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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Balasubramani, Sree Ganesh ; Chen, Guo P. ; Coriani, Sonia ; Diedenhofen, Michael ; Frank, Marius S. ; Franzke, Yannick J. ; Furche, Filipp ; Grotjahn, Robin ; Harding, Michael E. ; Hättig, Christof ; Hellweg, Arnim ; Helmich-Paris, Benjamin ; Holzer, Christof ; Huniar, Uwe ; Kaupp, Martin ; Marefat Khah, Alireza ; Karbalaei Khani, Sarah ; Müller, Thomas ; Mack, Fabian ; Nguyen, Brian D. ; Parker, Shane M. ; Perlt, Eva ; Rappoport, Dmitrij ; Reiter, Kevin ; Roy, Saswata ; Rückert, Matthias ; Schmitz, Gunnar ; Sierka, Marek ; Tapavicza, Enrico ; Tew, David P. ; van Wüllen, Christoph ; Voora, Vamsee K. ; Weigend, Florian ; Wodyński, Artur ; Yu, Jason M.

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184107-184107 [Periódico revisado por pares]

United States: American Institute of Physics

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2
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo
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TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

Nakano, Kousuke ; Attaccalite, Claudio ; Barborini, Matteo ; Capriotti, Luca ; Casula, Michele ; Coccia, Emanuele ; Dagrada, Mario ; Genovese, Claudio ; Luo, Ye ; Mazzola, Guglielmo ; Zen, Andrea ; Sorella, Sandro

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204121-204121 [Periódico revisado por pares]

Melville: American Institute of Physics

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3
NWChem: Past, present, and future
NWChem: Past, present, and future
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NWChem: Past, present, and future

Aprà, E. ; Bylaska, E. J. ; de Jong, W. A. ; Govind, N. ; Straatsma, T. P. ; Valiev, M. ; van Dam, H. J. J. ; Alexeev, Y. ; Anchell, J. ; Aquino, F. W. ; Autschbach, J. ; Bauman, N. P. ; Becca, J. C. ; Bernholdt, D. E. ; Bhaskaran-Nair, K. ; Bogatko, S. ; Borowski, P. ; Boschen, J. ; Brabec, J. ; Bruner, A. ; Chen, Y. ; Chuev, G. N. ; Cramer, C. J. ; Daily, J. ; Deegan, M. J. O. ; Dunning, T. H. ; Dupuis, M. ; Dyall, K. G. ; Fann, G. I. ; Fischer, S. A. ; Fonari, A. ; Früchtl, H. ; Gagliardi, L. ; Garza, J. ; Ghosh, S. ; Götz, A. W. ; Hammond, J. ; Helms, V. ; Hermes, E. D. ; Hirao, K. ; Hirata, S. ; Jacquelin, M. ; Jensen, L. ; Johnson, B. G. ; Jónsson, H. ; Klemm, M. ; Kobayashi, R. ; Krishnamoorthy, S. ; Krishnan, M. ; Lin, Z. ; Lins, R. D. ; Littlefield, R. J. ; Logsdail, A. J. ; Lopata, K. ; Marenich, A. V. ; Martin del Campo, J. ; Mejia-Rodriguez, D. ; Moore, J. E. ; Mullin, J. M. ; Nakajima, T. ; Nascimento, D. R. ; Nichols, P. J. ; Nieplocha, J. ; Otero-de-la-Roza, A. ; Palmer, B. ; Pirojsirikul, T. ; Peng, B. ; Peverati, R. ; Pittner, J. ; Pollack, L. ; Sadayappan, P. ; Schatz, G. C. ; Shelton, W. A. ; Silverstein, D. W. ; Smith, D. M. A. ; Soares, T. A. ; Song, D. ; Swart, M. ; Taylor, H. L. ; Thomas, G. S. ; Tipparaju, V. ; Truhlar, D. G. ; Tsemekhman, K. ; Van Voorhis, T. ; Vázquez-Mayagoitia, Á. ; Verma, P. ; Villa, O. ; Vishnu, A. ; Vogiatzis, K. D. ; Wang, D. ; Weare, J. H. ; Williamson, M. J. ; Windus, T. L. ; Woliński, K. ; Wu, Q. ; Yang, C. ; Yu, Q. ; Zacharias, M. ; Zhang, Z. ; Zhao, Y.

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184102-184102 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Mardirossian, Narbe ; Head-Gordon, Martin

Molecular physics, 2017-10, Vol.115 (19), p.2315-2372 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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5
Perspective: Fundamental aspects of time-dependent density functional theory
Perspective: Fundamental aspects of time-dependent density functional theory
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Perspective: Fundamental aspects of time-dependent density functional theory

Maitra, Neepa T.

