Log in

Relevant bibliographies by topics / NLO Computation / Journal articles

To see the other types of publications on this topic, follow the link: NLO Computation.

Journal articles on the topic 'NLO Computation'

Author: Grafiati

Published: 9 March 2023

Last updated: 31 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'NLO Computation.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Mulyawan, R. G., A. Salam та I. Fachruddin. "Bootstrapping Energy-Energy Correlation in Planar 𝓝 = 4 Supersymmetric Yang-Mills". Journal of Physics: Conference Series 2377, № 1 (2022): 012049. http://dx.doi.org/10.1088/1742-6596/2377/1/012049.

Full text

Abstract:

The two-point energy flow correlation, alternatively dubbed the energy-energy correlation (EEC), is a class of conformal field theory observable in the maximally supersymmetric Yang-Mills theory (𝓝 = 4) related to the event shapes in scattering experiments. It has been calculated up to the next-to-leading order (NLO) recently, showcasing the simplicity of the correlation function. This paper calculates the EEC using an approach based on its polylogarithmic functions. Using the amplitude bootstrap method, two ansatzes are made for the energy flow operators, namely the polylogarithm ansatz craft

APA, Harvard, Vancouver, ISO, and other styles

2

More, S., O. Patil, S. Chillargikar, D. Lalasangi, and S. M. Hanagodimath. "DFT-Based Quantum Chemical Analysis of Coumarin Derivatives." Nucleus 62, no. 1 (2025): 37–46. https://doi.org/10.71330/thenucleus.2025.1445.

Full text

Abstract:

The goal of the current work is to use density functional theory (DFT) at the B3LYP level of theory, using a basis set of 6-311++G (d, p), to comprehend the physical and chemical characteristics of 6-Methoxy-4-(4-nitro-phenoxy methyl)-chromen-2-one (6MNPM) and 1-(4-nitro-phenoxy methyl)-benzo[f]-chromen-3-one (4NPMB) of coumarin derivatives. Bond lengths and bond angles, two geometrical parameters, are calculated for coumarin derivatives. We have estimated the frontier molecular orbitals (FMO). Furthermore, to shed light on the stability and chemical reactivity of coumarin derivatives, the glo

APA, Harvard, Vancouver, ISO, and other styles

3

Janjua, Muhammad Ramzan Saeed Ashraf, Zain Hassan Yamani, Saba Jamil, et al. "First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds." Australian Journal of Chemistry 69, no. 4 (2016): 467. http://dx.doi.org/10.1071/ch15402.

Full text

Abstract:

In this study, density functional theory and time-dependent density functional theory are used to determine how the size of π-conjugated system influences the absorption spectra and non-linear optical (NLO) properties of dyes. Double and triple bonds, as well the benzene rings, are used in conjugated systems. The results of the theoretical computation show that the absorption spectra are gradually broadened and red-shifted with increases in the conjugation length. Theoretical examination of the NLO properties was performed on the key parameters of polarizability and hyperpolarizability. A nota

APA, Harvard, Vancouver, ISO, and other styles

4

Hu, Ao, Guoyi Yu, Qianjin Wang, et al. "Efficient Hardware Accelerator Design of Non-Linear Optimization Correlative Scan Matching Algorithm in 2D LiDAR SLAM for Mobile Robots." Sensors 22, no. 22 (2022): 8947. http://dx.doi.org/10.3390/s22228947.

Full text

Abstract:

Simultaneous localization and mapping (SLAM) is the major solution for constructing or updating a map of an unknown environment while simultaneously keeping track of a mobile robot’s location. Correlative Scan Matching (CSM) is a scan matching algorithm for obtaining the posterior distribution probability for the robot’s pose in SLAM. This paper combines the non-linear optimization algorithm and CSM algorithm into an NLO-CSM (Non-linear Optimization CSM) algorithm for reducing the computation resources and the amount of computation while ensuring high calculation accuracy, and it presents an e

APA, Harvard, Vancouver, ISO, and other styles

5

KARAKAŞ, ASLI, ZİYA ERDEM KOÇ, MICHAELA FRIDRICHOVÁ, PETR NĚMEC, and JAN KROUPA. "THE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS." Journal of Theoretical and Computational Chemistry 11, no. 01 (2012): 209–21. http://dx.doi.org/10.1142/s0219633612500149.

