Aprà, Edoardo: search on Z-Library

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1

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

de Jong, Wibe A., Aprà, Edoardo, Windus, Theresa L., Nichols, Jeffrey A., Harrison, Robert J., Gutowski, Keith E., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 191 KB

english, 2005

2

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

Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T.P. Straatsma, Theresa L. Windu

Journal:

Computer Physics Communications

Year:

2000

Language:

english

File:

PDF, 866 KB

english, 2000

3

Crystal Structure and Theoretical Analysis of Green Gold Au 30 (S- t Bu) 18 Nanomolecules and Their Relation to Au 30 S(S- t Bu) 18

Dass, Amala, Jones, Tanya, Rambukwella, Milan, Crasto, David, Gagnon, Kevin J., Sementa, Luca, De Vetta, Martina, Baseggio, Oscar, Aprà, Edoardo, Stener, Mauro, Fortunelli, Alessandro

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 4.81 MB

english, 2016

4

Erratum: Separability between valence and conduction bands in transition metal clusters

Edoardo Aprà, Emily A. Carter, Alessandro Fortunelli

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 37 KB

english, 2005

5

NWChem for materials science

Edoardo Aprà, Eric J Bylaska, David J Dean, Alessandro Fortunelli, Fei Gao, Predrag S Krstić, Jack C Wells, Theresa L Windus

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 575 KB

english, 2003

6

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

Peng, Bo, Govind, Niranjan, Aprà, Edoardo, Klemm, Michael, Hammond, Jeff R., Kowalski, Karol

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

7

High Performance Parallelism Pearls || NWChem

Year:

2015

Language:

english

File:

PDF, 4.17 MB

english, 2015

8

Separability between valence and conduction bands in transition metal clusters

Edoardo Aprà, Emily A. Carter, Alessandro Fortunelli

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

9

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

Anisimov, Victor M., Bauer, Gregory H., Chadalavada, Kalyana, Olson, Ryan M., Glenski, Joseph W., Kramer, William T. C., Aprà, Edoardo, Kowalski, Karol

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.54 MB

english, 2014

10

Au 38 (SPh) 24 : Au 38 Protected with Aromatic Thiolate Ligands

Rambukwella, Milan, Burrage, Shayna, Neubrander, Marie, Baseggio, Oscar, Aprà, Edoardo, Stener, Mauro, Fortunelli, Alessandro, Dass, Amala

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 2.56 MB

english, 2017

11

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au 30 (SR) 18

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

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.53 MB

english, 2017

12

[ACM Press the 7th ACM international conference - Bertinoro, Italy (2010.05.17-2010.05.19)] Proceedings of the 7th ACM international conference on Computing frontiers - CF '10 - Enabling a highly-scalable global address space model for petascale computing

Tipparaju, Vinod, Aprá, Edoardo, Yu, Weikuan, Vetter, Jeffrey S.

Year:

2010

Language:

english

File:

PDF, 628 KB

english, 2010

13

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

Brabec, Jiří, Pittner, Jiří, van Dam, Hubertus J. J., Aprà, Edoardo, Kowalski, Karol

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

14

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

Fischer, Sean A., Aprà, Edoardo, Govind, Niranjan, Hess, Wayne P., El-Khoury, Patrick Z.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 2.11 MB

english, 2017

15

High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

Fanourgakis, George S., Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 722 KB

english, 2004

16

The information content in single-molecule Raman nanoscopy

El-Khoury, Patrick Z., Abellan, Patricia, Chantry, Ruth L., Gong, Yu, Joly, Alan G., Novikova, Irina V., Evans, James E., Aprà, Edoardo, Hu, Dehong, Ramasse, Quentin M., Hess, Wayne P.

Journal:

Advances in Physics: X

Year:

2016

Language:

english

File:

PDF, 6.42 MB

english, 2016

17

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

Miliordos, Evangelos, Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 853 KB

english, 2013

18

The structure and binding energy of K+–ether complexes: A comparison of MP2, RI-MP2, and density functional methods

Feller, David, Aprà, Edoardo, Nichols, Jeff A., Bernholdt, David E.

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 482 KB

english, 1996

19

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

Fang, Zongtang, Both, Johan, Li, Shenggang, Yue, Shuwen, Aprà, Edoardo, Keçeli, Murat, Wagner, Albert F., Dixon, David A.

