Lista de obras - Edoardo Aprà - Dominio Público Uruguay

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

artículo científico publicado en 2016

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [BH]

artículo científico publicado en 2019

A first-principles theoretical approach to heterogeneous nanocatalysis.

artículo científico publicado en 2011

A generalized fast multipole approach for Hartree—Fock and density functional computations

artículo científico publicado en 1995

Ab initioHartree-Fock calculations of CaO, VO, MnO and NiO

Amorphization mechanism of icosahedral metal nanoclusters

artículo científico publicado en 2004

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

artículo científico publicado en 2010

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.

artículo científico publicado en 2017

Basis Set Selection for Molecular Core-Level <i>GW</i> Calculations

artículo científico publicado en 2022

Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

artículo científico publicado en 2016

Benchmark theoretical study of the π-π binding energy in the benzene dimer

Characterization of the alkali metal oxalates (MC2O4-) and their formation by CO2 reduction via the alkali metal carbonites (MCO2-)

artículo científico publicado en 2020

Coexistence of weak ferromagnetism and polar lattice distortion in epitaxial NiTiO3 thin films of the LiNbO3-type structure

artículo científico publicado en 2013

Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.

artículo científico publicado en 2005

Computational approaches to the chemical conversion of carbon dioxide

artículo científico

Computational chemistry at the petascale: Are we there yet?

artículo científico publicado en 2009

Correction to “Magnetic Ordering in Gold Nanoclusters”

artículo científico publicado en 2017

Correlation functional estimates of the dispersion intraction in semi-ionic compounds

article

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

artículo científico publicado en 2017

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

article

Direct functionalization of C-H bonds by electrophilic anions

scientific article published on 02 September 2020

EXPRESS: Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations

artículo científico publicado en 2020

Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.

artículo científico publicado en 2017

Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes

artículo científico publicado en 2010

Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)].

artículo científico publicado en 2017

First steps towards a stable neon compound: observation and bonding analysis of [B12(CN)11Ne]

artículo científico publicado en 2020

Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering

artículo científico publicado en 2019

High Performance Computational Chemistry; NWChem and Fully Distributed Parallel Applications

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

article

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

artículo científico publicado en 2004

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

artículo científico publicado en 2005

Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture

artículo científico publicado en 2016

Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

artículo científico publicado en 2012

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

artículo científico publicado en 2018

Intense fluorescence of Au20.

artículo científico publicado en 2017

Laser spectroscopic and theoretical studies of encapsulation complexes of calix[4]arene.

artículo científico publicado en 2011

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Liquid water

artículo científico publicado en 2009

Lowest-energy structures of water clusters (H2O)11 and (H2O)13

scientific article published on 01 October 2006

Magnetic Ordering in Gold Nanoclusters

artículo científico publicado en 2017

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

article

NWChem: Past, present, and future

artículo científico publicado en 2020

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

artículo científico publicado en 2017

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.

artículo científico publicado en 2013

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

article published in 1993

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

artículo científico publicado en 2013

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

artículo científico publicado en 2014

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

artículo científico publicado en 2012

Photoelectron spectroscopy of [Mo6X14]2- dianions (X = Cl-I)

artículo científico publicado en 2019

Properties of gaseous closo-[B6X6]2- dianions (X = Cl, Br, I)

artículo científico publicado en 2020

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

scientific article published on 01 March 2019

Rational design of an argon-binding superelectrophilic anion

artículo científico publicado en 2019

Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems

artículo científico publicado en 2011

Scalable Molecular GW Calculations: Valence and Core Spectra

artículo científico publicado en 2021

Self-organizing layers from complex molecular anions.

artículo científico publicado en 2018

Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering

artículo científico publicado en 2020

Structure of Ag clusters Grown on Fs-Defect Sites of an MgO(1 0 0) surface

scientific article published on 01 January 2007

TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support

artículo científico publicado en 2018

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

artículo científico publicado en 2004

Theory of zwitterionic molecular-based organic magnets

article

Time Domain Simulations of Single Molecule Raman Scattering

scientific article published on 05 September 2018

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments

artículo científico publicado en 2016

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.

artículo científico publicado en 2014

Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study

artículo científico publicado en 2015

Lista de obras de Edoardo Aprà

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [BH]

A first-principles theoretical approach to heterogeneous nanocatalysis.

A generalized fast multipole approach for Hartree—Fock and density functional computations

Ab initioHartree-Fock calculations of CaO, VO, MnO and NiO

Amorphization mechanism of icosahedral metal nanoclusters

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.

Basis Set Selection for Molecular Core-Level <i>GW</i> Calculations

Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.

Benchmark theoretical study of the π-π binding energy in the benzene dimer

Characterization of the alkali metal oxalates (MC2O4-) and their formation by CO2 reduction via the alkali metal carbonites (MCO2-)

Coexistence of weak ferromagnetism and polar lattice distortion in epitaxial NiTiO3 thin films of the LiNbO3-type structure

Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.

Computational approaches to the chemical conversion of carbon dioxide

Computational chemistry at the petascale: Are we there yet?

Correction to “Magnetic Ordering in Gold Nanoclusters”

Correlation functional estimates of the dispersion intraction in semi-ionic compounds

Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

Direct functionalization of C-H bonds by electrophilic anions

EXPRESS: Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations

Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.

Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes

Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)].

First steps towards a stable neon compound: observation and bonding analysis of [B12(CN)11Ne]

Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering

High Performance Computational Chemistry; NWChem and Fully Distributed Parallel Applications

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

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

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

Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture

Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

Intense fluorescence of Au20.

Laser spectroscopic and theoretical studies of encapsulation complexes of calix[4]arene.

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Liquid water

Lowest-energy structures of water clusters (H2O)11 and (H2O)13

Magnetic Ordering in Gold Nanoclusters

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

NWChem: Past, present, and future

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems.

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

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

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism

Photoelectron spectroscopy of [Mo6X14]2- dianions (X = Cl-I)

Properties of gaseous closo-[B6X6]2- dianions (X = Cl, Br, I)

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

Rational design of an argon-binding superelectrophilic anion

Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems

Scalable Molecular GW Calculations: Valence and Core Spectra

Self-organizing layers from complex molecular anions.

Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ∼2 nm Spatial Resolution through Tip-Enhanced Raman Scattering

Structure of Ag clusters Grown on Fs-Defect Sites of an MgO(1 0 0) surface

TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support

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

Theory of zwitterionic molecular-based organic magnets

Time Domain Simulations of Single Molecule Raman Scattering

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.

Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study