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Chemistry

D-Index
44
Citations
13345
World Ranking
16640
National Ranking
4131

Overview

Edoardo Aprà is affiliated with the Environmental Molecular Sciences Laboratory in the United States. Their primary research focus lies within the field of Chemistry, with significant contributions in Atomic and Molecular Physics, Materials Chemistry, Geophysics, Inorganic Chemistry, and Environmental Chemistry.

Their work covers several specialized topics, including:

  • Methane Hydrates and Related Phenomena
  • Advanced Chemical Physics Studies
  • Seismic Waves and Analysis
  • Spectroscopy and Quantum Chemical Studies
  • Boron Compounds in Chemistry
  • Earthquake Detection and Analysis
  • Machine Learning in Materials Science

Frequent publication venues for Edoardo Aprà include:

  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)
  • Journal of Chemical Theory and Computation
  • Physical Chemistry Chemical Physics
  • Proceedings of the National Academy of Sciences
  • Chemical Communications

Recent scientific papers authored or coauthored by Edoardo Aprà are:

  • Lignin with controlled structural properties by N-heterocycle-based deep eutectic solvent extraction, 2023, Proceedings of the National Academy of Sciences
  • First steps towards a stable neon compound: observation and bonding analysis of [B12(CN)11Ne], 2020, Chemical Communications
  • Direct functionalization of C−H bonds by electrophilic anions, 2020, Proceedings of the National Academy of Sciences
  • NWChem: Recent and Ongoing Developments, 2023, Journal of Chemical Theory and Computation
  • Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering, 2020, The Journal of Physical Chemistry C

Collaborations have been frequent with several researchers including:

  • Daniel Mejía-Rodríguez
  • Niranjan Govind
  • Alexander A. Kunitsa
  • Markus Rohdenburg
  • Jonas Warneke

Best Publications

  • NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

    M. Valiev;E.J. Bylaska;N. Govind;K. Kowalski

  • High performance computational chemistry: An overview of NWChem a distributed parallel application

    Ricky A. Kendall;Edoardo Aprà;David E. Bernholdt;Eric J. Bylaska

  • NWChem: Past, Present, and Future

    E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  • NWChem: Past, present, and future

    E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  • Ab initio study of MnO and NiO

    M. D. Towler;N. L. Allan;N. M. Harrison;V. R. Saunders

  • Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit

    Jarek Nieplocha;Bruce Palmer;Vinod Tipparaju;Manojkumar Krishnan

  • 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

    Georgios S. Fanourgakis;Edoardo Apra;Sotiris S. Xantheas

  • High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

    Soohaeng Yoo;Edoardo Aprà;Xiao Cheng Zeng;Sotiris S. Xantheas

  • Computational Approaches to the Chemical Conversion of Carbon Dioxide

    Daojian Cheng;Fabio R. Negreiros;Edoardo Aprà;Alessandro Fortunelli

  • The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results.

    Sotiris S. Xantheas;Edoardo Aprà

  • Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl.

    M. Prencipe;A. Zupan;R. Dovesi;E. Aprà

  • Amorphization Mechanism of Icosahedral Metal Nanoclusters

    Edoardo Apra;Francesca Baletto;Riccardo Ferrando;Alessandro Fortunelli

  • Density-functional global optimization of gold nanoclusters

    Edoardo Aprà;Riccardo Ferrando;Alessandro Fortunelli

  • 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

    Evangelos Miliordos;Edoardo Aprà;Sotiris S. Xantheas

  • Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials †

    Wibe A. de Jong;Edoardo Apra;Theresa L. Windus;Jeffrey A. Nichols

  • A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

    So Hirata;Chang Guo Zhan;Edoardo Aprà;Theresa L. Windus

  • Parallel computational chemistry made easier: The development of NWChem

    D. E. Bernholdt;E. Aprà;H. A. Früchtl;M. F. Guest

  • Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO

    W. C. Mackrodt;N. M. Harrison;V. R. Saunders;N. L. Allan

  • On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition

    E Apra;M Causa;M Prencipe;R Dovesi

  • 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

    Georgios S. Fanourgakis;Edoardo Apra;Wibe A. De Jong;Sotiris S. Xantheas

  • Cluster and periodic ab-initio calculations on K/TiO2(110)

    T Bredow;E Aprà;M Catti;G Pacchioni

  • Density-Functional Calculations on Platinum Nanoclusters: Pt13, Pt38, and Pt55

    Edoardo Apra;Alessandro Fortunelli

Frequent Co-Authors

Sotiris S. Xantheas
Sotiris S. Xantheas Pacific Northwest National Laboratory
Alessandro Fortunelli
Alessandro Fortunelli National Research Council (CNR)
Robert J. Harrison
Robert J. Harrison Murdoch University
Roberto Dovesi
Roberto Dovesi University of Turin
Mauro Stener
Mauro Stener University of Trieste
Xue-Bin Wang
Xue-Bin Wang Pacific Northwest National Laboratory
Sriram Krishnamoorthy
Sriram Krishnamoorthy University of California, Santa Barbara
Julia Laskin
Julia Laskin Purdue University West Lafayette
Giovanni Barcaro
Giovanni Barcaro National Research Council (CNR)
David A. Dixon
David A. Dixon University of Alabama

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