Full text

Abstract:

p-nitrophenylazoaniline (1) belongs to the family of compounds with conjugated bonds and delocalized π-electrons, structurally similar to the well known push-pull compound Disperse Red 1 (DR1).1 Due to the assembly of the molecule, nonlinear optical (NLO) properties are expectable and can be more or less accurately predicted. To estimate the potential for second-order NLO properties, the electric dipole moment (μ), dispersion-free dipole polarizabilities (α) and first hyperpolarizabilities (β) have been determined by density functional theory (DFT) quantum chemical calculations at B3LYP/ 6-311

APA, Harvard, Vancouver, ISO, and other styles

6

Pittau, R. "Recent news and results in the computation of NLO processes with new techniques." Fortschritte der Physik 59, no. 11-12 (2011): 1066–69. http://dx.doi.org/10.1002/prop.201100056.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Strickland, Michael. "Non-equilibrium evolution of quarkonium in medium in the open quantum system approach." EPJ Web of Conferences 274 (2022): 01003. http://dx.doi.org/10.1051/epjconf/202227401003.

Full text

Abstract:

In this proceedings contribution, I review recent work that aims to provide a more comprehensive and systematic understanding of bottomonium dynamics in the quark-gluon plasma using an open quantum system (OQS) approach that is applied in the framework of the potential non-relativistic QCD (pNRQCD) effective field theory and coupled to realistic hydrodynamical backgrounds that have been tuned to soft hadron observables. I review how the computation of bottomonium suppression can be reduced to solving a Gorini- Kossakowski-Sudarshan-Lindblad (GKSL) equation for the evolution of the bb̅ reduced

APA, Harvard, Vancouver, ISO, and other styles

8

Massaro, D., C. Arina, J. Heisig, F. Maltoni, and O. Mattelaer. "Studying dark matter with MadDM: lines and loops." Journal of Physics: Conference Series 2156, no. 1 (2021): 012073. http://dx.doi.org/10.1088/1742-6596/2156/1/012073.

Full text

Abstract:

Abstract Automated tools for the computation of amplitudes and cross sections have become the backbone of phenomenological studies beyond the standard model. We present the latest developments in MadDM, a calculator of dark-matter observables based on MadGraph5_aMC@NLO. The new version enables the fully automated computation of loop-induced annihilation processes, relevant for indirect detection of dark matter. Of particular interest is the direct annihilation into photons, γγ, γX. These processes lead to monochromatic gamma-ray lines that are smoking-gun signatures for dark-matter annihilatio

APA, Harvard, Vancouver, ISO, and other styles

9

Balachandran, V., G. Santhi, V. Karpagam, and A. Lakshmi. "DFT computation and spectroscopic analysis of N-(p-methoxybenzylidene)aniline, a potentially useful NLO material." Journal of Molecular Structure 1047 (September 2013): 249–61. http://dx.doi.org/10.1016/j.molstruc.2013.05.021.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Bano, Fazilat, Junaid Yaqoob, Riaz Hussain, et al. "Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics." Journal of Photochemistry and Photobiology A: Chemistry 442 (August 2023): 114810. http://dx.doi.org/10.1016/j.jphotochem.2023.114810.

Full text

APA, Harvard, Vancouver, ISO, and other styles

11

Kumar, Mohit, Gautam Jaiswar, Mohd Afzal, et al. "Quantum Computational, Spectroscopic (FT-IR, FT-Raman, NMR, and UV–Vis) Hirshfeld Surface and Molecular Docking-Dynamics Studies on 5-Hydroxymethyluracil (Monomer and Trimer)." Molecules 28, no. 5 (2023): 2116. http://dx.doi.org/10.3390/molecules28052116.

Full text

Abstract:

For many decades, uracil has been an antineoplastic agent used in combination with tegafur to treat various human cancers, including breast, prostate, and liver cancer. Therefore, it is necessary to explore the molecular features of uracil and its derivatives. Herein, the molecule’s 5-hydroxymethyluracil has been thoroughly characterized by NMR, UV–Vis, and FT-IR spectroscopy by means of experimental and theoretical analysis. Density functional theory (DFT) using the B3LYP method at 6-311++G(d,p) was computed to achieve the optimized geometric parameters of the molecule in the ground state. Fo

