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Edoardo Apra
Computational Scientist

Edoardo Aprà is a computational scientist with the Computing, Analytics, and Modeling science area. For more than 30 years, he has been active in the field of computational chemistry. He is a co-author of the electronic structure package within NWChem.

 

Research Interests

  • Development of methods and algorithms in electronic structure theory  
  • Applications of electronic structure methods to problems in catalysis, interfacial science, structural properties of molecules and materials 
  • Implementation of high performance computational algorithms as part of the software development of computational chemistry packages 

Education

  • PhD in Physical Chemistry, University of Turin, 1993 

  • MS in Chemistry, University of Turin, 1989 

Awards and Recognition

R&D 100 Award in the Software category for the development of The Molecular Science Software Suite (1999) 

Publications

2020 

Aprà, E., A. Bhattarai, E. Baxter, S. Wang, G. E. Johnson, N. Govind, and P. Z. El-Khoury. 2020. "Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations." Applied Spectroscopy. https://doi.org/10.1177/0003702820923392.   

Aprà, E., E. J. Bylaska, W. A. De Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. Van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning, Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin Del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-De-La-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison. 2020. "NWChem: Past, present, and future." Journal of Chemical Physics 152 (18). https://doi.org/10.1063/5.0004997.   

El-Khoury, P. Z., and E. Aprà. 2020. "Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering." Journal of Physical Chemistry C 124 (31): 17211-17217. https://doi.org/10.1021/acs.jpcc.0c04263.   

Jestilä, J. S., J. K. Denton, E. H. Perez, T. Khuu, E. Aprà, S. S. Xantheas, M. A. Johnson, and E. Uggerud. 2020. "Characterization of the alkali metal oxalates (MC2O4-) and their formation by CO2 reduction: Via the alkali metal carbonites (MCO2-)." Physical Chemistry Chemical Physics 22 (14): 7460-7473. https://doi.org/10.1039/d0cp00547a.   

Mayer, M., M. Rohdenburg, V. Van Lessen, M. C. Nierstenhöfer, E. Aprà, S. Grabowsky, K. R. Asmis, C. Jenne, and J. Warneke. 2020. "First steps towards a stable neon compound: Observation and bonding analysis of [B12(CN)11Ne]." Chemical Communications 56 (33): 4591-4594. https://doi.org/10.1039/d0cc01423k.   

Rohdenburg, M., Z. Yang, P. Su, E. Bernhardt, Q. Yuan, E. Apra, S. Grabowsky, J. Laskin, C. Jenne, X. B. Wang, and J. Warneke. 2020. "Properties of gaseous: Closo-[B6X6]2-dianions (X = Cl, Br, I)." Physical Chemistry Chemical Physics 22 (31): 17713-17724. https://doi.org/10.1039/d0cp02581j.   

Warneke, J., M. Mayer, M. Rohdenburg, X. Ma, J. K. Y. Liu, M. Grellmann, S. Debnath, V. A. Azov, E. Apra, R. P. Young, C. Jenne, G. E. Johnson, H. I. Kenttäma, K. R. Asmis, and J. Laskin. 2020. "Direct functionalization of C-H bonds by electrophilic anions." Proceedings of the National Academy of Sciences of the United States of America 117 (38): 23374-23379. https://doi.org/10.1073/pnas.2004432117.   

2019 

Aprà, E., A. Bhattarai, and P. Z. El-Khoury. 2019. "Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering." Journal of Physical Chemistry A 123 (32): 7142-7147. https://doi.org/10.1021/acs.jpca.9b06182.   

Aprà, E., J. Warneke, S. S. Xantheas, and X. B. Wang. 2019. "A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-." Journal of Chemical Physics 150 (16). https://doi.org/10.1063/1.5089510.   

Li, R. Z., Q. Yuan, Z. Yang, E. Aprà, Z. Li, V. A. Azov, K. Kirakci, J. Warneke, and X. B. Wang. 2019. "Photoelectron spectroscopy of [Mo6X14]2- dianions (X = Cl-I)." Journal of Chemical Physics 151 (19). https://doi.org/10.1063/1.5130185.   

