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E. Aprá · SciRah

Researcher profile · Semantic Scholar

E. Aprá

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E. Aprá — researcher profile on SciRah

h-index: 38
Works: 128
Citations: 9,451

Most-cited papers

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E. Bylaska, N. Govind, K. Kowalski +7 more
2010Computer Physics Communications4,442 citations
Semantic Scholar
Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit
J. Nieplocha, B. Palmer, V. Tipparaju, Manojkumar Krishnan +2 more
2006The international journal of high performance computing applications344 citations
Semantic Scholar
High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials.
G. Fanourgakis, E. Aprá, S. Xantheas
2004Journal of Chemical Physics171 citations
Semantic Scholar
Computational approaches to the chemical conversion of carbon dioxide.
D. Cheng, F. Negreiros, E. Aprá, A. Fortunelli
2013ChemSusChem164 citations Open access
Semantic Scholar
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
S. Yoo, E. Aprá, Xiao C. Zeng, S. Xantheas
2010160 citations
Semantic Scholar
Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory.
E. Miliordos, E. Aprá, S. Xantheas
2013Journal of Chemical Physics123 citations
Semantic Scholar
The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results.
S. Xantheas, E. Aprá
2004Journal of Chemical Physics111 citations
Semantic Scholar
Density-functional global optimization of gold nanoclusters
E. Aprá, R. Ferrando, A. Fortunelli
2006102 citations
Semantic Scholar
Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.
W. A. de Jong, E. Aprá, T. Windus, J. Nichols +3 more
2005Journal of Physical Chemistry A97 citations
Semantic Scholar
An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.
Á. Vázquez-Mayagoitia, C. Sherrill, E. Aprá, B. Sumpter
2010Journal of Chemical Theory and Computation87 citations
Semantic Scholar
Benchmark theoretical study of the π-π binding energy in the benzene dimer.
E. Miliordos, E. Aprá, S. Xantheas
2014Journal of Physical Chemistry A85 citations
Semantic Scholar
High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks.
G. Fanourgakis, E. Aprá, W. A. de Jong, S. Xantheas
2005Journal of Chemical Physics79 citations
Semantic Scholar
Magnetic Ordering in Gold Nanoclusters
Mikhail Agrachev, S. Antonello, T. Dainese, M. Ruzzi +6 more
2017ACS Omega71 citations Open access
Semantic Scholar
Lowest-energy structures of water clusters (H2O)11 and (H2O)13.
S. Bulusu, S. Yoo, E. Aprá, S. Xantheas +1 more
2006Journal of Physical Chemistry A71 citations
Semantic Scholar
Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
A. Dass, Tanya C. Jones, Milan Rambukwella, D. Crasto +7 more
201667 citations Open access
Semantic Scholar
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.
Jonas Warneke, Gao-Lei Hou, E. Aprá, Carsten Jenne +5 more
2017Journal of the American Chemical Society60 citations
Semantic Scholar
Rational design of an argon-binding superelectrophilic anion
M. Mayer, Valentin van Lessen, Markus Rohdenburg, Gao-Lei Hou +10 more
2019Proceedings of the National Academy of Sciences of the United States of America59 citations Open access
Semantic Scholar
Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study.
Praneeth Reddy Nimmala, Shevanuja Theivendran, G. Barcaro, L. Sementa +6 more
2015Journal of Physical Chemistry Letters57 citations Open access
Semantic Scholar
Liquid water: obtaining the right answer for the right reasons
E. Aprá, Alistair P. Rendell, R. Harrison, V. Tipparaju +2 more
2009Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis56 citations
Semantic Scholar
Lignin with controlled structural properties by N-heterocycle-based deep eutectic solvent extraction
Kuan-Ting Lin, Chenxi Wang, Mond F. Guo, E. Aprá +3 more
2023Proceedings of the National Academy of Sciences of the United States of America55 citations Open access
Semantic Scholar
CO Oxidation by Subnanometer AgxAu3–x Supported Clusters via Density Functional Theory Simulations
F. Negreiros, L. Sementa, G. Barcaro, Š. Vajda +2 more
201254 citations
Semantic Scholar
A first-principles theoretical approach to heterogeneous nanocatalysis.
F. Negreiros, E. Aprá, G. Barcaro, L. Sementa +2 more
2012Nanoscale50 citations
Semantic Scholar
Self-organizing layers from complex molecular anions
Jonas Warneke, M. McBriarty, Shawn L. Riechers, S. China +7 more
2018Nature Communications43 citations Open access
Semantic Scholar
Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures.
V. M. Anisimov, G. Bauer, Kalyana Chadalavada, Ryan M. Olson +4 more
2014Journal of Chemical Theory and Computation43 citations
Semantic Scholar
Structure of Ag clusters Grown on Fs-Defect Sites of an MgO(1 0 0) surface.
G. Barcaro, E. Aprá, A. Fortunelli
2007Chemistry43 citations
Semantic Scholar
Scalable Molecular GW Calculations: Valence and Core Spectra.