APA, Harvard, Vancouver, ISO, and other styles

12

Halim, Shimaa Abdel, and Magdy A. Ibrahim. "Simple quantum computation composition, DFT modeling, spectroscopic characterization, and charge, NLO analysis of the novel pyridopyrimidineamide." Journal of Molecular Structure 1251 (March 2022): 132020. http://dx.doi.org/10.1016/j.molstruc.2021.132020.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Sainudeen, Zuhail, and Paresh Chandra Ray. "Nonlinear optical properties of ionic NLO chromophores: An attempt to bridge the gap between computation and experiment." International Journal of Quantum Chemistry 105, no. 4 (2005): 348–58. http://dx.doi.org/10.1002/qua.20710.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Bodapati, Ramakrishna, Chakradhar Sahoo, Mahesh Gudem, and Samar K. Das. "Mononuclear Ru(II) Complexes of an Arene and Asymmetrically Substituted 2,2′-Bipyridine Ligands: Photophysics, Computation, and NLO Properties." Inorganic Chemistry 58, no. 17 (2019): 11470–79. http://dx.doi.org/10.1021/acs.inorgchem.9b01235.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Kuday, Ayşe Elçi̇boğa, Ferhat Özok, and Erdinç Ulaş Saka. "Probing dark matter via effective field theory approach." International Journal of Geometric Methods in Modern Physics 17, no. 02 (2020): 2050028. http://dx.doi.org/10.1142/s0219887820500280.

Full text

Abstract:

We analyze dark matter in most general form of effective field theory approach. To examine the interactions between the weakly interacting massive particles (WIMPs) and the Standard Model (SM) particles, we use the six-dimensional EFT mediated by new physics scale [Formula: see text] at tree level. After implementing a new effective field theory model in FeynRules [FeynRules 2.0 A complete toolbox for tree-level phenomenology, Comput. Phys. Comm. 185(8) (2014) 2250–2300] We investigate the theory and constrain the theory by using relic density generated by MadDM [MadDM v.3.0: A Comprehensive t

APA, Harvard, Vancouver, ISO, and other styles

16

Janjua, Muhammad Ramzan Saeed Ashraf. "First theoretical framework of di-substituted donor moieties of triphenylamine and carbazole for NLO properties: quantum paradigms of interactive molecular computation." Molecular Simulation 43, no. 18 (2017): 1539–45. http://dx.doi.org/10.1080/08927022.2017.1332413.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Fadhul, Zainab S. M. M. M., Eman A. H. F. Ali, Shivaraj R. Maidur, Parutagouda Shankaragouda Patil, M. Shkir, and Fryad Z. Henari. "Thermally induced optical nonlinearity and optical power limiting action of 2,4,5-trimethoxy-4′-nitrochalcone under CW laser regime." Journal of Nonlinear Optical Physics & Materials 27, no. 01 (2018): 1850012. http://dx.doi.org/10.1142/s0218863518500121.

Full text

Abstract:

In the present work, we report the results of thermally induced third-order nonlinear optical (NLO) properties of 2,4,5-trimethoxy-4[Formula: see text]-nitrochalcone (abbreviated as 2,4,5TMNC) investigated by [Formula: see text]-scan technique using continuous wave (CW) Argon ion laser at a wavelength of 488[Formula: see text]nm with adjusted power ranging from 2.5[Formula: see text]mW to 20[Formula: see text]mW. The experiments were performed by varying the concentration of the molecules in solution. The sample demonstrated strong reverse saturable absorption (RSA) and self-defocusing effect

APA, Harvard, Vancouver, ISO, and other styles

18

Sukanya, R., D. Aruldhas, I. Hubert Joe, and S. Balachandran. "Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach." Journal of Molecular Structure 1253 (April 2022): 132273. http://dx.doi.org/10.1016/j.molstruc.2021.132273.