Mayer, M., V. Van Lessen, M. Rohdenburg, G. L. Hou, Z. Yang, R. M. Exner, E. Aprà, V. A. Azov, S. Grabowsky, S. S. Xantheas, K. R. Asmis, X. B. Wang, C. Jenne, and J. Warneke. 2019. "Rational design of an argon-binding superelectrophilic anion." Proceedings of the National Academy of Sciences of the United States of America 116 (17): 8167-8172. https://doi.org/10.1073/pnas.1820812116.   

Warneke, J., S. Z. Konieczka, G. L. Hou, E. Aprà, C. Kerpen, F. Keppner, T. C. Schäfer, M. Deckert, Z. Yang, E. J. Bylaska, G. E. Johnson, J. Laskin, S. S. Xantheas, X. B. Wang, and M. Finze. 2019. "Properties of perhalogenated {: Closo -B10} and { closo -B11} multiply charged anions and a critical comparison with { closo -B12} in the gas and the condensed phase." Physical Chemistry Chemical Physics 21 (11): 5903-5915. https://doi.org/10.1039/c8cp05313h.   

Warneke, J., M. Rohdenburg, J. K. Y. Liu, E. Johnson, X. Ma, R. Kumar, P. Su, E. Aprà, X. B. Wang, C. Jenne, M. Finze, H. I. Kenttämaa, and J. Laskin. 2019. "Gas phase fragmentation of adducts between dioxygen and closo-borate radical anions." International Journal of Mass Spectrometry 436: 71-78. https://doi.org/10.1016/j.ijms.2018.11.005.   

2018 

Aprà, E., A. Bhattarai, K. T. Crampton, E. J. Bylaska, N. Govind, W. P. Hess, and P. Z. El-Khoury. 2018. "Time Domain Simulations of Single Molecule Raman Scattering." Journal of Physical Chemistry A 122 (37): 7437-7442. https://doi.org/10.1021/acs.jpca.8b05912.   

Chang, L., O. Baseggio, L. Sementa, D. Cheng, G. Fronzoni, D. Toffoli, E. Aprà, M. Stener, and A. Fortunelli. 2018. "Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems." Journal of Chemical Theory and Computation 14 (7): 3703-3714. https://doi.org/10.1021/acs.jctc.8b00250.   

Luque-Ceballos, J. C., L. Sementa, E. Aprà, A. Fortunelli, and A. Posada-Amarillas. 2018. "TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support." Journal of Physical Chemistry C 122 (40): 23143-23152. https://doi.org/10.1021/acs.jpcc.8b06397.   

Warneke, J., M. E. McBriarty, S. L. Riechers, S. China, M. H. Engelhard, E. Aprà, R. P. Young, N. M. Washton, C. Jenne, G. E. Johnson, and J. Laskin. 2018. "Self-organizing layers from complex molecular anions." Nature Communications 9 (1). https://doi.org/10.1038/s41467-018-04228-2.   

2017 

Agrachev, M., S. Antonello, T. Dainese, M. Ruzzi, A. Zoleo, E. Aprà, N. Govind, A. Fortunelli, L. Sementa, and F. Maran. 2017. "Magnetic Ordering in Gold Nanoclusters." ACS Omega 2 (6): 2607-2617. https://doi.org/10.1021/acsomega.7b00472.   

Bylaska, E. J., E. Aprà, K. Kowalski, M. Jacquelin, W. A. De Jong, A. Vishnu, B. Palmer, J. Daily, T. P. Straatsma, J. R. Hammond, and M. Klemm. 2017. "Transitioning NWChem to the next generation of manycore machines." In Exascale Scientific Applications: Scalability and Performance Portability, 165-186.  

Fischer, S. A., E. Aprà, N. Govind, W. P. Hess, and P. Z. El-Khoury. 2017. "Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations." Journal of Physical Chemistry A 121 (6): 1344-1350. https://doi.org/10.1021/acs.jpca.6b12156.   

Peng, B., N. Govind, E. Aprà, M. Klemm, J. R. Hammond, and K. Kowalski. 2017. "Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes." Journal of Physical Chemistry A 121 (6): 1328-1335. https://doi.org/10.1021/acs.jpca.6b10874.   

