Edoardo Aprà

uddannelsessted: Universitetet i Torino

beskæftigelse: forsker

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Artikler 64

Date

Titel

Forfattere

2022-07-11

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

Daniel Mejía-Rodríguez, Edoardo Aprà, Niranjan Govind
2021-12-02

Scalable Molecular GW Calculations: Valence and Core Spectra

Daniel Mejía-Rodríguez, Edoardo Aprà, Niranjan Govind
2020-03-24

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

Martin Mayer, Markus Rohdenburg, Edoardo Aprà, Simon Grabowsky, Knut R Asmis, Carsten Jenne, Jonas Warneke, Valentin van Lessen
2020-04-01

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

Joakim S Jestilä, Joanna K Denton, Thien Khuu, Edoardo Aprà, Sotiris Xantheas, Mark A. Johnson, Einar Uggerud
2020-04-14

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

Patrick Z. El-Khoury, Edoardo Aprà, Grant E Johnson
2020-05-01

NWChem: Past, present, and future

Edoardo Aprà, Eric J Bylaska, Wibe A de Jong, Niranjan Govind, Karol Kowalski, Str Ornl, Marat Valiev, Yuri Alexeev, Jochen Autschbach, Nicholas P Bauman, David Bernholdt, Gennady Chuev, Christopher Cramer, Thom Dunning, Jr., Michel Dupuis, Laura Gagliardi, Soumen Ghosh, Andreas W Götz, Jeff R. Hammond, Volkhard Helms, So Hirata, Lasse Jensen, Benny G. Johnson, Hannes Jónsson, Michael Klemm, Rika Kobayashi, Andrew J Logsdail, Kenneth Lopata, Jorge M Del Campo, Daniel Mejía-Rodríguez, Takahito Nakajima, Ajay Panyala, Teerapong Pirojsirikul, Bo Peng, Roberto Peverati, Ryan M. Richard, George C. Schatz, Thereza A Soares, Duo Song, Marcel Swart, Donald Truhlar, Prakash Verma, Dunyou Wang, Mark J Williamson, Qin Wu, Zhiyong Zhang, Yan Zhao, Theresa L. Windus, Robert J. Harrison
2020-07-30

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

Markus Rohdenburg, Zheng Yang, Pei Su, Qinqin Yuan, Edoardo Aprà, Simon Grabowsky, Julia Laskin, Carsten Jenne, Xue-Bin Wang, Jonas Warneke
2020-09-02

Direct functionalization of C-H bonds by electrophilic anions

Jonas Warneke, Martin Mayer, Markus Rohdenburg, Xin Ma, Max Grellmann, Sreekanta Debnath, Vladimir A. Azov, Edoardo Aprà, Robert P. Young, Carsten Jenne, Grant E Johnson, Hilkka Kenttämaa, Knut R Asmis, Julia Laskin
2020-07-10

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

Patrick Z. El-Khoury, Edoardo Aprà
2019-04-01

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2

Edoardo Aprà, Jonas Warneke, Sotiris Xantheas, Xue-Bin Wang
2019-04-05

Rational design of an argon-binding superelectrophilic anion

Martin Mayer, Markus Rohdenburg, Gao-Lei Hou, Zheng Yang, Edoardo Aprà, Vladimir A. Azov, Simon Grabowsky, Sotiris Xantheas, Knut R Asmis, Xue-Bin Wang, Carsten Jenne, Jonas Warneke, Valentin van Lessen
2019-03-01

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, Gao-Lei Hou, Edoardo Aprà, Sotiris Xantheas, Julia Laskin
2019-11-01

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

Zheng Yang, Edoardo Aprà, Zhipeng Li, Vladimir A. Azov, Kaplan Kirakci, Jonas Warneke, Xue-Bin Wang, Qinqin Yuan
2019-08-05

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

Edoardo Aprà, Patrick Z. El-Khoury
2018-05-14

Self-organizing layers from complex molecular anions

Shawn L Riechers, Mark H. Engelhard, Edoardo Aprà, Robert P. Young, Jonas Warneke, Martin Mcbriarty, Nancy M. Washton, Carsten Jenne, Julia Laskin, Grant E Johnson
2018-09-05

Time Domain Simulations of Single Molecule Raman Scattering

Edoardo Aprà, Kevin T. Crampton, Eric J Bylaska, Niranjan Govind, Wayne P. Hess, Patrick Z. El-Khoury
2018-06-28

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

Le Chang, Daojian Cheng, Daniele Toffoli, Edoardo Aprà, Mauro Stener, Alessandro Fortunelli, Luca Sementa, Oscar Baseggio, Giovanna Fronzoni
2018-09-19

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

Alvaro Posada-Amarillas, Edoardo Aprà, Alessandro Fortunelli, Luca Sementa
2017-03-21

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

Edoardo Aprà, Mauro Stener, Alessandro Fortunelli, Amala Dass, Milan Rambukwella, Oscar Baseggio
2017-10-09

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

Edoardo Aprà, Xue-Bin Wang, Sotiris Xantheas, Gao-Lei Hou, Carsten Jenne, Zheng Yang, Karol Kowalski, Jonas Warneke
2017-01-19

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

Edoardo Aprà, Niranjan Govind, Karol Kowalski
2017-09-01

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

Edoardo Aprà, Alessandro Fortunelli, Mauro Stener, Harald Brune, Luca Sementa, Wolfgang Harbich, Luca M Ghiringhelli
2017-08-01

Intense fluorescence of Au20.

Edoardo Aprà, Alessandro Fortunelli, Mauro Stener, Harald Brune, Luca Sementa, Wolfgang Harbich, Luca M Ghiringhelli
2017-01-24

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

Edoardo Aprà, Niranjan Govind, Wayne P. Hess, Patrick Z. El-Khoury
2017-02-07

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

Edoardo Aprà, Mauro Stener, Alessandro Fortunelli, Luca Sementa, Amala Dass, Oscar Baseggio, Giovanni Barcaro, Martina De Vetta
2017-07-13

Correction to "Magnetic Ordering in Gold Nanoclusters"

Edoardo Aprà, Alessandro Fortunelli, Luca Sementa, Mikhail Agrachev, Sabrina Antonello, Tiziano Dainese, Marco Ruzzi, Alfonso Zoleo, Niranjan Govind, Flavio Maran
2017-06-12

Magnetic Ordering in Gold Nanoclusters

Edoardo Aprà, Alessandro Fortunelli, Luca Sementa, Mikhail Agrachev, Sabrina Antonello, Tiziano Dainese, Marco Ruzzi, Alfonso Zoleo, Niranjan Govind, Flavio Maran
2016-07-13

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

Edoardo Aprà, Sotiris Xantheas
2016-01-11

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments.

Edoardo Aprà, Tyler W. Ueltschi, Niranjan Govind, Patrick Z. El-Khoury
2016-07-20

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

Edoardo Aprà, Zongtang Fang
2016-03-09

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

Edoardo Aprà, Mauro Stener, Alessandro Fortunelli, Luca Sementa, Amala Dass, Milan Rambukwella, Oscar Baseggio, Martina De Vetta, David Crasto
2016-02-05

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

Edoardo Aprà

Human - wd:Q42809494

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