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Refinado por: assunto: Physical And Theoretical Chemistry remover assunto: Physics, Atomic, Molecular & Chemical remover Physics remover
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1
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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2
Organosulfate Formation in Biogenic Secondary Organic Aerosol
Organosulfate Formation in Biogenic Secondary Organic Aerosol
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Organosulfate Formation in Biogenic Secondary Organic Aerosol

Surratt, Jason D ; Gómez-González, Yadian ; Chan, Arthur W. H ; Vermeylen, Reinhilde ; Shahgholi, Mona ; Kleindienst, Tadeusz E ; Edney, Edward O ; Offenberg, John H ; Lewandowski, Michael ; Jaoui, Mohammed ; Maenhaut, Willy ; Claeys, Magda ; Flagan, Richard C ; Seinfeld, John H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-09, Vol.112 (36), p.8345-8378 [Periódico revisado por pares]

United States: American Chemical Society

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3
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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4
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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5
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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6
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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7
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
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CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

Lee, Jumin ; Cheng, Xi ; Swails, Jason M ; Yeom, Min Sun ; Eastman, Peter K ; Lemkul, Justin A ; Wei, Shuai ; Buckner, Joshua ; Jeong, Jong Cheol ; Qi, Yifei ; Jo, Sunhwan ; Pande, Vijay S ; Case, David A ; Brooks, Charles L ; MacKerell, Alexander D ; Klauda, Jeffery B ; Im, Wonpil

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.405-413 [Periódico revisado por pares]

United States: American Chemical Society

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8
Three-dimensional B,N-doped graphene foam as a metal-free catalyst for oxygen reduction reaction
Three-dimensional B,N-doped graphene foam as a metal-free catalyst for oxygen reduction reaction
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Three-dimensional B,N-doped graphene foam as a metal-free catalyst for oxygen reduction reaction

YUHUA XUE ; DINGSHAN YU ; LIMING DAI ; RUIGANG WANG ; DINGQIANG LI ; ROY, Ajit ; FAN LU ; HAO CHEN ; YONG LIU ; JIA QU

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (29), p.12220-12226 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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9
Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes
Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes
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Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes

Stevens, Joanna S ; Byard, Stephen J ; Seaton, Colin C ; Sadiq, Ghazala ; Davey, Roger J ; Schroeder, Sven L M

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (3), p.1150-1160 [Periódico revisado por pares]

England

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10
Comparison of the Peroxidase-Like Activity of Unmodified, Amino-Modified, and Citrate-Capped Gold Nanoparticles
Comparison of the Peroxidase-Like Activity of Unmodified, Amino-Modified, and Citrate-Capped Gold Nanoparticles
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Comparison of the Peroxidase-Like Activity of Unmodified, Amino-Modified, and Citrate-Capped Gold Nanoparticles

Wang, Sheng ; Chen, Wei ; Liu, Ai-Lin ; Hong, Lei ; Deng, Hao-Hua ; Lin, Xin-Hua

Chemphyschem, 2012-04, Vol.13 (5), p.1199-1204 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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