Rambukwella, M., S. Burrage, M. Neubrander, O. Baseggio, E. Aprà, M. Stener, A. Fortunelli, and A. Dass. 2017. "Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands." Journal of Physical Chemistry Letters 8 (7): 1530-1537. https://doi.org/10.1021/acs.jpclett.7b00193.   

Sementa, L., G. Barcaro, O. Baseggio, M. De Vetta, A. Dass, E. Aprà, M. Stener, and A. Fortunelli. 2017. "Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18." Journal of Physical Chemistry C 121 (20): 10832-10842. https://doi.org/10.1021/acs.jpcc.6b12029.   

Warneke, J., G. L. Hou, E. Aprà, C. Jenne, Z. Yang, Z. Qin, K. Kowalski, X. B. Wang, and S. S. Xantheas. 2017. "Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study." Journal of the American Chemical Society 139 (41): 14749-14756. https://doi.org/10.1021/jacs.7b08598.   

Yu, C., W. Harbich, L. Sementa, L. Ghiringhelli, E. Aprá, M. Stener, A. Fortunelli, and H. Brune. 2017. "Erratum: "Intense fluorescence of Au 20 " [J. Chem. Phys. 147, 074301 (2017)." The Journal of chemical physics 147 (9): 099901. https://doi.org/10.1063/1.5001985.   

---. 2017. "Intense fluorescence of Au20." Journal of Chemical Physics 147 (7). https://doi.org/10.1063/1.4996687.   

2016 

Aprà, E., and K. Kowalski. 2016. "Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture." Journal of Chemical Theory and Computation 12 (3): 1129-1138. https://doi.org/10.1021/acs.jctc.5b00957.   

Dass, A., T. Jones, M. Rambukwella, D. Crasto, K. J. Gagnon, L. Sementa, M. De Vetta, O. Baseggio, E. Aprà, M. Stener, and A. Fortunelli. 2016. "Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18." Journal of Physical Chemistry C 120 (11): 6256-6261. https://doi.org/10.1021/acs.jpcc.6b00062.   

El-Khoury, P. Z., P. Abellan, R. L. Chantry, Y. Gong, A. G. Joly, I. V. Novikova, J. E. Evans, E. Aprà, D. Hu, Q. M. Ramasse, and W. P. Hess. 2016. "The information content in single-molecule Raman nanoscopy." Advances in Physics: X 1 (1): 35-54. https://doi.org/10.1080/23746149.2016.1140010.   

Fang, Z., J. Both, S. Li, S. Yue, E. Aprà, M. Keçeli, A. F. Wagner, and D. A. Dixon. 2016. "Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory." Journal of Chemical Theory and Computation 12 (8): 3689-3710. https://doi.org/10.1021/acs.jctc.6b00464.   

Hu, H. S., Y. F. Zhao, J. R. Hammond, E. J. Bylaska, E. Aprà, H. J. J. Van Dam, J. Li, N. Govind, and K. Kowalski. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644: 235-242. https://doi.org/10.1016/j.cplett.2015.11.049.   

Ma, W., K. Bhaskaran-Nair, O. Villa, E. Aprà, A. Tumeo, S. Krishnamoorthy, and K. Kowalski. 2016. "Perturbative Coupled-Cluster Methods on Graphics Processing Units: Single- and Multi-Reference Formulations." In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, 301-326.  

Ueltschi, T. W., S. A. Fischer, E. Aprà, A. N. Tarnovsky, N. Govind, P. Z. El-Khoury, and W. P. Hess. 2016. "Time-Domain Simulations of Transient Species in Experimentally Relevant Environments." Journal of Physical Chemistry A 120 (4): 556-561. https://doi.org/10.1021/acs.jpca.5b11710.   

---. 2016. "A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra." Journal of Chemical Theory and Computation 12 (8): 4004-4014. https://doi.org/10.1021/acs.jctc.6b00668.   

2015 

Nimmala, P. R., S. Theivendran, G. Barcaro, L. Sementa, C. Kumara, V. R. Jupally, E. Apra, M. Stener, A. Fortunelli, and A. Dass. 2015. "Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh- t Bu)52 Nanomolecules: Theoretical and experimental study." Journal of Physical Chemistry Letters 6 (11): 2134-2139. https://doi.org/10.1021/acs.jpclett.5b00780.