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.93 MB

english, 2016

20

The electronic structure of hematite {001} surfaces; applications to the interpretation of STM images and heterogeneous surface reactions

Becker, Udo, Hochella, Michael F., Apra, Edoardo

Journal:

American Mineralogist

Year:

1996

Language:

english

File:

PDF, 2.05 MB

english, 1996

21

Rational design of an argon-binding superelectrophilic anion

Mayer, Martin, van Lessen, Valentin, Rohdenburg, Markus, Hou, Gao-Lei, Yang, Zheng, Exner, Rüdiger M., Aprà, Edoardo, Azov, Vladimir A., Grabowsky, Simon, Xantheas, Sotiris S., Asmis, Knut R., Wang, X

Journal:

Proceedings of the National Academy of Sciences

Year:

2019

Language:

english

File:

PDF, 1020 KB

english, 2019

22

Structure of Ag Clusters Grown on Fs-Defect Sites of an MgO(1 0 0) Surface

Giovanni Barcaro, Edoardo Aprà, Alessandro Fortunelli

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 683 KB

english, 2007

23

Intense fluorescence of Au 20

Yu, Chongqi, Harbich, Wolfgang, Sementa, Luca, Ghiringhelli, Luca, Aprá, Edoardo, Stener, Mauro, Fortunelli, Alessandro, Brune, Harald

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 840 KB

english, 2017

24

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

AprÃ , Edoardo, Bhattarai, Ashish, Baxter, Eric, Wang, Shanyi, Johnson, Grant, Govind, Niranjan, El-Khoury, Patrick Z.

Journal:

Applied Spectroscopy

Year:

2020

File:

PDF, 403 KB

2020

25

Self-organizing layers from complex molecular anions

Warneke, Jonas, McBriarty, Martin E., Riechers, Shawn L., China, Swarup, Engelhard, Mark H., Aprà, Edoardo, Young, Robert P., Washton, Nancy M., Jenne, Carsten, Johnson, Grant E., Laskin, Julia

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 5.26 MB

english, 2018

26

A first-principles theoretical approach to heterogeneous nanocatalysis

Negreiros, Fabio R., Aprà, Edoardo, Barcaro, Giovanni, Sementa, Luca, Vajda, Stefan, Fortunelli, Alessandro

Journal:

Year:

2012

Language:

english

File:

PDF, 895 KB

english, 2012

27

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems

Bhaskaran-Nair, Kiran, Ma, Wenjing, Krishnamoorthy, Sriram, Villa, Oreste, van Dam, Hubertus J. J., Aprà, Edoardo, Kowalski, Karol

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 803 KB

english, 2013

28

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

Hirata, So, Zhan, Chang-Guo, Aprà, Edoardo, Windus, Theresa L., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 48 KB

english, 2003

29

Runtime Techniques to Enable a Highly-Scalable Global Address Space Model for Petascale Computing

Tipparaju, Vinod, Apra, Edoardo, Yu, Weikuan, Que, Xinyu, Vetter, Jeffrey S.

Journal:

International Journal of Parallel Programming

Year:

2012

Language:

english

File:

PDF, 812 KB

english, 2012

30

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16

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

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

31

Laser Spectroscopic and Theoretical Studies of Encapsulation Complexes of Calix[4]arene

Kaneko, Shohei, Inokuchi, Yoshiya, Ebata, Takayuki, Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.22 MB

english, 2011

32

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

Warneke, Jonas, Hou, Gao-Lei, Aprà, Edoardo, Jenne, Carsten, Yang, Zheng, Qin, Zhengbo, Kowalski, Karol, Wang, Xue-Bin, Xantheas, Sotiris S.

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 2.13 MB

english, 2017

33

Time Domain Simulations of Single Molecule Raman Scattering

Aprà, Edoardo, Bhattarai, Ashish, Crampton, Kevin Thomas, Bylaska, Eric J., Govind, Niranjan, Hess, Wayne P, El-Khoury, Patrick Z.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 508 KB

english, 2018

34

One-Sided Communication on Clusters with Myrinet

Jarek Nieplocha, Edoardo Apra, Jialin Ju, Vinod Tipparaju

Journal:

Cluster Computing

Year:

2003

Language:

english

File:

PDF, 359 KB

english, 2003

35

Computational Approaches to the Chemical Conversion of Carbon Dioxide

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

Journal:

