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Refinado por: Base de dados/Biblioteca: Royal Society Of Chemistry Journals 2008- remover
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy

WEIGEND, Florian ; AHLRICHS, Reinhart

Physical chemistry chemical physics : PCCP, 2005-09, Vol.7 (18), p.3297-3305 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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2
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
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Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

DILABIO, Gino A ; JOHNSON, Erin R ; OTERO-DE-LA-ROZA, Alberto

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (31), p.12821-12828 [Periódico revisado por pares]

Cambridge: 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
Predictive theory for the combination kinetics of two alkyl radicals
Predictive theory for the combination kinetics of two alkyl radicals
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Predictive theory for the combination kinetics of two alkyl radicals

KLIPPENSTEIN, Stephen J ; GEORGIEVSKII, Yuri ; HARDING, Lawrence B

Physical chemistry chemical physics : PCCP, 2006-03, Vol.8 (10), p.1133-1147 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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5
Distributed memory parallel implementation of energies and gradients for second-order møller-plesset perturbation theory with the resolution-of-the-identity approximation
Distributed memory parallel implementation of energies and gradients for second-order møller-plesset perturbation theory with the resolution-of-the-identity approximation
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Distributed memory parallel implementation of energies and gradients for second-order møller-plesset perturbation theory with the resolution-of-the-identity approximation

HÄTTIG, Christof ; HELLWEG, Arnim ; KÖHN, Andreas

Physical chemistry chemical physics : PCCP, 2006-03, Vol.8 (10), p.1159-1169 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
Attosecond transient absorption spooktroscopy: a ghost imaging approach to ultrafast absorption spectroscopy
Attosecond transient absorption spooktroscopy: a ghost imaging approach to ultrafast absorption spectroscopy
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Attosecond transient absorption spooktroscopy: a ghost imaging approach to ultrafast absorption spectroscopy

Driver, Taran ; Li, Siqi ; Champenois, Elio G ; Duris, Joseph ; Ratner, Daniel ; Lane, Thomas J ; Rosenberger, Philipp ; Al-Haddad, Andre ; Averbukh, Vitali ; Barnard, Toby ; Berrah, Nora ; Bostedt, Christoph ; Bucksbaum, Philip H ; Coffee, Ryan ; DiMauro, Louis F ; Fang, Li ; Garratt, Douglas ; Gatton, Averell ; Guo, Zhaoheng ; Hartmann, Gregor ; Haxton, Daniel ; Helml, Wolfram ; Huang, Zhirong ; LaForge, Aaron ; Kamalov, Andrei ; Kling, Matthias F ; Knurr, Jonas ; Lin, Ming-Fu ; Lutman, Alberto A ; MacArthur, James P ; Marangos, Jon P ; Nantel, Megan ; Natan, Adi ; Obaid, Razib ; O'Neal, Jordan T ; Shivaram, Niranjan H ; Schori, Aviad ; Walter, Peter ; Li Wang, Anna ; Wolf, Thomas J. A ; Marinelli, Agostino ; Cryan, James P

Physical chemistry chemical physics : PCCP, 2020, Vol.22 (5), p.274-2712 [Periódico revisado por pares]

England: Royal Society of Chemistry

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7
Simulation of the surface structure of butylmethylimidazolium ionic liquids
Simulation of the surface structure of butylmethylimidazolium ionic liquids
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Simulation of the surface structure of butylmethylimidazolium ionic liquids

LYNDEN-BELL, R. M ; DEL POPOLO, M

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (8), p.949-954 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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8
A novel united-atom force field for imidazolium-based ionic liquids
A novel united-atom force field for imidazolium-based ionic liquids
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A novel united-atom force field for imidazolium-based ionic liquids

Liu, Zhiping ; Wu, Xiaoping ; Wang, Wenchuan

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (9), p.1096-1104 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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9
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
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Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals

SCHÜTZ, Martin ; MANBY, Frederick R

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (16), p.3349-3358 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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10
The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential
The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential
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The helium dimer potential from a combined density functional theory and symmetry-adapted perturbation theory approach using an exact exchange-correlation potential

HESSELMANN, Andreas ; JANSEN, Georg

Physical chemistry chemical physics : PCCP, 2003-01, Vol.5 (22), p.5010-5014 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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