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Refinado por: assunto: Physics remover assunto: Physics, Atomic, Molecular & Chemical remover
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11
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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12
Size Matters in the Water Uptake and Hygroscopic Growth of Atmospherically Relevant Multicomponent Aerosol Particles
Size Matters in the Water Uptake and Hygroscopic Growth of Atmospherically Relevant Multicomponent Aerosol Particles
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Size Matters in the Water Uptake and Hygroscopic Growth of Atmospherically Relevant Multicomponent Aerosol Particles

Laskina, Olga ; Morris, Holly S ; Grandquist, Joshua R ; Qin, Zhen ; Stone, Elizabeth A ; Tivanski, Alexei V ; Grassian, Vicki H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (19), p.4489-4497 [Periódico revisado por pares]

United States: American Chemical Society

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13
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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14
Physical Chemistry of Environmental Interfaces and the Environment in Physical ChemistryA Career Perspective
Physical Chemistry of Environmental Interfaces and the Environment in Physical ChemistryA Career Perspective
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Physical Chemistry of Environmental Interfaces and the Environment in Physical ChemistryA Career Perspective

Grassian, Vicki H.

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-08, Vol.126 (30), p.4874-4880 [Periódico revisado por pares]

American Chemical Society

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15
Structure of the SARS-CoV‑2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence
Structure of the SARS-CoV‑2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence
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Structure of the SARS-CoV‑2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence

Vankadari, Naveen ; Jeyasankar, Nandhini Nisha ; Lopes, Wilma Jerom

The journal of physical chemistry letters, 2020-11, Vol.11 (22), p.9659-9668 [Periódico revisado por pares]

United States: American Chemical Society

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16
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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17
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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18
Actinide sulfides in the gas phase: experimental and theoretical studies of the thermochemistry of AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm)
Actinide sulfides in the gas phase: experimental and theoretical studies of the thermochemistry of AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm)
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Actinide sulfides in the gas phase: experimental and theoretical studies of the thermochemistry of AnS (An = Ac, Th, Pa, U, Np, Pu, Am and Cm)

PEREIRA, Cláudia C. L ; MARSDEN, Colin J ; MARCALO, Joaquim ; GIBSON, John K

Physical chemistry chemical physics : PCCP, 2011-07, Vol.13 (28), p.12940-12958 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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19
Low-temperature combustion chemistry of biofuels: pathways in the initial low-temperature (550 K―750 K) oxidation chemistry of isopentanol
Low-temperature combustion chemistry of biofuels: pathways in the initial low-temperature (550 K―750 K) oxidation chemistry of isopentanol
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Low-temperature combustion chemistry of biofuels: pathways in the initial low-temperature (550 K―750 K) oxidation chemistry of isopentanol

WELZ, Oliver ; ZADOR, Judit ; TAATJES, Craig A ; SAVEE, John D ; NG, Martin Y ; MELONI, Giovanni ; FERNANDES, Ravi X ; SHEPS, Leonid ; SIMMONS, Blake A ; SOON LEE, Taek ; OSBORN, David L

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (9), p.3112-3127 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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20
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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