Daniel Mejía-Rodríguez, Alexander Kunitsa, E. Aprá, N. Govind
2021Journal of Chemical Theory and Computation39 citations Open access
Semantic Scholar
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.
Kiran Bhaskaran-Nair, Wen-Jing Ma, S. Krishnamoorthy, O. Villa +3 more
2013Journal of Chemical Theory and Computation38 citations
Semantic Scholar
Scalable implementations of accurate excited-state coupled cluster theories: Application of high-level methods to porphyrin-based systems
K. Kowalski, S. Krishnamoorthy, Ryan M. Olson, V. Tipparaju +1 more
20112011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC)38 citations
Semantic Scholar
NWChem: Recent and Ongoing Developments.
Daniel Mejía-Rodríguez, E. Aprá, J. Autschbach, N. Bauman +12 more
2023Journal of Chemical Theory and Computation37 citations Open access
Semantic Scholar
Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.
Zongtang Fang, J. Both, Shenggang Li, Shuwen Yue +4 more
2016Journal of Chemical Theory and Computation36 citations Open access
Semantic Scholar
Basis Set Selection for Molecular Core-Level GW Calculations.
Daniel Mejía-Rodríguez, Alexander Kunitsa, E. Aprá, N. Govind
2022Journal of Chemical Theory and Computation34 citations Open access
Semantic Scholar
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.
Milan Rambukwella, S. Burrage, Marie Neubrander, O. Baseggio +4 more
2017Journal of Physical Chemistry Letters33 citations Open access
Semantic Scholar
A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2.
E. Aprá, Jonas Warneke, S. Xantheas, Xue-Bin Wang
2019Journal of Chemical Physics30 citations Open access
Semantic Scholar
Efficient Implementation of Many-Body Quantum Chemical Methods on the Intel® Xeon Phi Coprocessor
E. Aprá, M. Klemm, K. Kowalski
2014International Conference for High Performance Computing, Networking, Storage and Analysis30 citations
Semantic Scholar
Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups
J. Laskin, Zhi-Bo Yang, A. Woods, E. Bylaska +58 more
201126 citations
Semantic Scholar
Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18
L. Sementa, G. Barcaro, O. Baseggio, M. Devetta +4 more
201725 citations Open access
Semantic Scholar
Coexistence of weak ferromagnetism and polar lattice distortion in epitaxial NiTiO3 thin films of the LiNbO3-type structure
T. Varga, T. Droubay, M. Bowden, R. Colby +7 more
201325 citations
Semantic Scholar
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.
J. Brabec, J. Pittner, H. V. Van Dam, E. Aprá +1 more
2012Journal of Chemical Theory and Computation24 citations
Semantic Scholar
Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering
P. El-Khoury, E. Aprá
202022 citations Open access
Semantic Scholar
Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism.
Kiran Bhaskaran-Nair, J. Brabec, E. Aprá, H. V. Van Dam +2 more
2012Journal of Chemical Physics21 citations
Semantic Scholar
Intense fluorescence of Au20.
Chong-Qi Yu, W. Harbich, L. Sementa, L. Ghiringhelli +4 more
2017Journal of Chemical Physics20 citations Open access
Semantic Scholar
Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages.
Joseph P. Heindel, Kristina M. Herman, E. Aprá, S. Xantheas
2021Journal of Physical Chemistry Letters19 citations
Semantic Scholar
Direct functionalization of C−H bonds by electrophilic anions
Jonas Warneke, M. Mayer, Markus Rohdenburg, Xin Ma +11 more
2020Proceedings of the National Academy of Sciences of the United States of America19 citations Open access
Semantic Scholar
Laser spectroscopic and theoretical studies of encapsulation complexes of calix[4]arene.
Shohei Kaneko, Y. Inokuchi, T. Ebata, E. Aprá +1 more
2011Journal of Physical Chemistry A18 citations Open access
Semantic Scholar
Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations.
S. A. Fischer, E. Aprá, N. Govind, W. Hess +1 more
2017Journal of Physical Chemistry A17 citations
Semantic Scholar
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.
Jonas Warneke, Szymon Z. Konieczka, Gao-Lei Hou, E. Aprá +11 more
2019Physical Chemistry, Chemical Physics - PCCP16 citations Open access
Semantic Scholar
Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems.
Le Chang, O. Baseggio, L. Sementa, D. Cheng +5 more
2018Journal of Chemical Theory and Computation16 citations Open access
Semantic Scholar
Theoretical studies of the global minima and polarizabilities of small lithium clusters
Han-Shi Hu, Ya-Fan Zhao, J. Hammond, E. Bylaska +5 more
201616 citations Open access
Semantic Scholar
Enabling a highly-scalable global address space model for petascale computing
V. Tipparaju, E. Aprá, Wei-Kuan Yu, J. Vetter
2010Conf. Computing Frontiers14 citations
Semantic Scholar
High-level ab initio calculations on the NiO2 system
Jie Song, E. Aprá, Y. Khait, M. R. Hoffmann +1 more
200614 citations
Semantic Scholar

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