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Homogeneous catalytic CO2 hydrogenation by [Fe]-hydrogenase bioinspired complexes a computational study
Homogeneous catalytic CO2 hydrogenation by [Fe]-hydrogenase bioinspired complexes a computational study
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Homogeneous catalytic CO2 hydrogenation by [Fe]-hydrogenase bioinspired complexes a computational study

Vânia Martins Ramos Antonio Gustavo Sampaio de Oliveira Filho; Ana Paula de Lima Batista

The Journal of Physical Chemistry A Washington v. 126, n. 13, p. 2082-2090, 2022

Washington 2022

Localização: FFCLRP - Fac. Fil. Ciên. Let. de R. Preto    (pcd 3088534 Acervo Digital )(Acessar)

2
Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate
Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate
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Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate

Horn, Hans W ; Jones, Gavin O ; Wei, DiDi S ; Fukushima, Kazuki ; Lecuyer, Julien M ; Coady, Daniel J ; Hedrick, James L ; Rice, Julia E

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (51), p.12389-12398 [Periódico revisado por pares]

United States: American Chemical Society

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3
Visible-Light Activation of the Bimetallic Chromophore–Catalyst Dyad: Analysis of Transient Intermediates and Reactivity toward Organic Sulfides
Visible-Light Activation of the Bimetallic Chromophore–Catalyst Dyad: Analysis of Transient Intermediates and Reactivity toward Organic Sulfides
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Visible-Light Activation of the Bimetallic Chromophore–Catalyst Dyad: Analysis of Transient Intermediates and Reactivity toward Organic Sulfides

Senthil Murugan, Krishnan ; Rajendran, Thangamuthu ; Balakrishnan, Gopalakrishnan ; Ganesan, Muniyandi ; Sivasubramanian, Veluchamy Kamaraj ; Sankar, Jeyaraman ; Ilangovan, Andivelu ; Ramamurthy, Perumal ; Rajagopal, Seenivasan

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-06, Vol.118 (25), p.4451-4463 [Periódico revisado por pares]

United States: American Chemical Society

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4
How Is Acetylcholinesterase Phosphonylated by Soman? An Ab Initio QM/MM Molecular Dynamics Study
How Is Acetylcholinesterase Phosphonylated by Soman? An Ab Initio QM/MM Molecular Dynamics Study
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How Is Acetylcholinesterase Phosphonylated by Soman? An Ab Initio QM/MM Molecular Dynamics Study

Sirin, Gulseher Sarah ; Zhang, Yingkai

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-10, Vol.118 (39), p.9132-9139 [Periódico revisado por pares]

United States: American Chemical Society

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5
Prebiotic Chemistry within a Simple Impacting Icy Mixture
Prebiotic Chemistry within a Simple Impacting Icy Mixture
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Prebiotic Chemistry within a Simple Impacting Icy Mixture

Goldman, Nir ; Tamblyn, Isaac

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (24), p.5124-5131 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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6
Computational Study of Chain Transfer to Monomer Reactions in High-Temperature Polymerization of Alkyl Acrylates
Computational Study of Chain Transfer to Monomer Reactions in High-Temperature Polymerization of Alkyl Acrylates
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Computational Study of Chain Transfer to Monomer Reactions in High-Temperature Polymerization of Alkyl Acrylates

Moghadam, Nazanin ; Liu, Shi ; Srinivasan, Sriraj ; Grady, Michael C ; Soroush, Masoud ; Rappe, Andrew M

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (12), p.2605-2618 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study
Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study
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Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study

Wu, Yin ; Genest, Alexander ; Rösch, Notker

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-04, Vol.118 (16), p.3004-3013 [Periódico revisado por pares]

United States: American Chemical Society

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8
Density Functional Theory Study of the Mechanisms of Iron-Catalyzed Cross-Coupling Reactions of Alkyl Grignard Reagents
Density Functional Theory Study of the Mechanisms of Iron-Catalyzed Cross-Coupling Reactions of Alkyl Grignard Reagents
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Density Functional Theory Study of the Mechanisms of Iron-Catalyzed Cross-Coupling Reactions of Alkyl Grignard Reagents

Ren, Qinghua ; Guan, Shuhui ; Jiang, Feng ; Fang, Jianhui

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (4), p.756-764 [Periódico revisado por pares]

United States: American Chemical Society

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9
Probing the electronic and structural properties of the niobium trimer cluster and its mono- and dioxides: Nb3On- and Nb3On (n = 0-2)
Probing the electronic and structural properties of the niobium trimer cluster and its mono- and dioxides: Nb3On- and Nb3On (n = 0-2)
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Probing the electronic and structural properties of the niobium trimer cluster and its mono- and dioxides: Nb3On- and Nb3On (n = 0-2)

Zhai, Hua-Jin ; Wang, Bin ; Huang, Xin ; Wang, Lai-Sheng

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (16), p.3866-3875 [Periódico revisado por pares]

United States: American Chemical Society

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10
DFT Functional Benchmarking on the Energy Splitting of Chromium Spin States and Mechanistic Study of Acetylene Cyclotrimerization over the Phillips Cr(II)/Silica Catalyst
DFT Functional Benchmarking on the Energy Splitting of Chromium Spin States and Mechanistic Study of Acetylene Cyclotrimerization over the Phillips Cr(II)/Silica Catalyst
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DFT Functional Benchmarking on the Energy Splitting of Chromium Spin States and Mechanistic Study of Acetylene Cyclotrimerization over the Phillips Cr(II)/Silica Catalyst

Liu, Zhen ; Cheng, Ruihua ; He, Xuelian ; Wu, Xiaojun ; Liu, Boping

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-07, Vol.116 (28), p.7538-7549 [Periódico revisado por pares]

United States: American Chemical Society

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Deste Autor:

  1. Ramos, V
  2. Oliveira Filho, A
  3. Batista, A

Neste Assunto:

  1. Physics, Atomic, Molecular & Chemical
  2. Physical Sciences
  3. Physics
  4. Chemistry
  5. Science & Technology

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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