引用次数
引用: 14,630
H-指数: 48
I10-指数 : 111
出版物: 152
Scalable implementations of accurate excited-state coupled cluster theories: Application of high-level methods to porphyrin-based systems
Kowalski , Olson , Krishnamoorthy , Apra
ieee international conference on high performance computing data and analytics 1 -10
2011
Parallel computational chemistry made easier: The development of NWChem
D. E. Bernholdt , E. Apr� , H. A. Fr�chtl , M. F. Guest
International Journal of Quantum Chemistry 56 475 -483
69
1995
Quantum-mechanical Hartree-Fock study of calcite (CaCO 3 ) at variable pressure, and comparison with magnesite (MgCO 3 )
M. Catti , A. Pavese , E. Apr� , C. Roetti
Physics and Chemistry of Minerals 20 ( 2) 104 -110
23
1993
A quantum-mechanical study of the relative stability under pressure of MgSiO 3 -ilmenite, MgSiO 3 -perovskite, and MgO-periclase+SiO 2 -stishovite assemblage
Ph. D'Arco , G. Sandrone , R. Dovesi , E. Apr�
Physics and Chemistry of Minerals 21 ( 5) 285 -293
24
1994
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
George S. Fanourgakis , Edoardo Aprà , Sotiris S. Xantheas
Journal of Chemical Physics 121 ( 6) 2655 -2663
160
2004
Lowest-energy structures of water clusters (H2O)(11) and (H2O)(13)
Satya Bulusu , Soohaeng Yoo , Edo Aprà , Sotiris Xantheas
Journal of Physical Chemistry A 110 ( 42) 11781 -11784
63
2006
Au38(SPh)24: Au38 Protected with Aromatic Thiolate Ligands.
Milan Rambukwella , Shayna Burrage , Marie Neubrander , Oscar Baseggio
Journal of Physical Chemistry Letters 8 ( 7) 1530 -1537
13
2017
Theory of zwitterionic molecular-based organic magnets
William A. Shelton , Edoardo Aprà , Bobby G. Sumpter , Aldilene Saraiva-Souza
Chemical Physics Letters 511 ( 4-6) 294 -298
7
2011
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
George S. Fanourgakis , Edoardo Aprà , Wibe A. de Jong , Sotiris S. Xantheas
The Journal of Chemical Physics 122 ( 13) 134304
72
2005
Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.
Han-Shi Hu , Kiran Bhaskaran-Nair , Edoardo Aprà , Niranjan Govind
Journal of Physical Chemistry A 118 ( 39) 9087 -9093
6
2014
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer
Evangelos Miliordos , Edoardo Aprà , Sotiris S. Xantheas
Journal of Physical Chemistry A 118 ( 35) 7568 -7578
56
2014
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
Journal of Chemical Physics 139 ( 11) 114302 -114302
75
2013
Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory.
Zongtang Fang , Johan Both , Shenggang Li , Shuwen Yue
Journal of Chemical Theory and Computation 12 ( 8) 3689 -3710
12
2016
A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra.
Evangelos Miliordos , Edoardo Aprà , Sotiris S. Xantheas
Journal of Chemical Theory and Computation 12 ( 8) 4004 -4014
6
2016
Photoelectron spectroscopy of [Mo6X14]2− dianions (X = Cl–I)
Ren-Zhong Li , Qinqin Yuan , Zheng Yang , Edoardo Aprà
Journal of Chemical Physics 151 ( 19) 194310
1
2019
Self-organizing layers from complex molecular anions.
Jonas Warneke , Martin E. McBriarty , Shawn L. Riechers , Swarup China
Nature Communications 9 ( 1) 1889
17
2018
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.
Jonas Warneke , Gao-Lei Hou , Edoardo Aprà , Carsten Jenne
Journal of the American Chemical Society 139 ( 41) 14749 -14756
55
2017
High performance computational chemistry: An overview of NWChem a distributed parallel application
Ricky A. Kendall , Edoardo Aprà , David E. Bernholdt , Eric J. Bylaska
Computer Physics Communications 128 ( 1) 260 -283
859
2000
Separability between valence and conduction bands in transition metal clusters
Edoardo Aprà , Emily A. Carter , Alessandro Fortunelli
International Journal of Quantum Chemistry 100 ( 3) 277 -287
5
2004
Density-functional global optimization of gold nanoclusters
Edoardo Aprà , Riccardo Ferrando , Alessandro Fortunelli
Physical Review B 73 ( 20) 205414
96
2006
Karol Kowalski Niri Govind Eric Bylaska Alessandro Fortunelli Sotiris S. Xantheas Bert de Jong Robert J. Harrison Vinod Tipparaju Jonas Warneke Nicholas Harrison DUNYOU WANG Mauro Stener Patrick Z. El-Khoury Herbert Fruchtl Amala Dass So Hirata Fabio Negreiros Ribeiro Sriram Krishnamoorthy Evangelos Miliordos