyrin Macrocycles Is a Charge Polarization Driven Process. The Journal of Physical Chemistry. A. PMID 27654631 DOI: 10.1021/Acs.Jpca.6B05610  1
2016 Yamada A, Feng Q, Hoskins A, Fenk KD, Dunietz BD. Achieving Predictive Description of Molecular Conductance by Using a Range-Separated Hybrid Functional. Nano Letters. PMID 27636328 DOI: 10.1021/Acs.Nanolett.6B02241  1
2016 Feng Q, Yamada A, Baer R, Dunietz BD. Deleterious Effects of Exact Exchange Functionals on Predictions of Molecular Conductance. Journal of Chemical Theory and Computation. PMID 27454778 DOI: 10.1021/Acs.Jctc.6B00493  1
2015 Manna AK, Lee MH, McMahon KL, Dunietz BD. Calculating High Energy Charge Transfer States Using Optimally Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. 11: 1110-1117. PMID 26579761 DOI: 10.1021/Ct501018N  1
2015 Manna AK, Balamurugan D, Cheung MS, Dunietz BD. Unraveling the Mechanism of Photoinduced Charge Transfer in Carotenoid-Porphyrin-C60 Molecular Triad. The Journal of Physical Chemistry Letters. 6: 1231-7. PMID 26262978 DOI: 10.1021/Acs.Jpclett.5B00074  1
2015 Wilcox DE, Lee MH, Sykes ME, Niedringhaus A, Geva E, Dunietz BD, Shtein M, Ogilvie JP. Ultrafast Charge-Transfer Dynamics at the Boron Subphthalocyanine Chloride/C60 Heterojunction: Comparison between Experiment and Theory. The Journal of Physical Chemistry Letters. 6: 569-75. PMID 26261981 DOI: 10.1021/Jz502278K  1
2015 Lee MH, Geva E, Dunietz BD. The Effect of Interfacial Geometry on Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System. The Journal of Physical Chemistry. A. PMID 26237431 DOI: 10.1021/Acs.Jpca.5B06196  1
2015 Wilcox DE, Lee MH, Sykes ME, Niedringhaus A, Geva E, Dunietz BD, Shtein M, Ogilvie JP. Ultrafast charge-transfer dynamics at the boron subphthalocyanine chloride/C60 heterojunction: Comparison between experiment and theory Journal of Physical Chemistry Letters. 6: 569-575. DOI: 10.1021/jz502278k  1
2015 Manna AK, Balamurugan D, Cheung MS, Dunietz BD. Unraveling the mechanism of photoinduced charge transfer in carotenoid-porphyrin-C60 molecular triad Journal of Physical Chemistry Letters. 6: 1231-1237. DOI: 10.1021/acs.jpclett.5b00074  1
2014 Lee MH, Dunietz BD, Geva E. Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine-Fullerene Organic Photovoltaic System. The Journal of Physical Chemistry Letters. 5: 3810-6. PMID 26278752 DOI: 10.1021/Jz5017203  1
2014 Zheng Z, Manna AK, Hendrickson HP, Hammer M, Song C, Geva E, Dunietz BD. Molecular structure, spectroscopy, and photoinduced kinetics in trinuclear cyanide bridged complex in solution: a first-principles perspective. Journal of the American Chemical Society. 136: 16954-7. PMID 25424459 DOI: 10.1021/Ja507131Q  1
2014 Manna AK, Dunietz BD. Communication: Charge-transfer rate constants in zinc-porphyrin-porphyrin-derived dyads: a Fermi golden rule first-principles-based study. The Journal of Chemical Physics. 141: 121102. PMID 25273402 DOI: 10.1063/1.4896826  1
2014 Lee MH, Dunietz BD, Geva E. Donor-to-donor vs donor-to-acceptor interfacial charge transfer states in the phthalocyanine-fullerene organic photovoltaic system Journal of Physical Chemistry Letters. 5: 3810-3816. DOI: 10.1021/jz5017203  1
2014 Lee MH, Geva E, Dunietz BD. Calculation from first-principles of golden rule rate constants for photoinduced subphthalocyanine/fullerene interfacial charge transfer and recombination in organic photovoltaic cells Journal of Physical Chemistry C. 118: 9780-9789. DOI: 10.1021/Jp501199U  1
2014 Phillips H, Zheng Z, Geva E, Dunietz BD. Orbital gap predictions for rational design of organic photovoltaic materials Organic Electronics: Physics, Materials, Applications. 15: 1509-1520. DOI: 10.1016/J.Orgel.2014.03.040  1
2013 Zheng S, Geva E, Dunietz BD. 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. Journal of Chemical Theory and Computation. 9: 1125-31. PMID 26588755 DOI: 10.1021/Ct300700Q  1
