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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
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)

4
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)

5
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)

6
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)

7
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)

8
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)

9
Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes a quantum chemical approach
Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes a quantum chemical approach
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Promising impact of push–pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes a quantum chemical approach

Muhammad Khalid Iqra Shafiq; Muhammad Adnan Asghar; Ataualpa Albert Carmo Braga; Saad M Alshehri; Muhammad Haroon; Muhammed Lamin Sanyang

Scientific Reports Berlin v. 13, p. 1-16 art. 20104, 2023

2023

Item não circula. Consulte sua biblioteca.(Acessar)

10
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 In Press, 2023

Oxford 2023

Item não circula. Consulte sua biblioteca.(Acessar)

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Deste Autor:

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

Neste Assunto:

  1. Química Quântica
  2. Química Teórica
  3. Físico-Química
  4. Mecânica Quântica
  5. Quantum Chemistry

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

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