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Refinado por: Base de dados/Biblioteca: Materials Research Database remover Nome da Publicação: Physical Chemistry Chemical Physics : Pccp remover
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Teale, Andrew M ; Helgaker, Trygve ; Savin, Andreas ; Adamo, Carlo ; Aradi, Bálint ; Arbuznikov, Alexei V ; Ayers, Paul W ; Baerends, Evert Jan ; Barone, Vincenzo ; Calaminici, Patrizia ; Cancès, Eric ; Carter, Emily A ; Chattaraj, Pratim Kumar ; Chermette, Henry ; Ciofini, Ilaria ; Crawford, T. Daniel ; De Proft, Frank ; Dobson, John F ; Draxl, Claudia ; Frauenheim, Thomas ; Fromager, Emmanuel ; Fuentealba, Patricio ; Gagliardi, Laura ; Galli, Giulia ; Gao, Jiali ; Geerlings, Paul ; Gidopoulos, Nikitas ; Gill, Peter M. W ; Gori-Giorgi, Paola ; Görling, Andreas ; Gould, Tim ; Grimme, Stefan ; Gritsenko, Oleg ; Jensen, Hans Jørgen Aagaard ; Johnson, Erin R ; Jones, Robert O ; Kaupp, Martin ; Köster, Andreas M ; Kronik, Leeor ; Krylov, Anna I ; Kvaal, Simen ; Laestadius, Andre ; Levy, Mel ; Lewin, Mathieu ; Liu, Shubin ; Loos, Pierre-François ; Maitra, Neepa T ; Neese, Frank ; Perdew, John P ; Pernal, Katarzyna ; Pernot, Pascal ; Piecuch, Piotr ; Rebolini, Elisa ; Reining, Lucia ; Romaniello, Pina ; Ruzsinszky, Adrienn ; Salahub, Dennis R ; Scheffler, Matthias ; Schwerdtfeger, Peter ; Staroverov, Viktor N ; Sun, Jianwei ; Tellgren, Erik ; Tozer, David J ; Trickey, Samuel B ; Ullrich, Carsten A ; Vela, Alberto ; Vignale, Giovanni ; Wesolowski, Tomasz A ; Xu, Xin ; Yang, Weitao

Physical chemistry chemical physics : PCCP, 2022-12, Vol.24 (47), p.287-28781 [Periódico revisado por pares]

England: Royal Society of Chemistry

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2
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
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A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions

Clark, Timothy ; Murray, Jane S ; Politzer, Peter

Physical chemistry chemical physics : PCCP, 2018-12, Vol.2 (48), p.376-382 [Periódico revisado por pares]

England: Royal Society of Chemistry

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3
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
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How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Hait, Diptarka ; Head-Gordon, Martin

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (30), p.19800-19810 [Periódico revisado por pares]

England: Royal Society of Chemistry

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4
Understanding specific ion effects and the Hofmeister series
Understanding specific ion effects and the Hofmeister series
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Understanding specific ion effects and the Hofmeister series

Gregory, Kasimir P ; Elliott, Gareth R ; Robertson, Hayden ; Kumar, Anand ; Wanless, Erica J ; Webber, Grant B ; Craig, Vincent S. J ; Andersson, Gunther G ; Page, Alister J

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (21), p.12682-12718 [Periódico revisado por pares]

England: Royal Society of Chemistry

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5
Diffusion-influenced reactions on non-spherical partially absorbing axisymmetric surfaces
Diffusion-influenced reactions on non-spherical partially absorbing axisymmetric surfaces
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Diffusion-influenced reactions on non-spherical partially absorbing axisymmetric surfaces

Piazza, Francesco ; Grebenkov, Denis

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (46), p.25896-2596 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical study
Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical study
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Gas-phase reactivity of CH3OH toward OH at interstellar temperatures (11.7–177.5 K): experimental and theoretical study

Ocaña, Antonio J ; Blázquez, Sergio ; Potapov, Alexey ; Ballesteros, Bernabé ; Canosa, André ; Antiñolo, María ; Vereecken, Luc ; Albaladejo, José ; Jiménez, Elena

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (13), p.6942-6957 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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7
Comparing molecules and solids across structural and alchemical space
Comparing molecules and solids across structural and alchemical space
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Comparing molecules and solids across structural and alchemical space

De, Sandip ; Bartók, Albert P ; Csányi, Gábor ; Ceriotti, Michele

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (20), p.13754-13769 [Periódico revisado por pares]

England

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8
Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration
Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration
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Metal-oxide-semiconductor based gas sensors: screening, preparation, and integration

Zhang, Jian ; Qin, Ziyu ; Zeng, Dawen ; Xie, Changsheng

Physical chemistry chemical physics : PCCP, 2017-03, Vol.19 (9), p.6313-6329 [Periódico revisado por pares]

England

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9
Carbon nitrides: synthesis and characterization of a new class of functional materials
Carbon nitrides: synthesis and characterization of a new class of functional materials
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Carbon nitrides: synthesis and characterization of a new class of functional materials

Miller, T. S ; Jorge, A. Belen ; Suter, T. M ; Sella, A ; Corà, F ; McMillan, P. F

Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (24), p.15613-15638 [Periódico revisado por pares]

England

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10
New electron delocalization tools to describe the aromaticity in porphyrinoids
New electron delocalization tools to describe the aromaticity in porphyrinoids
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New electron delocalization tools to describe the aromaticity in porphyrinoids

Casademont-Reig, Irene ; Woller, Tatiana ; Contreras-García, Julia ; Alonso, Mercedes ; Torrent-Sucarrat, Miquel ; Matito, Eduard

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (4), p.2787-2796 [Periódico revisado por pares]

England: Royal Society of Chemistry

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