Physical Sciences Staff information

PNNL Publications

2024

• Richardson J., H. Kim, J.J. Kas, X. You, A. Andersen, B. Ginovska, and A. Bhattacharjee, et al. 2024. "X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction." The Journal of Chemical Physics 160, no. 4:Art. No. 044114. PNNL-SA-186606. doi:10.1063/5.0183603

2023

• Ginovska B., O.Y. Gutierrez-Tinoco, A.J. Karkamkar, M. Lee, J.A. Lercher, Y. Liu, and S. Raugei, et al. 2023. "Bioinspired catalyst design principles: Progress in emulating properties of enzymes in synthetic catalysts." ACS Catalysis 13, no. 18:11883-11901. PNNL-SA-181497. doi:10.1021/acscatal.3c00320
• Taylor S.D., J. Tao, Y. Shin, G.W. Buchko, A. Dohnalkova, J.R. Grimm, and B.J. Tarasevich, et al. 2023. "Resolving protein-mineral interfacial interactions during in vitro mineralization by atom probe tomography." Materials Today Advances 18. PNNL-SA-174054. doi:10.1016/j.mtadv.2023.100378

2022

• Laureanti J.A., G.W. Buchko, M.T. Oostrom, B. Ginovska, and W.J. Shaw. 2022. Understanding Proton Movement in [Fe-Fe] Hydrogenases. PNNL-33326. Richland, WA: Pacific Northwest National Laboratory. Understanding Proton Movement in [Fe-Fe] Hydrogenases
• Nayyar I.H., B. Ginovska, M.E. Bowden, G.M. Edvenson, B.L. Tran, and S. Autrey. 2022. "Analysis of intermediates and products from the dehydrogenation of Mg(BH4)2." Journal of Physical Chemistry A 126, no. 3:444-452. PNNL-SA-168448. doi:10.1021/acs.jpca.1c09690

2021

• Fantuzzi F., M.A. Nascimento, B. Ginovska, R.M. Bullock, and S. Raugei. 2021. "Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study." Dalton Transactions 50, no. 3:840-849. PNNL-SA-146919. doi:10.1039/D0DT03411H
• Huang Q., M. Tokmina-Lukaszewska, L.E. Johnson, H. Kallas, B. Ginovska, L.C. Seefeldt, and B.P. Bothner, et al. 2021. "Mechanical Coupling in the Nitrogenase Complex." PLoS Computational Biology 17, no. 3:e1008719. PNNL-SA-154305. doi:10.1371/journal.pcbi.1008719

2020

• Artz J.H., O. Zadvornyy, D.W. Mulder, S.M. Keable, A.E. Cohen, M.W. Ratzloff, and S. Williams, et al. 2020. "Tuning catalytic bias of hydrogen gas producing hydrogenases." Journal of the American Chemical Society 142, no. 3:1227-1235. PNNL-SA-140081. doi:10.1021/jacs.9b08756
• Bowden M.E., B. Ginovska, M.O. Jones, A.J. Karkamkar, A.J. Ramirez-Cuesta, L.L. Daemen, and G.K. Schenter, et al. 2020. "Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair." Inorganic Chemistry 59, no. 20:15295-15301. PNNL-SA-154933. doi:10.1021/acs.inorgchem.0c02290
• Dimitrievska M., M.M. Chong, M.E. Bowden, H. Wu, W. Zhou, I.H. Nayyar, and B. Ginovska, et al. 2020. "Structural and reorientational dynamics of tetrahydroborate (BH4 -) and tetrahydrofuran (THF) in a Mg(BH4)2·3THF adduct: neutron-scattering characterization." Physical Chemistry Chemical Physics 22, no. 1:368-378. PNNL-SA-141423. doi:10.1039/C9CP03311D
• Laureanti J.A., B. Ginovska, G.W. Buchko, G.K. Schenter, M.A. Hebert, O. Zadvornyy, and J. Peters, et al. 2020. "A Positive Charge in the Outer Coordination Sphere of an Artificial Enzyme Increases CO2 Hydrogenation." Organometallics 39, no. 9:1532-1544. PNNL-SA-149994. doi:10.1021/acs.organomet.9b00843
• Laureanti J.A., J.M. Brandi-Lozano, E.C. Offor, D.W. Engel, R.J. Rallo Moya, B. Ginovska, and X. Martinez, et al. 2020. "Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS." Protein Science 29, no. 1:237-246. PNNL-SA-146891. doi:10.1002/pro.3773
• Nayyar I.H., B. Ginovska, A.J. Karkamkar, T. Gennett, and S. Autrey. 2020. "Physi-sorption of H2 on pure and boron-doped graphene monolayers: A dispersion-corrected DFT study." C: Journal of Carbon Research 6, no. 1:Article No. 15. PNNL-SA-147004. doi:10.3390/c6010015

2019

• Johnson L.E., B. Ginovska, A.W. Fenton, and S. Raugei. 2019. "Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase Example." Biophysical Journal 116, no. 9:1598-1608. PNNL-SA-140742. doi:10.1016/j.bpj.2019.03.026

