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Refinado por: Nome da Publicação: The Journal Of Chemical Physics remover
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Smith, Daniel G. A. ; Lolinco, Annabelle T. ; Glick, Zachary L. ; Lee, Jiyoung ; Alenaizan, Asem ; Barnes, Taylor A. ; Borca, Carlos H. ; Di Remigio, Roberto ; Dotson, David L. ; Ehlert, Sebastian ; Heide, Alexander G. ; Herbst, Michael F. ; Hermann, Jan ; Hicks, Colton B. ; Horton, Joshua T. ; Hurtado, Adrian G. ; Kraus, Peter ; Kruse, Holger ; Lee, Sebastian J. R. ; Misiewicz, Jonathon P. ; Naden, Levi N. ; Ramezanghorbani, Farhad ; Scheurer, Maximilian ; Schriber, Jeffrey B. ; Simmonett, Andrew C. ; Steinmetzer, Johannes ; Wagner, Jeffrey R. ; Ward, Logan ; Welborn, Matthew ; Altarawy, Doaa ; Anwar, Jamshed ; Chodera, John D. ; Dreuw, Andreas ; Kulik, Heather J. ; Liu, Fang ; Martínez, Todd J. ; Matthews, Devin A. ; Schaefer, Henry F. ; Šponer, Jiří ; Turney, Justin M. ; Wang, Lee-Ping ; De Silva, Nuwan ; King, Rollin A. ; Stanton, John F. ; Gordon, Mark S. ; Windus, Theresa L. ; Sherrill, C. David ; Burns, Lori A.

The Journal of chemical physics, 2021-11, Vol.155 (20), p.204801-204801 [Periódico revisado por pares]

United States: American Institute of Physics

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2
The Molpro quantum chemistry package
The Molpro quantum chemistry package
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The Molpro quantum chemistry package

Werner, 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, Marat

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Spin chemistry
Spin chemistry
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Spin chemistry

Hore, P. J. ; Ivanov, Konstantin L. ; Wasielewski, Michael R.

The Journal of chemical physics, 2020-03, Vol.152 (12), p.120401-120401 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Compact quantum dot surface modification to enable emergent behaviors in quantum dot-DNA composites
Compact quantum dot surface modification to enable emergent behaviors in quantum dot-DNA composites
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Compact quantum dot surface modification to enable emergent behaviors in quantum dot-DNA composites

Dehankar, Abhilasha ; Porter, Thomas ; Johnson, Joshua A. ; Castro, Carlos E. ; Winter, Jessica O.

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144706-144706 [Periódico revisado por pares]

United States: American Institute of Physics

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5
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

Jonsson, Hannes

The Journal of chemical physics, 2012-09, Vol.137 (12), p.124102-124102 [Periódico revisado por pares]

United States

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6
The ORCA quantum chemistry program package
The ORCA quantum chemistry program package
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The ORCA quantum chemistry program package

Neese, Frank ; Wennmohs, Frank ; Becker, Ute ; Riplinger, Christoph

The Journal of chemical physics, 2020-06, Vol.152 (22), p.224108-224108 [Periódico revisado por pares]

Melville: American Institute of Physics

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7
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Nikiforov, Alexander ; Gamez, Jose A ; Thiel, Walter ; Huix-Rotllant, Miquel ; Filatov, Michael