Full text

APA, Harvard, Vancouver, ISO, and other styles

19

Venkatesan, Perumal, Subbiah Thamotharan, Andivelu Ilangovan, Hongze Liang, and Tom Sundius. "Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 153 (January 2016): 625–36. http://dx.doi.org/10.1016/j.saa.2015.09.002.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Singh, Pratibha, Amit Kumar, Reena, et al. "Vibrational spectroscopic characterization, electronic absorption, optical nonlinearity computation and terahertz investigation of (2E) 3-(4-ethoxyphenyl)-1-(3-bromophenyl) prop-2-en-1-one for NLO device fabrication." Journal of Molecular Structure 1198 (December 2019): 126909. http://dx.doi.org/10.1016/j.molstruc.2019.126909.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Gobinath, E., and R. John Xavier. "Quantum chemical computations, vibrational spectroscopic studies, NLO and NBO/NLMO analysis of o-chlorobenzohydrazide." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 129 (August 2014): 14–21. http://dx.doi.org/10.1016/j.saa.2014.03.026.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Balaji, N., M. R. Kannan, Y. Sheeba Sherlin, and T. Vijayakumar. "Quantum Chemical Computations of an Efficient Push-Pull NLO Chromophore 3-[4-Nitrophenyl Azo]- 9H- Carbazole-9-Ethanol." IOP Conference Series: Materials Science and Engineering 1219, no. 1 (2022): 012023. http://dx.doi.org/10.1088/1757-899x/1219/1/012023.

Full text

Abstract:

Abstract Electric-optic (EO) materials are being explored for applications ranging from fiber and satellite telecommunications, optical gyroscopes, to photonic detection of radar etc. Dipolar push-pull Organic chromophores that exhibit extended π-conjugation, in particular, show enhanced second order NLO properties. The present investigation reports the quantum chemical computations of the high efficiency push-pull NLO molecule 3-[(4-Nitrophenyl Azo)] - 9H-Carbazole-9-Ethanol (NPACE). The organic push-pull molecule is optimized in gaseous and in various solvent condition using Exchange correla

APA, Harvard, Vancouver, ISO, and other styles

23

Tasheh, Stanley Numbonui, Nyiang Kennet Nkungli, Charly Tedjeuguim Tsapi, Dodo Lydie Ajifac, and Julius Numbonui Ghogomu. "Computational Evaluation of the Structural, Topological, and Solvent Effects on the Nonlinear Optical Properties of 1-Methylurea Butanedioic Acid Crystal." Journal of Chemistry 2024 (May 11, 2024): 1–12. http://dx.doi.org/10.1155/2024/9307714.

Full text

Abstract:

In silico investigation of the effects of a molecule’s framework and surroundings on its nonlinear optical (NLO) response is still an active topic of study in the fields of photonics and optoelectronics. NLO materials play a crucial role in modern photonics and optoelectronic technologies. Presented here is a comprehensive theoretical analysis of the structural, topological, and NLO features of 1-methylurea butanedioic acid (MUBA) alongside solvent effects (water, DMSO, and benzene) using the DFT method at the B3LYP(D4)/6–311++G(d,p) level. Geometric and infrared parameters were calculated and

APA, Harvard, Vancouver, ISO, and other styles

24

Nagy, Zoltán, and Davison E. Soper. "Matching parton showers to NLO computations." Journal of High Energy Physics 2005, no. 10 (2005): 024. http://dx.doi.org/10.1088/1126-6708/2005/10/024.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Azaid, A., T. Abram, R. Kacimi та ін. "Nonlinear optical response of D-π-A chromophores based on benzoxazin: quantum modification of π‑spacer". Current Chemistry Letters 11, № 3 (2022): 331–40. http://dx.doi.org/10.5267/j.ccl.2022.3.001.

Full text

Abstract:

In this research article, four chromophores based on benzoxazine as the electron donor and tricyanovinyl dihydrofuran (TCF) as the electron acceptor have been designed to investigate the nonlinear optical (NLO) response. The geometric and electronic structures, absorption spectra, NBO analysis, and nonlinear optical response have been calculated by employing density functional theory (DFT) at PBEPBE/6-31G (d,p). The new design of chromophores has been proposed by the structural modification of π-spacers/conjugated systems. The DFT and TD−DFT computations at CAM−B3LYP/6−31G (d,p) have been perf

APA, Harvard, Vancouver, ISO, and other styles

26

Khalid, Muhammad, Muhammad Usman Khan, Iqra Shafiq та ін. "Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties". Royal Society Open Science 8, № 8 (2021): 210570. http://dx.doi.org/10.1098/rsos.210570.