2018

• Jayasinha Arachchige R.M., S.D. Burton, J. Lu, B. Ginovska, L.K. Harding, M.E. Taylor, and J. Tao, et al. 2018. "Solid-State NMR Identification of Intermolecular Interactions in Amelogenin Bound to Hydroxyapatite." Biophysical Journal 115, no. 9:1666-1672. PNNL-SA-131727. doi:10.1016/j.bpj.2018.08.027

2016

• Cardenas A.J., B. Ginovska-Pangovska, N. Kumar, J. Hou, S. Raugei, M.L. Helm, and A.M. Appel, et al. 2016. "Controlling Proton Delivery with Catalyst Structural Dynamics." Angewandte Chemie International Edition 55, no. 43:13509-13513. PNNL-SA-115082. doi:10.1002/anie.201607460
• Cornish A.J., B. Ginovska-Pangovska, A. Thelen, J.C. Da Silva, T.A. Soares, S. Raugei, and M. Dupuis, et al. 2016. "Single Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-hydrogenase." Biochemistry 55, no. 22:3165-3173. PNNL-SA-111944. doi:10.1021/acs.biochem.5b01044
• Dutta A., B. Ginovska-Pangovska, S. Raugei, J.A. Roberts, and W.J. Shaw. 2016. "Optimizing Conditions for Utilization of an H2 Oxidation Catalyst with Outer Coordination Sphere Functionalities." Dalton Transactions 45, no. 24:9786-9793. PNNL-SA-107665. doi:10.1039/C6DT00280C
• Ginovska-Pangovska B., S. Raugei, and W.J. Shaw. 2016. "Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics." In Methods in Enzymology: Computational Approaches for Studying Enzyme Mechanism Part B, edited by GA Voth. 73-101. Cambridge, Massachusetts:Academic Press. PNNL-SA-114509. doi:10.1016/bs.mie.2016.05.044
• Priyadarshani N., A. Dutta, B. Ginovska-Pangovska, G.W. Buchko, M.J. O'Hagan, S. Raugei, and W.J. Shaw. 2016. "Achieving Reversible H2/H+ Interconversion at Room Temperature with Enzyme-Inspired Molecular Complexes: A Mechanistic Study." ACS Catalysis 6, no. 9:6037-6049. PNNL-SA-115312. doi:10.1021/acscatal.6b01433
• Reback M.L., B. Ginovska-Pangovska, G.W. Buchko, A. Dutta, N. Priyadarshani, B.L. Kier, and M.L. Helm, et al. 2016. "Investigating the role of chain and linker length on the catalytic activity of an H2 production catalyst containing a b-hairpin peptide." Journal of Coordination Chemistry 69, no. 11-13:1730-1747. PNNL-SA-116292. doi:10.1080/00958972.2016.1188924
• Shin Y., W. Liu, B. Schwenzer, S. Manandhar, D.G. Chase-Woods, M.H. Engelhard, and R. Devanathan, et al. 2016. "Graphene oxide membranes with high permeability and selectivity for dehumidification of air." Carbon 106. PNNL-SA-112915. doi:10.1016/j.carbon.2016.05.023
• Wongnate T., D. Sliwa, B. Ginovska-Pangovska, D.M. Smith, M.W. Wolf, N. Lehnert, and S. Raugei. 2016. "The Radical Mechanism of Biological Methane Synthesis by Methyl-Coenzyme M Reductase." Science 352, no. 6288:953-958. PNNL-SA-114957. doi:10.1126/science.aaf0616

2015

• Ginovska-Pangovska B., T. Autrey, K.K. Parab, M.E. Bowden, R.G. Potter, and D.M. Camaioni. 2015. "Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine-BCl3: Synthesis, Characterization, and Mechanism." Chemistry - A European Journal 21, no. 4:15713-15719. PNNL-SA-105055. doi:10.1002/chem.201501899
• Ginovska-Pangovska B., T. Autrey, K.K. Parab, M.E. Bowden, R.G. Potter, and D.M. Camaioni. 2015. "Heterolysis of H2 Across a Classical Lewis Pair, 2,6-Lutidine·BCl3: Synthesis, Characterization and Mechanism." Chemistry - A European Journal 21, no. 44:15713-15719. PNNL-SA-109925. doi:10.1002/chem.201501899
• Priyadarshani N., B. Ginovska-Pangovska, J.T. Bays, J.C. Linehan, and W.J. Shaw. 2015. "Photoswitching a Molecular Catalyst to Regulate CO2 Hydrogenation." Dalton Transactions 44, no. 33:14854-14864. PNNL-SA-109951. doi:10.1039/c5dt01649e

