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1
Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour
Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour
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Theoretical approach towards benzodithiophene-based chromophores with extended acceptors for prediction of efficient nonlinear optical behaviour

Muhammad Khalid Rabia Maqsood; Iqra Shafiq; Rabia Baby; Muhammad Adnan Asghar; Sarfraz Ahmed; Saad M Alshehri; Ataualpa Albert Carmo Braga

Arabian Journal for Science and Engineering Heidelberg v. 49, p. 339–359, 2024

Heidelberg 2024

Item não circula. Consulte sua biblioteca.(Acessar)

2
Frontiers in Quantum Science and Technology
Frontiers in Quantum Science and Technology
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Frontiers in Quantum Science and Technology

Fedor Jelezko Diogo de Oliveira Soares Pinto

Lausanne Frontiers Research Foundation 2024

Localização: IFSC - Inst. Física de São Carlos    (PROD035779 )(Acessar)

3
Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials experimental and DFT approach
Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials experimental and DFT approach
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Facile synthesis, spectroscopic and nonlinear optical insights of Hydrazinyl-based functional materials experimental and DFT approach

Hasnain Mehmood Tashfeen Akhtar; Muhammad Haroon; Muhammad khalid; Simon Woodward; Iqra Shafiq; Ataualpa Albert Carmo Braga; Norah Alhokbany

Polycyclic Aromatic Compounds Oxford v. 44, n. 5, p. 3456–3475, 2024

Oxford 2024

Item não circula. Consulte sua biblioteca.(Acessar)

4
Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil
Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil
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Quantum-chemistry study of the Photophysical properties of 4-thiouracil and comparisons with 2-thiouracil

Miriam Navarrete Miguel Angelo Giussani; Mercedes Rubio; Martial Boggio Pasqua; Antonio Carlos Borin; Daniel Raca Sanjuan

Journal of Physical Chemistry A Washington v. 128, n. 12, p. 2273–2285, 2024

Washington 2024

Item não circula. Consulte sua biblioteca.(Acessar)

5
Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations
Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations
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Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations

Patrick Rodrigues Batista Lucas Colucci Ducati; Jochen Autschbach

Journal of Chemical Physics Melville v. 160, p. 1-13 art. 114307, 2024

Melville 2024

Item não circula. Consulte sua biblioteca.(Acessar)

6
Acid selenites as new selenium precursor for CdSe quantum dot synthesis
Acid selenites as new selenium precursor for CdSe quantum dot synthesis
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Acid selenites as new selenium precursor for CdSe quantum dot synthesis

João B. Souza Junior Beatriz Mouriño; Marcelo Henrique Gehlen; Daniel Angeli de Moraes; Jefferson Bettini; Laudemir Carlos Varanda

Heliyon London: Elsevier Ltd v.10, p.e23837, 2024

London 2024

Localização: IQSC - Inst. Química de São Carlos    (P20870 )(Acessar)

7
Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives the effect of methoxy group by a experimental and theoretical point of view
Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives the effect of methoxy group by a experimental and theoretical point of view
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Tuning the linear optical properties and two-photon absorption on the cinnamylideneacetophenone derivatives the effect of methoxy group by a experimental and theoretical point of view

Carlos Henrique Domingues dos Santos André Gasparotto Pelosi; João Victor Pereira Valverde; Leandro Henrique Zucolotto Cocca; Diana Cláudia Gouveia Alves Pinto; Maria do Amparo Ferreira Faustino; Cleber Renato Mendonça; Daniel Luiz da Silva; Leonardo De Boni

Journal of Photochemistry and Photobiology A Amsterdam v. 453, p. 115648-1-115648-8 + supplementary data, Aug. 2024

Amsterdam 2024

Localização: IFSC - Inst. Física de São Carlos    (PROD035785 )(Acessar)

8
A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores
A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores
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A theoretical approach for exploration of non-linear optical amplification of fused azacycle donor based thiophene polymer functionalized chromophores

Iqra Shafiq Ume Habiba Ishaque; Muhammad Khalid; Ataualpa Albert Carmo Braga; Muhammad Adnan Asghar; Saad M Alshehri; Sarfraz Ahmed; Suvash Chandra Ojha

Journal of Saudi Chemical Society Amsterdam v. 27, p. 1-16 art. 101707, 2023

Amsterdam 2023

Item não circula. Consulte sua biblioteca.(Acessar)

9
A comprehensive benchmark investigation of quantum chemical methods for carbocations
A comprehensive benchmark investigation of quantum chemical methods for carbocations
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A comprehensive benchmark investigation of quantum chemical methods for carbocations

Marcelo T. de Oliveira Júlia M. A Alves; Natália Lussari Vrech; Ataualpa Albert Carmo Braga; Cristina A Barboza

Physical Chemistry Chemical Physics Cambridge v. 25, n. 3, p. 1903–1922, 2023

Cambridge 2023

Item não circula. Consulte sua biblioteca.(Acessar)

10
Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors efficient organic solar cells
Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors efficient organic solar cells
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Photovoltaic response promoted via intramolecular charge transfer in pyrazoline-based small molecular acceptors efficient organic solar cells

Muhammad Khalid Ayesha Mustafa; Sarfraz Ahmed; Muhammad Adnan Asghar; Tansir Ahamad; Ataualpa Albert Carmo Braga; Suvash Chandra Ojha

Arabian Journal of Chemistry Amsterdam v. 16, p. 1-15 art. 105271, 2023

Amsterdam 2023

Item não circula. Consulte sua biblioteca.(Acessar)

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Deste Autor:

  1. Silva, A
  2. Canuto, S
  3. Haiduke, R
  4. Trsic, M
  5. Borin, A

Neste Assunto:

  1. Química Quântica
  2. Físico-Química
  3. Química Teórica
  4. Mecânica Quântica
  5. Método De Monte Carlo

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

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