2013 Lee MH, Dunietz BD. Active control of thermal transport in molecular spin valves Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.045421  1
2013 Balachandran J, Reddy P, Dunietz BD, Gavini V. End-Group influence on frontier molecular orbital reorganization and thermoelectric properties of molecular junctions Journal of Physical Chemistry Letters. 4: 3825-3833. DOI: 10.1021/Jz401678M  1
2013 Lee MH, Dunietz BD, Geva E. Calculation from first principles of intramolecular golden-rule rate constants for photo-induced electron transfer in molecular donor-acceptor systems Journal of Physical Chemistry C. 117: 23391-23401. DOI: 10.1021/Jp4081417  1
2013 Zheng S, Geva E, Dunietz BD. 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 Journal of Chemical Theory and Computation. 9: 1125-1131. DOI: 10.1021/ct300700q  1
2012 Phillips H, Geva E, Dunietz BD. Calculating Off-Site Excitations in Symmetric Donor-Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals. Journal of Chemical Theory and Computation. 8: 2661-8. PMID 26592111 DOI: 10.1021/Ct300318G  1
2012 Pal PP, Dunietz BD. On the suppression and significance of ghost transmission in electron transport modeling of single molecule junctions. The Journal of Chemical Physics. 137: 194104. PMID 23181291 DOI: 10.1063/1.4767344  1
2012 Zheng S, Phillips H, Geva E, Dunietz BD. Ab initio study of the emissive charge-transfer states of solvated chromophore-functionalized silsesquioxanes. Journal of the American Chemical Society. 134: 6944-7. PMID 22506687 DOI: 10.1021/Ja301442V  1
2012 Phillips H, Zheng S, Hyla A, Laine R, Goodson T, Geva E, Dunietz BD. Ab initio calculation of the electronic absorption of functionalized octahedral silsesquioxanes via time-dependent density functional theory with range-separated hybrid functionals. The Journal of Physical Chemistry. A. 116: 1137-45. PMID 22191709 DOI: 10.1021/Jp208316T  1
2012 Tan A, Balachandran J, Dunietz BD, Jang SY, Gavini V, Reddy P. Length dependence of frontier orbital alignment in aromatic molecular junctions Applied Physics Letters. 101. DOI: 10.1063/1.4769986  1
2012 Balachandran J, Reddy P, Dunietz BD, Gavini V. End-group-induced charge transfer in molecular junctions: Effect on electronic-structure and thermopower Journal of Physical Chemistry Letters. 3: 1962-1967. DOI: 10.1021/Jz300668C  1
2012 Phillips H, Geva E, Dunietz BD. Calculating off-site excitations in symmetric donor-acceptor systems via time-dependent density functional theory with range-separated density functionals Journal of Chemical Theory and Computation. 8: 2661-2668. DOI: 10.1021/ct300318g  1
2011 Tan A, Balachandran J, Sadat S, Gavini V, Dunietz BD, Jang SY, Reddy P. Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions. Journal of the American Chemical Society. 133: 8838-41. PMID 21563819 DOI: 10.1021/Ja202178K  1
2011 Phillips H, Prociuk A, Dunietz BD. Bias effects on the electronic spectrum of a molecular bridge. The Journal of Chemical Physics. 134: 054708. PMID 21303153 DOI: 10.1063/1.3531695  1
2011 Sergueev N, Shin S, Kaviany M, Dunietz B. Efficiency of thermoelectric energy conversion in biphenyl-dithiol junctions: Effect of electron-phonon interactions Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.195415  1
2010 Perrine TM, Dunietz BD. Contact geometry symmetry dependence of field effect gating in single-molecule transistors. Journal of the American Chemical Society. 132: 2914-8. PMID 20148552 DOI: 10.1021/Ja906234V  1
2010 Prociuk A, Dunietz BD. Photoinduced absolute negative current in a symmetric molecular electronic bridge Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.125449  1
2010 Ding B, Washington V, Dunietz BD. On the conditions for enhanced transport through molecular junctions based on metal centres ligated by pairs of pyridazino-derived ligands Molecular Physics. 108: 2591-2599. DOI: 10.1080/00268976.2010.514303  1