Year:

2013

Language:

english

File:

PDF, 3.60 MB

english, 2013

36

Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

Hu, Han-Shi, Bhaskaran-Nair, Kiran, Aprà, Edoardo, Govind, Niranjan, Kowalski, Karol

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

37

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

Miliordos, Evangelos, Aprà, Edoardo, Xantheas, Sotiris S

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 8.92 MB

english, 2016

38

First steps towards a stable neon compound: observation and bonding analysis of [B 12 (CN) 11 Ne] â

Mayer, Martin, Rohdenburg, Markus, van Lessen, Valentin, NierstenhÃ¶fer, Marc C., AprÃ , Edoardo, Grabowsky, Simon, Asmis, Knut R., Jenne, Carsten, Warneke, Jonas

Journal:

Chemical Communications

Year:

2020

Language:

english

File:

PDF, 1.40 MB

english, 2020

39

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

Rohdenburg, Markus, Yang, Zheng, Su, Pei, Bernhardt, Eduard, Yuan, Qinqin, AprÃ , Edoardo, Grabowsky, Simon, Laskin, Julia, Jenne, Carsten, Wang, Xue-Bin, Warneke, Jonas

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 1.92 MB

2020

40

Density-functional global optimization of gold nanoclusters

Aprà, Edoardo, Ferrando, Riccardo, Fortunelli, Alessandro

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 383 KB

english, 2006

41

Encapsulation of Arn complexes by calix[4]arene: endo- vs. exo-complexes

Ebata, Takayuki, Hontama, Naoya, Inokuchi, Yoshiya, Haino, Takeharu, Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.70 MB

english, 2010

42

High-level ab initio calculations for the four low-lying families of minima of(H[sub 2]O)[sub 20]. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks

Fanourgakis, George S., Aprà, Edoardo, de Jong, Wibe A., Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.04 MB

english, 2005

43

Gas phase fragmentation of adducts between dioxygen and closo-borate radical anions

Warneke, Jonas, Rohdenburg, Markus, Liu, Judy K.Y., Johnson, Erynn, Ma, Xin, Kumar, Rashmi, Su, Pei, Aprà, Edoardo, Wang, Xue-Bin, Jenne, Carsten, Finze, Maik, Kenttämaa, Hilkka I., Laskin, Julia

Journal:

International Journal of Mass Spectrometry

Year:

2019

Language:

english

File:

PDF, 2.16 MB

english, 2019

44

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

Varga, Tamas, Droubay, Timothy C., Bowden, Mark E., Colby, Robert J., Manandhar, Sandeep, Shutthanandan, Vaithiyalingam, Hu, Dehong, Kabius, Bernd C., Apra, Edoardo, Shelton, William A., Chambers, Sco

Journal:

Journal of Vacuum Science & Technology B Microelectronics and Nanometer Structures

Year:

2013

Language:

english

File:

PDF, 1.74 MB

english, 2013

45

Density-Functional Calculations on Platinum Nanoclusters: Pt 13 , Pt 38 , and Pt 55

Aprà, Edoardo, Fortunelli, Alessandro

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 124 KB

english, 2003

46

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

Miliordos, Evangelos, Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

47

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

Vázquez-Mayagoitia, Álvaro, Sherrill, C. David, Aprà, Edoardo, Sumpter, Bobby G.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 1.76 MB

english, 2010

48

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B 12 H 12 ] 2−

Aprà, Edoardo, Warneke, Jonas, Xantheas, Sotiris S., Wang, Xue-Bin

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.18 MB

english, 2019

49

Theory of zwitterionic molecular-based organic magnets

William A. Shelton, Edoardo Aprà, Bobby G. Sumpter, Aldilene Saraiva-Souza, Antonio G. Souza Filho, Jordan Del Nero, Vincent Meunier

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 546 KB

english, 2011

50

Transformation of Au 144 (SCH 2 CH 2 Ph) 60 to Au 133 (SPh- t Bu) 52 Nanomolecules: Theoretical and Experimental Study

Nimmala, Praneeth Reddy, Theivendran, Shevanuja, Barcaro, Giovanni, Sementa, Luca, Kumara, Chanaka, Jupally, Vijay Reddy, Apra, Edoardo, Stener, Mauro, Fortunelli, Alessandro, Dass, Amala

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 2.25 MB

english, 2015

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