Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
---|---|---|---|
11 |
Material Type: Artigo
|
![]() |
Accurate statistical associating fluid theory for chain molecules formed from Mie segmentsLafitte, Thomas ; Apostolakou, Anastasia ; Avendaño, Carlos ; Galindo, Amparo ; Adjiman, Claire S ; Müller, Erich A ; Jackson, GeorgeThe Journal of chemical physics, 2013-10, Vol.139 (15), p.154504-154504 [Periódico revisado por pares]United StatesTexto completo disponível |
12 |
Material Type: Artigo
|
![]() |
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitalsPavošević, Fabijan ; Peng, Chong ; Pinski, Peter ; Riplinger, Christoph ; Neese, Frank ; Valeev, Edward F.The Journal of chemical physics, 2017-05, Vol.146 (17), p.174108-174108 [Periódico revisado por pares]United StatesTexto completo disponível |
13 |
Material Type: Artigo
|
![]() |
The ORCA quantum chemistry program packageNeese, Frank ; Wennmohs, Frank ; Becker, Ute ; Riplinger, ChristophThe Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
14 |
Material Type: Artigo
|
![]() |
Scalable molecular dynamics on CPU and GPU architectures with NAMDPhillips, James C. ; Hardy, David J. ; Maia, Julio D. C. ; Stone, John E. ; Ribeiro, João V. ; Bernardi, Rafael C. ; Buch, Ronak ; Fiorin, Giacomo ; Hénin, Jérôme ; Jiang, Wei ; McGreevy, Ryan ; Melo, Marcelo C. R. ; Radak, Brian K. ; Skeel, Robert D. ; Singharoy, Abhishek ; Wang, Yi ; Roux, Benoît ; Aksimentiev, Aleksei ; Luthey-Schulten, Zaida ; Kalé, Laxmikant V. ; Schulten, Klaus ; Chipot, Christophe ; Tajkhorshid, EmadThe Journal of chemical physics, 2020-07, Vol.153 (4), p.044130-044130 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
15 |
Material Type: Artigo
|
![]() |
Quantum ESPRESSO toward the exascaleGiannozzi, Paolo ; Baseggio, Oscar ; Bonfà, Pietro ; Brunato, Davide ; Car, Roberto ; Carnimeo, Ivan ; Cavazzoni, Carlo ; de Gironcoli, Stefano ; Delugas, Pietro ; Ferrari Ruffino, Fabrizio ; Ferretti, Andrea ; Marzari, Nicola ; Timrov, Iurii ; Urru, Andrea ; Baroni, StefanoThe Journal of chemical physics, 2020-04, Vol.152 (15), p.154105-154105 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
16 |
Material Type: Artigo
|
![]() |
Diffusion with resetting in a logarithmic potentialRay, Somrita ; Reuveni, ShlomiThe Journal of chemical physics, 2020-06, Vol.152 (23), p.234110-234110 [Periódico revisado por pares]Melville: American Institute of PhysicsTexto completo disponível |
17 |
Material Type: Artigo
|
![]() |
Gaussian and plane-wave mixed density fitting for periodic systemsSun, Qiming ; Berkelbach, Timothy C. ; McClain, James D. ; Chan, Garnet Kin-LicThe Journal of chemical physics, 2017-10, Vol.147 (16), p.164119-164119 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
18 |
Material Type: Artigo
|
![]() |
The Molpro quantum chemistry packageWerner, Hans-Joachim ; Knowles, Peter J. ; Manby, Frederick R. ; Black, Joshua A. ; Doll, Klaus ; Heßelmann, Andreas ; Kats, Daniel ; Köhn, Andreas ; Korona, Tatiana ; Kreplin, David A. ; Ma, Qianli ; Miller, Thomas F. ; Mitrushchenkov, Alexander ; Peterson, Kirk A. ; Polyak, Iakov ; Rauhut, Guntram ; Sibaev, MaratThe Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
19 |
Material Type: Artigo
|
![]() |
Time-lagged autoencoders: Deep learning of slow collective variables for molecular kineticsWehmeyer, Christoph ; Noé, FrankThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241703-241703 [Periódico revisado por pares]United StatesTexto completo disponível |
20 |
Material Type: Artigo
|
![]() |
A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local informationUnke, Oliver T. ; Meuwly, MarkusThe Journal of chemical physics, 2018-06, Vol.148 (24), p.241708-241708 [Periódico revisado por pares]United StatesTexto completo disponível |