Edoardo Apra : rechercher sur Z-Library

Le plus grand référentiel d'articles scientifiques au monde. 70,000,000+ d'articles gratuitement.

Don't use scam websites

Livres
Articles (65)
Les plus populaires
Liste
- Liste
- Tableau

1

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

Année:

2000

Langue:

english

Fichier:

PDF, 866 KB

english, 2000

2

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

Année:

2005

Langue:

english

Fichier:

PDF, 191 KB

english, 2005

3

Separability between valence and conduction bands in transition metal clusters

Edoardo Aprà, Emily A. Carter, Alessandro Fortunelli

Journal:

International Journal of Quantum Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 191 KB

english, 2004

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

Année:

2005

Langue:

english

Fichier:

PDF, 37 KB

english, 2005

5

One-Sided Communication on Clusters with Myrinet

Jarek Nieplocha, Edoardo Apra, Jialin Ju, Vinod Tipparaju

Journal:

Cluster Computing

Année:

2003

Langue:

english

Fichier:

PDF, 359 KB

english, 2003

6

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

Année:

2003

Langue:

english

Fichier:

PDF, 575 KB

english, 2003

7

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

Année:

2016

Langue:

english

Fichier:

PDF, 4.81 MB

english, 2016

8

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

Année:

2017

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2017

9

High Performance Parallelism Pearls || NWChem

Année:

2015

Langue:

english

Fichier:

PDF, 4.17 MB

english, 2015

10

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

Année:

2007

Langue:

english

Fichier:

PDF, 683 KB

english, 2007

11

A first-principles theoretical approach to heterogeneous nanocatalysis

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

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 895 KB

english, 2012

12

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

Année:

2011

Langue:

english

Fichier:

PDF, 546 KB

english, 2011

13

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

Année:

2013

Langue:

english

Fichier:

PDF, 803 KB

english, 2013

14

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

Aprà, Edoardo, Fortunelli, Alessandro

Journal:

Journal of Physical Chemistry A

Année:

2003

Langue:

english

Fichier:

PDF, 124 KB

english, 2003

15

Computational Approaches to the Chemical Conversion of Carbon Dioxide

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

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 3.60 MB

english, 2013

16

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

Année:

2003

Langue:

english

Fichier:

PDF, 48 KB

english, 2003

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

Année:

2013

Langue:

english

Fichier:

PDF, 853 KB

english, 2013

18

Density-functional global optimization of gold nanoclusters

Aprà, Edoardo, Ferrando, Riccardo, Fortunelli, Alessandro

Journal:

Physical Review B

Année:

2006

Langue:

english

Fichier:

PDF, 383 KB

english, 2006

19

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

Année:

2012

Langue:

english

Fichier:

PDF, 812 KB

english, 2012

20

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

Année:

2010

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2010

21

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

Année:

2010

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2010

22

The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4‘-Dichloro-diphenyl-trichloroethane from ab Initio Electronic Structure Theory

Bylaska, Eric J., Dixon, David A., Felmy, Andrew R., Aprà, Edoardo, Windus, Theresa L., Zhan, Chang-Guo, Tratnyek, Paul G.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 136 KB

english, 2004

23

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

Année:

2014

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2014

24

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

Année:

2012

Langue:

english

Fichier:

PDF, 1.78 MB

english, 2012

25

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

Année:

2014

Langue:

english

Fichier:

PDF, 1.91 MB

english, 2014

26

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

Année:

2011

Langue:

english

Fichier:

PDF, 2.22 MB

english, 2011

27

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

Année:

2014

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2014

28

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

Année:

2010

Langue:

english

Fichier:

PDF, 1.70 MB

english, 2010

29

The binding energies of the D[sub 2d] and S[sub 4] water octamer isomers: High-level electronic structure and empirical potential results

Xantheas, Sotiris S., Aprà, Edoardo

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 366 KB

english, 2004

30

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

Année:

1996

Langue:

english

Fichier:

PDF, 482 KB

english, 1996

31

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

Année:

2004

Langue:

english

Fichier:

PDF, 722 KB

english, 2004

32

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

Année:

2013

Langue:

english

Fichier:

PDF, 1.74 MB

english, 2013

33

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

Année:

2005

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2005

34

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

Bhaskaran-Nair, Kiran, Brabec, Jiří, Aprà, Edoardo, van Dam, Hubertus J. J., Pittner, Jiří, Kowalski, Karol

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2012

35

[IEEE SC14: International Conference for High Performance Computing, Networking, Storage and Analysis - New Orleans, LA, USA (2014.11.16-2014.11.21)] SC14: International Conference for High Performance Computing, Networking, Storage and Analysis - Efficient Implementation of Many-Body Quantum Chemical Methods on the Intel® Xeon Phi Coprocessor

Apra, Edoardo, Klemm, Michael, Kowalski, Karol

Année:

2014

Langue:

english

Fichier:

PDF, 577 KB

english, 2014

36

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

Année:

2015

Langue:

english

Fichier:

PDF, 2.25 MB

english, 2015

37

[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.

Année:

2010

Langue:

english

Fichier:

PDF, 628 KB

english, 2010

38

[ACM Press the Conference - Portland, Oregon (2009.11.14-2009.11.20)] Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis - SC '09 - Liquid water

Aprà, Edoardo, Rendell, Alistair P., Harrison, Robert J., Tipparaju, Vinod, deJong, Wibe A., Xantheas, Sotiris S.

Année:

2009

Langue:

english

Fichier:

PDF, 252 KB

english, 2009

39

Time-Domain Simulations of Transient Species in Experimentally Relevant Environments

Ueltschi, Tyler W., Fischer, Sean A., Aprà, Edoardo, Tarnovsky, Alexander N., Govind, Niranjan, El-Khoury, Patrick Z., Hess, Wayne P.

Journal:

Journal of Physical Chemistry A

Année:

2016

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2016

40

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

Année:

2016

Langue:

english

Fichier:

PDF, 6.42 MB

english, 2016

41

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

Année:

2016

Langue:

english

Fichier:

PDF, 8.92 MB

english, 2016

42

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

Année:

2016

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2016

43

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

Année:

2017

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2017

44

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

Année:

2017

Langue:

english

Fichier:

PDF, 2.11 MB

english, 2017

45

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

Année:

2017

Langue:

english

Fichier:

PDF, 2.56 MB

english, 2017

46

Magnetic Ordering in Gold Nanoclusters

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

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 3.27 MB

english, 2017

47

Correction to “Magnetic Ordering in Gold Nanoclusters”

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

Journal:

Année:

2017

Fichier:

PDF, 277 KB

2017

48

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

Année:

2017

Langue:

english

Fichier:

PDF, 840 KB

english, 2017

49

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

Année:

2017

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2017

50

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

Année:

2018

Langue:

english

Fichier:

PDF, 5.26 MB

english, 2018