Results 231 to 240 of about 17,630 (246)
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Automation of NLO Computations
2016In this chapter, we present a brief introduction to the MadGraph5_aMC@NLO [1] framework, which is the first public code to perform NLO level computation and match to parton shower automatically. For the users who are interested in the details, we suggest them to read our recent publication Ref. [1].
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Journal of Theoretical and Computational Chemistry, 2020
We have explored detailed linear and nonlinear optical properties of push-pull systems bearing thienothiophene and dithienothiophene spacers. By using density functional theory (DFT), frequency-dependent strategies were applied to examine the polarizability ([Formula: see text] and hyperpolarizability ([Formula: see text] and [Formula: see text].
Sagar B. Yadav, Nagaiyan Sekar
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We have explored detailed linear and nonlinear optical properties of push-pull systems bearing thienothiophene and dithienothiophene spacers. By using density functional theory (DFT), frequency-dependent strategies were applied to examine the polarizability ([Formula: see text] and hyperpolarizability ([Formula: see text] and [Formula: see text].
Sagar B. Yadav, Nagaiyan Sekar
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NLO Computations and Automation Philosophy
2016In this chapter, we will give a brief introduction to the relevant background of the second part. It consists of three aspects. After we present some general remarks in Sect. 7.1, we will introduce the basic concepts of NLO computations, including IR and ultraviolet (UV) divergences cancellations. Finally, we will emphasize the automation philosophy.
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Pramana, 2017
In the present work, we have reported a theoretical study on molecular structure and vibrational spectra of organic nonlinear optical 2-aminopyridinium p-toluenesulphonate (APPTS). The molecular geometry, electrostatic potential surface and vibrational wave numbers with Raman intensities and infrared absorption intensities in the ground state have been
Mahesh Pal Singh Yadav, Anuj kumar
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In the present work, we have reported a theoretical study on molecular structure and vibrational spectra of organic nonlinear optical 2-aminopyridinium p-toluenesulphonate (APPTS). The molecular geometry, electrostatic potential surface and vibrational wave numbers with Raman intensities and infrared absorption intensities in the ground state have been
Mahesh Pal Singh Yadav, Anuj kumar
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The Journal of Physical Chemistry A, 2011
In this study we combined QM calculations and NMR measurements to understand at a detailed level the complex interplay of structural/electronic properties with the effects of the solvent in the NLO activity of push-pull systems, quantified in terms of variations of the static hyperpolarizability.
A. MARINI +4 more
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In this study we combined QM calculations and NMR measurements to understand at a detailed level the complex interplay of structural/electronic properties with the effects of the solvent in the NLO activity of push-pull systems, quantified in terms of variations of the static hyperpolarizability.
A. MARINI +4 more
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AIP Conference Proceedings, 2008
NIR FT‐Raman and FT‐IR spectra of the non linear optic (NLO) material, Bis (4‐Nitrophenyl) carbonate (BNPC) have been recorded and analyzed. Ab initio quantum chemical computations have been performed at HF/6‐31G(d) level to compute the optimized geometry, vibrational wavenumbers, intensities and first hyperpolarizability.
Pillai Indu Ramachandra +5 more
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NIR FT‐Raman and FT‐IR spectra of the non linear optic (NLO) material, Bis (4‐Nitrophenyl) carbonate (BNPC) have been recorded and analyzed. Ab initio quantum chemical computations have been performed at HF/6‐31G(d) level to compute the optimized geometry, vibrational wavenumbers, intensities and first hyperpolarizability.
Pillai Indu Ramachandra +5 more
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Organic Electronics, 2019
Abstract Functionalized photochromic materials have attracted a growing interest during the last few decades since they are promising materials to be used in optoelectronics and photonics. In this paper, the results of the nonlinear optical (NLO) investigation (second and third harmonic generation) of spin deposited high-quality thin films of ...
Guichaoua, Dominique +7 more
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Abstract Functionalized photochromic materials have attracted a growing interest during the last few decades since they are promising materials to be used in optoelectronics and photonics. In this paper, the results of the nonlinear optical (NLO) investigation (second and third harmonic generation) of spin deposited high-quality thin films of ...
Guichaoua, Dominique +7 more
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Journal of Molecular Structure, 2013
Abstract FT-Raman and IR spectra of the biologically active molecule N-(p-methoxybenzylidene)aniline (NpMBA) have been recorded and analyzed. The molecular geometry of the title compound in the ground state have been calculated by density functional theory (DFT) with 6-31+G(d) and 6-311++G(d, p) basis sets.
V. Balachandran +3 more
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Abstract FT-Raman and IR spectra of the biologically active molecule N-(p-methoxybenzylidene)aniline (NpMBA) have been recorded and analyzed. The molecular geometry of the title compound in the ground state have been calculated by density functional theory (DFT) with 6-31+G(d) and 6-311++G(d, p) basis sets.
V. Balachandran +3 more
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Journal of Photochemistry and Photobiology A: Chemistry, 2023
Fazilat Bano +7 more
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Fazilat Bano +7 more
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Computational profiling of optical and NLO properties of diisopropylammonium perchlorate
Solid State CommunicationsEkramul Kabir, Mamataj Khatun
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