Full text

Abstract:

A donor–π–acceptor type series of Triphenylamine–dicyanovinylene-based chromophores ( DPMN1–DPMN11 ) was designed theoretically by the structural tailoring of π-linkers of experimentally synthesized molecules DTTh and DTTz to exploit changes in the optical properties and their nonlinear optical materials (NLO) behaviour. Density functional theory (DFT) computations were employed to understand the electronic structures, absorption spectra, charge transfer phenomena and the influence of these structural modifications on NLO properties. Interestingly, all investigated chromophores exhibited lower

APA, Harvard, Vancouver, ISO, and other styles

27

Vadivoo, V. Shunmuga, R. Balachander, P. Vijaya, and C. V. Mythili. "NLO ACTIVITY AND COMPUTATIONAL DISCUSSION OF HALOGEN-SUBSTITUTED CHALCONE DERIVATIVES." RASAYAN Journal of Chemistry 16, no. 02 (2023): 985–95. http://dx.doi.org/10.31788/rjc.2023.1628276.

Full text

Abstract:

The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy techniques. Computational calculations were carried out for geometrical optimization of structure regards bond length, bond angle, and torsional angle estimated. The molecular properties of donor-acceptor electron delocalization (NBO), Electron density, and bond critical point are carryover in (AIM), the polar site of molecules is determined by (MEP), HOMO-LUMO, and the dipole moment was calculated by GAUSSUION-09 Package. The polari

APA, Harvard, Vancouver, ISO, and other styles

28

D Jadhav, Siddheshwar. "NLO Properties of 3-Styryl Coumarin Derivatives - A Computational Approach." International Journal of Science and Research (IJSR) 14, no. 4 (2025): 1173–79. https://doi.org/10.21275/sr25415090223.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Serdaroglu, Goncagul, and Nesimi Uludag. "Concise total synthesis of (±)-aspidospermidine and computational study: FT-IR, NMR, NBO, NLO, FMO, MEP diagrams." Journal of Molecular Structure 1166 (August 2018): 286–303. http://dx.doi.org/10.1016/j.molstruc.2018.04.050.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

DU, XIAOFENG, NANA MA, SHILING SUN, HAIMING XIE та YONGQING QIU. "THEORETICAL INVESTIGATION ON PHOTOISOMERIZATION SWITCHABLE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF Λ-SHAPED DIARYLETHENE DERIVATIVES". Journal of Theoretical and Computational Chemistry 12, № 04 (2013): 1350029. http://dx.doi.org/10.1142/s0219633613500296.

Full text

Abstract:

The nonlinear optical (NLO) properties of Λ-shaped diarylethene (DAE) derivatives 1a(b)–4a(b) and their NLO switching effects were studied by using the density functional theory (DFT) methods. The results demonstrate that all of the open-ring molecules and their own closed-ring forms meet the model of NLO switching tuned by photoisomerization. The βtot values of 1b–3b are 16 times as small as that of their open-ring forms, and βtot value of 4b is 4 times as large as that of 4a. The spin interactions of open-shell closed-ring molecules are larger than that of their open-ring forms, and it could

APA, Harvard, Vancouver, ISO, and other styles

31

Frixione, Stefano, and Bryan R. Webber. "Matching NLO QCD computations and parton shower simulations." Journal of High Energy Physics 2002, no. 06 (2002): 029. http://dx.doi.org/10.1088/1126-6708/2002/06/029.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Sreedevi, R., A. S.I. Joy Sinthiya, T. Joselin Beaula, T. Balu, and P. Murugakoothan. "Growth, characterization and chemical computations of guanidinium trichloroacetate (GTCA) single crystal – DFT approach." Bulletin of the Chemical Society of Ethiopia 37, no. 4 (2023): 1033–45. http://dx.doi.org/10.4314/bcse.v37i4.18.

Full text

Abstract:

ABSTRACT. Nonlinear optical (NLO) active guanidinium trichloroacetate (GTCA) crystal was synthesised and grown by using slow evaporation solution growth technique from mixed solvent. The grown crystal was characterized by single crystal X-ray diffraction (SXRD) and powder X-ray diffraction (PXRD) analysis. Fourier transform infrared (FTIR) spectrum of GTCA was recorded and the frequency assignments of various functional groups were compared with theoretical values. Mechanical strength of the grown crystal was studied using Vickers micro hardness tester. Thermal stability was studied using TG/D

APA, Harvard, Vancouver, ISO, and other styles

33

Protonotarios, Nicholas E., Athanassios S. Fokas, Kostas Kostarelos, and George A. Kastis. "The attenuated spline reconstruction technique for single photon emission computed tomography." Journal of The Royal Society Interface 15, no. 148 (2018): 20180509. http://dx.doi.org/10.1098/rsif.2018.0509.