2014

• Ginovska-Pangovska B., A. Dutta, M.L. Reback, J.C. Linehan, and W.J. Shaw. 2014. "Beyond the Active Site: The Impact of the Outer Coordination Sphere on Electrocatalysts for Hydrogen Production and Oxidation." Accounts of Chemical Research 47, no. 8:2621-2630. PNNL-SA-102313. doi:10.1021/ar5001742
• Ginovska-Pangovska B., M. Ho, J.C. Linehan, Y. Cheng, M. Dupuis, S. Raugei, and W.J. Shaw. 2014. "Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase." Biochimica et Biophysica Acta--Bioenergetics 1837, no. 1:131-138. PNNL-SA-94298. doi:10.1016/j.bbabio.2013.08.004
• Reback M.L., G.W. Buchko, B.L. Kier, B. Ginovska-Pangovska, Y. Xiong, S. Lense, and J. Hou, et al. 2014. "Enzyme Design From the Bottom Up: An Active Nickel Electrocatalyst with a Structured Peptide Outer Coordination Sphere." Chemistry - A European Journal 20, no. 6:1510-1514. PNNL-SA-96857. doi:10.1002/chem.201303976

2013

• Dang L.X., X. Sun, B. Ginovska-Pangovska, H.V. Annapureddy, and T.B. Truong. 2013. "Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations." Faraday Discussions 160, no. 0:151-160. PNNL-SA-87569. doi:10.1039/c2fd20093g
• Reback M.L., B. Ginovska-Pangovska, M. Ho, A. Jain, T.C. Squier, S. Raugei, and J.A. Roberts, et al. 2013. "The Role of a Dipeptide Outer-Coordination Sphere on H2 -Production Catalysts: Influence on Catalytic Rates and Electron Transfer." Chemistry - A European Journal 19, no. 6:1928-1941. PNNL-SA-89749. doi:10.1002/chem.201202849

2012

• Camaioni D.M., B. Ginovska-Pangovska, G.K. Schenter, S.M. Kathmann, and T. Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl)." Journal of Physical Chemistry A 116, no. 26:7228-7237. PNNL-SA-85092. doi:10.1021/jp3039829
• Dang L.X., B.T. Truong, and B. Ginovska-Pangovska. 2012. "Note: Interionic Potentials of Mean Force for Ca2+-Cl- in Polarizable Water." Journal of Chemical Physics 136, no. 12:Article No. 126101. PNNL-SA-85258. doi:10.1063/1.3697840
• Jain A., G.W. Buchko, M.L. Reback, M.J. O'Hagan, B. Ginovska-Pangovska, J.C. Linehan, and W.J. Shaw. 2012. "Active Hydrogenation Catalyst with a Structured, Peptide-Based Outer-Coordination Sphere." ACS Catalysis 2, no. 10:2114-2118. PNNL-SA-88862. doi:10.1021/cs3004177
• Kangas L.J., T.O. Metz, G. Isaac, B.T. Schrom, B. Ginovska-Pangovska, L. Wang, and L. Tan, et al. 2012. "In Silico Identification Software (ISIS): A Machine Learning Approach to Tandem Mass Spectral Identification of Lipids." Bioinformatics 28, no. 13:1705-1713. PNNL-SA-85694. doi:10.1093/bioinformatics/bts194
• Raugei S., S. Chen, M. Ho, B. Ginovska-Pangovska, R.J. Rousseau, M. Dupuis, and D.L. DuBois, et al. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18, no. 21:6493-6506. PNNL-SA-83517. doi:10.1002/chem.201103346

2011

• Ginovska-Pangovska B., D.M. Camaioni, and M. Dupuis. 2011. "About the Barriers to Reaction of CCl4 with HFeOH and FeCl2." Journal of Physical Chemistry A 115, no. 31:8713-8720. PNNL-SA-71746. doi:10.1021/jp2019928
• Schrom B.T., L.J. Kangas, B. Ginovska, T.O. Metz, and J.H. Miller. 2011. "Charge Prediction of Lipid Fragments in Mass Spectrometry." In 10th International Conference on Machine Learning and Applications and Workshops (ICMLA 2011), December 18-21, 2011, Honolulu, Hawaii, 2, 186-188. Piscataway, New Jersey:IEEE. PNNL-SA-79072. doi:10.1109/ICMLA.2011.45

2009

• Camaioni D.M., B. Ginovska, and M. Dupuis. 2009. "Modeling the Reaction of Fe Atoms with CCl4." Journal of Physical Chemistry C 113, no. 5:1830-1836. PNNL-SA-61537.

2008

• Ginovska B., D.M. Camaioni, and M. Dupuis. 2008. "The H2O2+OH ? HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation." Journal of Chemical Physics 129, no. 1:Article Number: 014506. PNNL-SA-60053.
• Ginovska B., D.M. Camaioni, M. Dupuis, C.A. Schwerdtfeger, and Q. Gilcrease. 2008. "Charge-Dependent Cavity Radii for an Accurate Dielectric Continuum Model of Solvation with Emphasis on Ions: Aqueous Solutes with Oxo, Hydroxo, Amino, Methyl, Chloro, Bromo and Fluoro Functionalities." Journal of Physical Chemistry A 112, no. 42:10604-10613. PNNL-SA-61154. doi:10.1021/jp804092v

2007

• Ginovska B., D.M. Camaioni, and M. Dupuis. 2007. "Reaction Pathways and Excited States in H2O2+OH ? HO2+H2O : A New ab initio Investigation." Journal of Chemical Physics 127, no. 8:084309, 1-9. PNNL-SA-54685. doi:10.1063/1.2755765