Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
1 |
Material Type: Artigo
|
Oxidant Control of Polydopamine Surface Chemistry in Acids: A Mechanism-Based Entry to Superhydrophilic-Superoleophobic CoatingsPonzio, Florian ; Barthès, Julien ; Bour, Jérôme ; Michel, Marc ; Bertani, Philippe ; Hemmerlé, Joseph ; d’Ischia, Marco ; Ball, VincentChemistry of materials, 2016-07, Vol.28 (13), p.4697-4705 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
|
2 |
Material Type: Artigo
|
Crystal structure representations for machine learning models of formation energiesFaber, Felix ; Lindmaa, Alexander ; von Lilienfeld, O. Anatole ; Armiento, RickardInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1094-1101 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
3 |
Material Type: Artigo
|
CRYSTAL14: A program for the ab initio investigation of crystalline solidsDovesi, Roberto ; Orlando, Roberto ; Erba, Alessandro ; Zicovich-Wilson, Claudio M. ; Civalleri, Bartolomeo ; Casassa, Silvia ; Maschio, Lorenzo ; Ferrabone, Matteo ; De La Pierre, Marco ; D'Arco, Philippe ; Noël, Yves ; Causà, Mauro ; Rérat, Michel ; Kirtman, BernardInternational journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
4 |
Material Type: Artigo
|
Gaussian approximation potentials: A brief tutorial introductionBartok, Albert P ; Csanyi, GáborInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1051-1057 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
5 |
Material Type: Artigo
|
Constructing high-dimensional neural network potentials: A tutorial reviewBehler, JörgInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1032-1050 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
6 |
Material Type: Artigo
|
Adaptive machine learning framework to accelerate ab initio molecular dynamicsBotu, Venkatesh ; Ramprasad, RampiInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1074-1083 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
7 |
Material Type: Artigo
|
Machine learning for quantum mechanics in a nutshellRupp, MatthiasInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1058-1073 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
8 |
Material Type: Artigo
|
Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical propertiesvon Lilienfeld, O. Anatole ; Ramakrishnan, Raghunathan ; Rupp, Matthias ; Knoll, AaronInternational journal of quantum chemistry, 2015-08, Vol.115 (16), p.1084-1093 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
9 |
Material Type: Artigo
|
Tensor product methods and entanglement optimization for ab initio quantum chemistrySzalay, Szilárd ; Pfeffer, Max ; Murg, Valentin ; Barcza, Gergely ; Verstraete, Frank ; Schneider, Reinhold ; Legeza, ÖrsInternational journal of quantum chemistry, 2015-10, Vol.115 (19), p.1342-1391 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
|
10 |
Material Type: Artigo
|
Effects of different initial condition samplings on photodynamics and spectrum of pyrroleBarbatti, Mario ; Sen, KakaliInternational journal of quantum chemistry, 2016-05, Vol.116 (10), p.762-771 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |