Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
11 |
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 |
12 |
Material Type: Artigo
|
![]() |
Thermoplastic starches: Properties, challenges, and prospectsMohammadi Nafchi, Abdorreza ; Moradpour, Mahdiyeh ; Saeidi, Maliheh ; Alias, Abd KarimDie Stärke, 2013, Vol.65 (1), p.61-72 [Periódico revisado por pares]Weinheim: WILEY‐VCH VerlagTexto completo disponível |
13 |
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 |
14 |
Material Type: Artigo
|
![]() |
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systemsHimmetoglu, Burak ; Floris, Andrea ; de Gironcoli, Stefano ; Cococcioni, MatteoInternational journal of quantum chemistry, 2014-01, Vol.114 (1), p.14-49 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
15 |
Material Type: Artigo
|
![]() |
Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation FuelsRANZI, ELISEO ; FRASSOLDATI, ALESSIO ; STAGNI, ALESSANDRO ; PELUCCHI, MATTEO ; CUOCI, ALBERTO ; FARAVELLI, TIZIANOInternational journal of chemical kinetics, 2014-09, Vol.46 (9), p.512-542 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
16 |
Material Type: Artigo
|
![]() |
On mean-field limits and quantitative estimates with a large class of singular kernels: Application to the Patlak–Keller–Segel modelBresch, Didier ; Jabin, Pierre-Emmanuel ; Wang, ZhenfuComptes rendus. Mathématique, 2019-09, Vol.357 (9), p.708-720 [Periódico revisado por pares]Texto completo disponível |
17 |
Material Type: Artigo
|
![]() |
Intrinsic reaction coordinate: Calculation, bifurcation, and automated searchMaeda, Satoshi ; Harabuchi, Yu ; Ono, Yuriko ; Taketsugu, Tetsuya ; Morokuma, KeijiInternational journal of quantum chemistry, 2015-03, Vol.115 (5), p.258-269 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
18 |
Material Type: Artigo
|
![]() |
Gelatinization and rheological properties of starchAi, Yongfeng ; Jane, Jay‐linDie Stärke, 2015-03, Vol.67 (3-4), p.213-224 [Periódico revisado por pares]Weinheim: Verlag ChemieTexto completo disponível |
19 |
Material Type: Artigo
|
![]() |
A general method to describe intersystem crossing dynamics in trajectory surface hoppingMai, Sebastian ; Marquetand, Philipp ; González, LeticiaInternational journal of quantum chemistry, 2015-09, Vol.115 (18), p.1215-1231 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |
20 |
Material Type: Artigo
|
![]() |
TD-DFT benchmarks: A reviewLaurent, Adèle D. ; Jacquemin, DenisInternational journal of quantum chemistry, 2013-09, Vol.113 (17), p.2019-2039 [Periódico revisado por pares]Hoboken: Blackwell Publishing LtdTexto completo disponível |