2009 Baiz CR, Ledford SJ, Kubarych KJ, Dunietz BD. Beyond 7-azaindole: conjugation effects on intermolecular double hydrogen-atom transfer reactions. The Journal of Physical Chemistry. A. 113: 4862-7. PMID 19331395 DOI: 10.1021/Jp8098472  1
2009 Wong M, Van Kuiken BE, Buda C, Dunietz BD. Multiadsorption and coadsorption of hydrogen on model conjugated systems Journal of Physical Chemistry C. 113: 12571-12579. DOI: 10.1021/Jp8106588  1
2008 Perrine TM, Berto T, Dunietz BD. Enhanced conductance via induced II-stacking interactions in cobalt(II) terpyridine bridged complexes. The Journal of Physical Chemistry. B. 112: 16070-5. PMID 19367875 DOI: 10.1021/Jp8075854  1
2008 Zhao Z, Dunietz BD. Ab initio study of charge transport of hydrogen functionalized palladium wires. The Journal of Chemical Physics. 129: 024702. PMID 18624547 DOI: 10.1063/1.2943644  1
2008 Geyer AM, Wiedner ES, Gary JB, Gdula RL, Kuhlmann NC, Johnson MJ, Dunietz BD, Kampf JW. Synthetic, mechanistic, and computational investigations of nitrile-alkyne cross-metathesis. Journal of the American Chemical Society. 130: 8984-99. PMID 18564843 DOI: 10.1021/Ja800020W  1
2008 Perrine TM, Smith RG, Marsh C, Dunietz BD. Gating of single molecule transistors: combining field-effect and chemical control. The Journal of Chemical Physics. 128: 154706. PMID 18433257 DOI: 10.1063/1.2897425  1
2008 Perrine TM, Dunietz BD. Conductance of a cobalt(II) terpyridine complex based molecular transistor: a computational analysis. The Journal of Physical Chemistry. A. 112: 2043-8. PMID 18044857 DOI: 10.1021/Jp076313Z  1
2008 Prociuk A, Dunietz BD. Modeling time-dependent current through electronic open channels using a mixed time-frequency solution to the electronic equations of motion Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.165112  1
2008 Gary JB, Buda C, Johnson MJA, Dunietz BD. Accessing metal-carbide chemistry. A computational analysis of thermodynamic considerations Organometallics. 27: 814-826. DOI: 10.1021/Om0702072  1
2008 Perrine TM, Berto T, Dunietz BD. Enhanced conductance via indueced π-stacking interactions in cobalt(II) terpyridine bridged complexes Journal of Physical Chemistry B. 112: 16070-16075. DOI: 10.1021/jp8075854  1
2008 Miguel W, Buda C, Dunietz BD. Hydrogen physisorption on the organic linker in metal organic frameworks: Ab initio computational study (Journal of Physical Chemistry B (2006) 110) Journal of Physical Chemistry B. 112: 1570. DOI: 10.1021/jp710703m  1
2007 Perrine TM, Dunietz BD. Carbonyl mediated conductance through metal bound peptides: a computational study. Nanotechnology. 18: 424003. PMID 21730436 DOI: 10.1088/0957-4484/18/42/424003  1
2007 Baiz CR, Dunietz BD. Theoretical studies of conjugation effects on excited state intramolecular hydrogen-atom transfer reactions in model systems. The Journal of Physical Chemistry. A. 111: 10139-43. PMID 17880051 DOI: 10.1021/Jp074290I  1
2007 Perrine TM, Dunietz BD. Single-molecule field-effect transistors: A computational study of the effects of contact geometry and gating-field orientation on conductance- switching properties Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.195319  1
2007 Das M, Dunietz BD. Electron transport through heterogeneous intermolecular tunnel junctions Journal of Physical Chemistry C. 111: 1535-1540. DOI: 10.1021/Jp065640O  1
2007 Kendler S, Lambertus GR, Dunietz BD, Coy SL, Nazarov EG, Miller RA, Sacks RD. Fragmentation pathways and mechanisms of aromatic compounds in atmospheric pressure studied by GC-DMS and DMS-MS International Journal of Mass Spectrometry. 263: 137-147. DOI: 10.1016/J.Ijms.2007.01.011  1
2006 Prociuk A, Van Kuiken B, Dunietz BD. Benchmarking the performance of density functional theory based Green's function formalism utilizing different self-energy models in calculating electronic transmission through molecular systems. The Journal of Chemical Physics. 125: 204717. PMID 17144733 DOI: 10.1063/1.2397676  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Dunietz BD, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  1
2006 Wong M, Buda C, Dunietz BD. Hydrogen physisorption on the organic linker in metal organic frameworks: ab initio computational study. The Journal of Physical Chemistry. B. 110: 10479-84. PMID 16722757 DOI: 10.1021/Jp061249R  1
2006 Chen Y, Prociuk A, Perrine T, Dunietz BD. Spin-dependent electronic transport through a porphyrin ring ligating an Fe(II) atom: An ab initio study Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.245320  1
2006 Buda C, Caskey SR, Johnson MJA, Dunietz BD. Metathesis-enabled formation of a terminal ruthenium carbide complex: A computational study Organometallics. 25: 4756-4762. DOI: 10.1021/Om0603060  1
2006 Buda C, Dunietz BD. Hydrogen physisorption on the organic linker in metal organic frameworks: An ab initio computational study Acs National Meeting Book of Abstracts. 232.  1
2006 Buda C, Dunietz BD. Computational investigations of sequential hydrogen loading on several organic linkers within metal organic frameworks Acs National Meeting Book of Abstracts. 232.  1
2004 Ugalde JM, Dunietz B, Dreuw A, Head-Gordon M, Boyd RJ. The spin dependence of the spatial size of Fe(II) and of the structure of Fe(II)-porphyrins Journal of Physical Chemistry A. 108: 4653-4657. DOI: 10.1021/Jp0489119  1
2004 Dunietz BD, Markovic NM, Ross PN, Head-Gordon M. Initiation of electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by Ab initio electronic structure calculations Journal of Physical Chemistry B. 108: 9888-9892. DOI: 10.1021/Jp037951U  1
2003 Dunietz BD, Dreuw A, Head-Gordon M. Initial steps of the photodissociation of the CO ligated heme group Journal of Physical Chemistry B. 107: 5623-5629. DOI: 10.1021/Jp0226376  1
2003 Dunietz BD, Head-Gordon M. Manifestations of Symmetry Breaking in Self-consistent Field Electronic Structure Calculations Journal of Physical Chemistry A. 107: 9160-9167. DOI: 10.1021/Jp0224665  1
2003 Saravanan C, Dunietz BD, Markovic NM, Somorjai GA, Ross PN, Head-Gordon M. Electro-oxidation of CO on Pt-based electrodes simulated by electronic structure calculations Journal of Electroanalytical Chemistry. 554: 459-465. DOI: 10.1016/S0022-0728(03)00414-5  1
2002 Dreuw A, Dunietz BD, Head-Gordon M. Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. Journal of the American Chemical Society. 124: 12070-1. PMID 12371827 DOI: 10.1021/Ja026916I  1
2001 Gherman BF, Dunietz BD, Whittington DA, Lippard SJ, Friesner RA. Activation of the C-H bond of methane by intermediate Q of methane monooxygenase: a theoretical study. Journal of the American Chemical Society. 123: 3836-7. PMID 11457123 DOI: 10.1021/Ja0055108  1
2001 Friesner RA, Dunietz BD. Large-scale ab initio quantum chemical calculations on biological systems. Accounts of Chemical Research. 34: 351-8. PMID 11352713 DOI: 10.1021/Ar980111R  1
2001 Dunietz BD, Friesner RA. Application and development of multiconfigurational localized perturbation theory Journal of Chemical Physics. 115: 11052-11067. DOI: 10.1063/1.1418442  1
2000 Dunietz BD, Beachy MD, Cao Y, Whittington DA, Lippard SJ, Friesner RA. Large scale ab initio quantum chemical calculation of the intermediates in the soluble methane monooxygenase catalytic cycle Journal of the American Chemical Society. 122: 2828-2839. DOI: 10.1021/Ja9920967  1
1999 Dunietz BD, Murphy RB, Friesner RA. Calculation of atomization energies by a multiconfigurational localized perturbation theory - Application for closed shell cases Journal of Chemical Physics. 110: 1921-1930. DOI: 10.1063/1.477859  1
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