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124122-124122 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Epifanovsky, Evgeny ; Gilbert, Andrew T. B. ; Feng, Xintian ; Mardirossian, Narbe ; White, Alec F. ; Coons, Marc P. ; Gan, Zhengting ; Kaliman, Ilya ; Kussmann, Jörg ; Lange, Adrian W. ; Levine, Daniel S. ; Plasser, Felix ; You, Zhi-Qiang ; Alguire, Ethan ; Andersen, Josefine H. ; Athavale, Vishikh ; Barton, Dennis ; Begam, Khadiza ; Behn, Andrew ; Carreras, Abel ; Chakraborty, Romit ; Chien, Alan D. ; Cofer-Shabica, Vale ; Dasgupta, Saswata ; de Wergifosse, Marc ; Diedenhofen, Michael ; Do, Hainam ; Fatehi, Shervin ; Goldey, Matthew ; Gulania, Sahil ; Gunina, Anastasia O. ; Jász, Ádám ; Kaduk, Benjamin ; Khistyaev, Kirill ; Klunzinger, Phil ; Koczor-Benda, Zsuzsanna ; Koh, Joong Hoon ; Kowalczyk, Tim ; Kue, Karl ; Kunitsa, Alexander ; Lefrancois, Daniel ; Lehtola, Susi ; Li, Yi-Pei ; Lin, Hung-Hsuan ; Liu, Fenglai ; Liu, Kuan-Yu ; Loipersberger, Matthias ; Manohar, Prashant ; Markovich, Thomas ; Maurer, Simon A. ; McLaughlin, Peter F. ; Menger, Maximilian F. S. J. ; Mewes, Stefanie A. ; Mullinax, J. Wayne ; Paul, Suranjan K. ; Pavošević, Fabijan ; Proynov, Emil I. ; Rask, Alan E. ; Richard, Ryan M. ; Rob, Fazle ; Scheele, Tarek ; Schneider, Matthias ; Sergueev, Nickolai ; Sharada, Shaama M. ; Skomorowski, Wojciech ; Stein, Christopher J. ; Tao, Zhen ; Tornai, Gábor J. ; Tsuchimochi, Takashi ; Veccham, Srimukh Prasad ; Wenzel, Jan ; Witte, Jon ; Yeganeh, Sina ; Zech, Alexander ; Zhang, Xing ; Zhang, Yu ; Coriani, Sonia ; DePrince, A. Eugene ; Dreuw, Andreas ; Furlani, Thomas R. ; Jagau, Thomas-C. ; Jung, Yousung ; Klamt, Andreas ; Lambrecht, Daniel S. ; McCurdy, C. William ; Neaton, Jeffrey B. ; Ochsenfeld, Christian ; Parkhill, John A. ; Peverati, Roberto ; Shao, Yihan ; Slipchenko, Lyudmila V. ; Steele, Ryan P. ; Thom, Alex J. W. ; Van Voorhis, Troy ; Wesolowski, Tomasz A. ; Whaley, K. Birgitta ; Zimmerman, Paul M. ; Head-Gordon, Martin ; Herbert, John M. ; Krylov, Anna I.

The Journal of chemical physics, 2021-08, Vol.155 (8), p.084801-084801 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Modern quantum chemistry with [Open]Molcas
Modern quantum chemistry with [Open]Molcas
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Modern quantum chemistry with [Open]Molcas

Aquilante, Francesco ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ; Delcey, Mickaël ; Fdez. Galván, Ignacio ; Ferré, Nicolas ; Freitag, Leon ; Garavelli, Marco ; Gong, Xuejun ; Knecht, Stefan ; Larsson, Ernst D. ; Lindh, Roland ; Lundberg, Marcus ; Malmqvist, Per Åke ; Nenov, Artur ; Norell, Jesper ; Odelius, Michael ; Olivucci, Massimo ; Pedersen, Thomas B. ; Pedraza-González, Laura ; Phung, Quan M. ; Pierloot, Kristine ; Reiher, Markus ; Schapiro, Igor ; Segarra-Martí, Javier ; Segatta, Francesco ; Seijo, Luis ; Sen, Saumik ; Sergentu, Dumitru-Claudiu ; Stein, Christopher J. ; Ungur, Liviu ; Vacher, Morgane ; Valentini, Alessio ; Veryazov, Valera

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214117-214117 [Periódico revisado por pares]

Melville: American Institute of Physics

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10
Essentials of relativistic quantum chemistry
Essentials of relativistic quantum chemistry
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Essentials of relativistic quantum chemistry

Liu, Wenjian

The Journal of chemical physics, 2020-05, Vol.152 (18), p.180901-180901 [Periódico revisado por pares]

United States: American Institute of Physics

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