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Refinado por: assunto: Chemistry, Physical remover assunto: Quantum Theory remover
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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules
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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

Jonsson, Hannes

The Journal of chemical physics, 2012-09, Vol.137 (12), p.124102-124102 [Periódico revisado por pares]

United States

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2
Quantum mechanics in chemistry
Quantum mechanics in chemistry
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Quantum mechanics in chemistry

Melvin W. Hanna

Menlo Park, Calif. Benjamin/Cummings Pub. Co. c1981

Localização: FFCLRP - Fac. Fil. Ciên. Let. de R. Preto    (530.145 H243q3 ) e outros locais(Acessar)

3
Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory
Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory
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Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory

Marino, Tiziana ; Galano, Annia ; Russo, Nino

The journal of physical chemistry. B, 2014-09, Vol.118 (35), p.10380-10389 [Periódico revisado por pares]

United States: American Chemical Society

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4
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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5
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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6
Development of excellent long-wavelength BODIPY laser dyes with a strategy that combines extending π-conjugation and tuning ICT effect
Development of excellent long-wavelength BODIPY laser dyes with a strategy that combines extending π-conjugation and tuning ICT effect
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Development of excellent long-wavelength BODIPY laser dyes with a strategy that combines extending π-conjugation and tuning ICT effect

DAKUI ZHANG ; MARTIN, Virginia ; GARCIA-MORENO, Inmaculada ; COSTELA, Angel ; PEREZ-OJEDA, M. Eugenia ; YI XIAO

Physical chemistry chemical physics : PCCP, 2011-07, Vol.13 (28), p.13026-13033 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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7
Applications of Norrish type I and II reactions in the total synthesis of natural products: a review
Applications of Norrish type I and II reactions in the total synthesis of natural products: a review
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Applications of Norrish type I and II reactions in the total synthesis of natural products: a review

Majhi, Sasadhar

Photochemical & photobiological sciences, 2021-10, Vol.20 (10), p.1357-1378 [Periódico revisado por pares]

Cham: Springer International Publishing

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8
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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9
Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2
Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2
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Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

Zhou, Changjie ; Yang, Weihuang ; Zhu, Huili

The Journal of chemical physics, 2015-06, Vol.142 (21), p.214704-214704 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Sp2 C-Dominant N-Doped Carbon Sub-micrometer Spheres with a Tunable Size: A Versatile Platform for Highly Efficient Oxygen-Reduction Catalysts
Sp2 C-Dominant N-Doped Carbon Sub-micrometer Spheres with a Tunable Size: A Versatile Platform for Highly Efficient Oxygen-Reduction Catalysts
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Sp2 C-Dominant N-Doped Carbon Sub-micrometer Spheres with a Tunable Size: A Versatile Platform for Highly Efficient Oxygen-Reduction Catalysts

Ai, Kelong ; Liu, Yanlan ; Ruan, Changping ; Lu, Lehui ; Lu, Gaoqing (Max)

Advanced materials (Weinheim), 2013-02, Vol.25 (7), p.998-1003 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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