The Journal of chemical physics, 2016-06, Vol.144 (22), p.220901-220901 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Siesta: Recent developments and applications
Siesta: Recent developments and applications
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Siesta: Recent developments and applications

García, Alberto ; Papior, Nick ; Akhtar, Arsalan ; Artacho, Emilio ; Blum, Volker ; Bosoni, Emanuele ; Brandimarte, Pedro ; Brandbyge, Mads ; Cerdá, J. I. ; Corsetti, Fabiano ; Cuadrado, Ramón ; Dikan, Vladimir ; Ferrer, Jaime ; Gale, Julian ; García-Fernández, Pablo ; García-Suárez, V. M. ; García, Sandra ; Huhs, Georg ; Illera, Sergio ; Korytár, Richard ; Koval, Peter ; Lebedeva, Irina ; Lin, Lin ; López-Tarifa, Pablo ; Mayo, Sara G. ; Mohr, Stephan ; Ordejón, Pablo ; Postnikov, Andrei ; Pouillon, Yann ; Pruneda, Miguel ; Robles, Roberto ; Sánchez-Portal, Daniel ; Soler, Jose M. ; Ullah, Rafi ; Yu, Victor Wen-zhe ; Junquera, Javier

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204108-204108 [Periódico revisado por pares]

Melville: American Institute of Physics

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7
Quantum ESPRESSO toward the exascale
Quantum ESPRESSO toward the exascale
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Quantum ESPRESSO toward the exascale

Giannozzi, 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, Stefano

The Journal of chemical physics, 2020-04, Vol.152 (15), p.154105-154105 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Yihan ; Gan, Zhengting ; Epifanovsky, Evgeny ; Gilbert, Andrew T.B. ; Kussmann, Joerg ; Lange, Adrian W. ; Ghosh, Debashree ; Goldey, Matthew ; Kaliman, Ilya ; Khaliullin, Rustam Z. ; Kuś, Tomasz ; Richard, Ryan M. ; Rohrdanz, Mary A. ; Steele, Ryan P. ; Sundstrom, Eric J. ; Zuev, Dmitry ; Albrecht, Ben ; Alguire, Ethan ; Beran, Gregory J. O. ; Berquist, Eric ; Brandhorst, Kai ; Brown, Shawn T. ; Casanova, David ; Chang, Chun-Min ; Chen, Yunqing ; Chien, Siu Hung ; Closser, Kristina D. ; Crittenden, Deborah L. ; Diedenhofen, Michael ; DiStasio, Robert A. ; Dutoi, Anthony D. ; Fatehi, Shervin ; Fusti-Molnar, Laszlo ; Ghysels, An ; Golubeva-Zadorozhnaya, Anna ; Gomes, Joseph ; Hanson-Heine, Magnus W.D. ; Harbach, Philipp H.P. ; Hauser, Andreas W. ; Holden, Zachary C. ; Jagau, Thomas-C. ; Ji, Hyunjun ; Kaduk, Benjamin ; Khistyaev, Kirill ; King, Rollin A. ; Klunzinger, Phil ; Kowalczyk, Tim ; Krauter, Caroline M. ; Laurent, Adèle D. ; Levchenko, Sergey V. ; Lin, Ching Yeh ; Liu, Fenglai ; Lochan, Rohini C. ; Mao, Shan-Ping ; Marenich, Aleksandr V. ; Oana, C. Melania ; Olivares-Amaya, Roberto ; O'Neill, Darragh P. ; Parkhill, John A. ; Perrine, Trilisa M. ; Peverati, Roberto ; Prociuk, Alexander ; Russ, Nicholas J. ; Sharada, Shaama M. ; Sharma, Sandeep ; Sodt, Alexander ; Stein, Tamar ; Stück, David ; Su, Yu-Chuan ; Thom, Alex J.W. ; Tsuchimochi, Takashi ; Vanovschi, Vitalii ; Vogt, Leslie ; Vydrov, Oleg ; Wenzel, Jan ; White, Alec ; Williams, Christopher F. ; Yang, Jun ; Yeganeh, Sina ; Zhang, Igor Ying ; Zhang, Xing ; Zhao, Yan ; Chan, Garnet K.L. ; Cramer, Christopher J. ; Gordon, Mark S. ; Hehre, Warren J. ; Klamt, Andreas ; Schaefer, Henry F. ; Truhlar, Donald G. ; Xu, Xin ; Dunietz, Barry D. ; Gwaltney, Steven R. ; Kong, Jing ; Liang, WanZhen ; Ochsenfeld, Christian ; Rassolov, Vitaly A. ; Van Voorhis, Troy ; Herbert, John M. ; Krylov, Anna I. ; Gill, Peter M.W.

Molecular physics, 2015-01, Vol.113 (2), p.184-215 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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9
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Mathew, Kiran ; Sundararaman, Ravishankar ; Letchworth-Weaver, Kendra ; Arias, T A ; Hennig, Richard G

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084106-084106 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
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Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Kubas, Adam ; Hoffmann, Felix ; Heck, Alexander ; Oberhofer, Harald ; Elstner, Marcus ; Blumberger, Jochen

The Journal of chemical physics, 2014-03, Vol.140 (10), p.104105-104105 [Periódico revisado por pares]

United States: American Institute of Physics

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