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Refinado por: Base de dados/Biblioteca: Engineered Materials Abstracts remover assunto: Physics, Atomic, Molecular & Chemical remover Physics remover
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1
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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2
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

Lao, Ka Un ; Herbert, John M

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-01, Vol.119 (2), p.235-252 [Periódico revisado por pares]

United States: American Chemical Society

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3
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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4
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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5
Gas Phase Production and Loss of Isoprene Epoxydiols
Gas Phase Production and Loss of Isoprene Epoxydiols
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Gas Phase Production and Loss of Isoprene Epoxydiols

Bates, Kelvin H ; Crounse, John D ; St. Clair, Jason M ; Bennett, Nathan B ; Nguyen, Tran B ; Seinfeld, John H ; Stoltz, Brian M ; Wennberg, Paul O

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-02, Vol.118 (7), p.1237-1246 [Periódico revisado por pares]

United States: American Chemical Society

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6
Critical Comparison of Biomembrane Force Fields: Protein–Lipid Interactions at the Membrane Interface
Critical Comparison of Biomembrane Force Fields: Protein–Lipid Interactions at the Membrane Interface
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Critical Comparison of Biomembrane Force Fields: Protein–Lipid Interactions at the Membrane Interface

Sandoval-Perez, Angelica ; Pluhackova, Kristyna ; Böckmann, Rainer A

Journal of chemical theory and computation, 2017-05, Vol.13 (5), p.2310-2321 [Periódico revisado por pares]

United States: American Chemical Society

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7
Isotope-selective chemistry in the Be(S) + HOD → BeOD/BeOH + H/D reaction
Isotope-selective chemistry in the Be(S) + HOD → BeOD/BeOH + H/D reaction
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Isotope-selective chemistry in the Be(S) + HOD → BeOD/BeOH + H/D reaction

Chen, Gary K ; Xie, Changjian ; Yang, Tiangang ; Li, Anyang ; Suits, Arthur G ; Hudson, Eric R ; Campbell, Wesley C ; Guo, Hua

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (26), p.145-1411 [Periódico revisado por pares]

England: Royal Society of Chemistry

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8
Spin-flip methods in quantum chemistry
Spin-flip methods in quantum chemistry
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Spin-flip methods in quantum chemistry

Casanova, David ; Krylov, Anna I

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (8), p.4326-4342 [Periódico revisado por pares]

England: Royal Society of Chemistry

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9
Reactivity of Liquid and Semisolid Secondary Organic Carbon with Chloride and Nitrate in Atmospheric Aerosols
Reactivity of Liquid and Semisolid Secondary Organic Carbon with Chloride and Nitrate in Atmospheric Aerosols
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Reactivity of Liquid and Semisolid Secondary Organic Carbon with Chloride and Nitrate in Atmospheric Aerosols

Wang, Bingbing ; O’Brien, Rachel E ; Kelly, Stephen T ; Shilling, John E ; Moffet, Ryan C ; Gilles, Mary K ; Laskin, Alexander

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (19), p.4498-4508 [Periódico revisado por pares]

United States: American Chemical Society

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10
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Li Manni, Giovanni ; Fdez. Galván, Ignacio ; Alavi, Ali ; Aleotti, Flavia ; Aquilante, Francesco ; Autschbach, Jochen ; Avagliano, Davide ; Baiardi, Alberto ; Bao, Jie J. ; Battaglia, Stefano ; Birnoschi, Letitia ; Blanco-González, Alejandro ; Broer, Ria ; Cacciari, Roberto ; Calio, Paul B. ; Carlson, Rebecca K. ; Carvalho Couto, Rafael ; Cerdán, Luis ; Chibotaru, Liviu F. ; Chilton, Nicholas F. ; Church, Jonathan Richard ; Conti, Irene ; Coriani, Sonia ; Cuéllar-Zuquin, Juliana ; Daoud, Razan E. ; Dattani, Nike ; Decleva, Piero ; de Graaf, Coen ; De Vico, Luca ; Dobrautz, Werner ; Dong, Sijia S. ; Feng, Rulin ; Ferré, Nicolas ; Filatov(Gulak), Michael ; Gagliardi, Laura ; Garavelli, Marco ; González, Leticia ; Guan, Yafu ; Guo, Meiyuan ; Hennefarth, Matthew R. ; Hermes, Matthew R. ; Hoyer, Chad E. ; Huix-Rotllant, Miquel ; Jaiswal, Vishal Kumar ; Kaiser, Andy ; Kaliakin, Danil S. ; Khamesian, Marjan ; King, Daniel S. ; Kochetov, Vladislav ; Krośnicki, Marek ; Kumaar, Arpit Arun ; Larsson, Ernst D. ; Lehtola, Susi ; Lepetit, Marie-Bernadette ; Lischka, Hans ; Lundberg, Marcus ; Ma, Dongxia ; Mai, Sebastian ; Marquetand, Philipp ; Merritt, Isabella C. D. ; Montorsi, Francesco ; Mörchen, Maximilian ; Nenov, Artur ; Nguyen, Vu Ha Anh ; Nishimoto, Yoshio ; Olivucci, Massimo ; Padula, Daniele ; Pandharkar, Riddhish ; Phung, Quan Manh ; Plasser, Felix ; Raggi, Gerardo ; Rebolini, Elisa ; Reiher, Markus ; Roca-Sanjuán, Daniel ; Romig, Thies ; Safari, Arta Anushirwan ; Sánchez-Mansilla, Aitor ; Sand, Andrew M. ; Schapiro, Igor ; Segarra-Martí, Javier ; Segatta, Francesco ; Sergentu, Dumitru-Claudiu ; Sharma, Prachi ; Shepard, Ron ; Staab, Jakob K. ; Straatsma, Tjerk P. ; Sørensen, Lasse Kragh ; Tenorio, Bruno Nunes Cabral ; Truhlar, Donald G. ; Ungur, Liviu ; Vacher, Morgane ; Veryazov, Valera ; Voß, Torben Arne ; Weser, Oskar ; Wu, Dihua ; Yang, Xuchun ; Yarkony, David ; Zhou, Chen ; Zobel, J. Patrick ; Lindh, Roland

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.6933-6991 [Periódico revisado por pares]

United States: American Chemical Society

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