Full text

Abstract:

We present the attenuated spline reconstruction technique (aSRT) which provides an innovative algorithm for single photon emission computed tomography (SPECT) image reconstruction. aSRT is based on an analytic formula of the inverse attenuated Radon transform. It involves the computation of the Hilbert transforms of the linear attenuation function and of two sinusoidal functions of the so-called attenuated sinogram . These computations are achieved by employing the attenuation information provided by computed tomography (CT) scans and by utilizing custom-made cubic spline interpolation. The pu

APA, Harvard, Vancouver, ISO, and other styles

34

SRIKANTH, KATTAESWAR, RAMAIAH KONAKANCHI, and JYOTHI PRASHANTH. "A Combined Experimental (FT-IR) and Computational Studies of 9-Chloroanthracene." Asian Journal of Chemistry 31, no. 6 (2019): 1332–42. http://dx.doi.org/10.14233/ajchem.2019.21928.

Full text

Abstract:

The experimental FT-IR spectral analysis of 9-chloroanthracene has worked out by using density functional theory (DFT). The optimized molecular structure and minimum energy of 9-chloroanthracene has analyzed using DFT/B3LYP functional employing 6-311++G(d,p) basis set. The vibrational frequencies along with IR intensities were computed, scaling was used for a better fit between the experimental and computed frequencies, they agreed with rms error 8.48 cm-1 for 9-chloroanthracene. The NLO behaviour of the molecule is investigated from first-order hyperpolarizability. The HOMO and LUMO energies

APA, Harvard, Vancouver, ISO, and other styles

35

El Bakri, Youness, Shaaban K. Mohamed, Atazaz Ahsin, et al. "Synthesis, Crystal Growth, and Computational Investigation of New Tetrahydroisoquinoline Derivatives Potent against Molecule Nitric Oxide Synthases." Crystals 13, no. 8 (2023): 1161. http://dx.doi.org/10.3390/cryst13081161.

Full text

Abstract:

In the present work, we describe the synthesis of new tetrahydroisoquinoline derivatives and the crystal structures of two of them. Density functional theory (DFT) investigations at the B3LYP/6-31+G(d,p) level provided their structural reactivity and nonlinear optical properties. The low HOMO-LUMO gaps (EH-L) suggest a soft nature and higher reactivity, while calculated global reactivity descriptors provide assessments of their reactivity and electronic stability. The calculated natural bonding molecular orbital (NBO) charges show excellent charge separation (charge transfer) and identify the

APA, Harvard, Vancouver, ISO, and other styles

36

Serdaroğlu, G., and N. Uludağ. "Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis." Journal of Structural Chemistry 60, no. 8 (2019): 1267–84. http://dx.doi.org/10.1134/s0022476619080079.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Tahar, Abbaz, Bendjeddou Amel, and Villemin Didier. "Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group." GSC Biological and Pharmaceutical Sciences 3, no. 2 (2018): 011–23. https://doi.org/10.5281/zenodo.4307407.

Full text

Abstract:

We investigate in this study, the quantum chemical computations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group 1-4 using the DFT/B3LYP method with 6-31G (d,p) basis set. The optimized structures and geometrical parameters were determined by the same method cited above. In addition, a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive sites. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. The chemical reactivity parameters (chemical hardness and softness, electronegativity,

APA, Harvard, Vancouver, ISO, and other styles

38

Xavier, S., S. Periandy, and S. Ramalingam. "NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 137 (February 2015): 306–20. http://dx.doi.org/10.1016/j.saa.2014.08.039.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Sana Mazhar, Sana Mazhar, Muhammad Khalid Muhammad Khalid, Muhammad Nawaz Tahir Muhammad Nawaz Tahir, et al. "Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate." Journal of the chemical society of pakistan 41, no. 1 (2019): 122. http://dx.doi.org/10.52568/000713/jcsp/41.01.2019.

Full text

Abstract:

In the present work, we synthesized Ethyl-4-[N,N-bis (p-toluene sulfonyl)amino]benzoate crystal and structurally characterized by X-ray diffraction (XRD) method. The optimized geometry and vibration wave numbers of the compound investigated was obtained by performing density functional theory (DFT) computations at the M06-2X level of theory and with the 6-311+G(d,p) basis set. The DFT findings show good agreement with the experimental XRD data. Natural bond orbital (NBO) study was performed at the M06-2X/6-311+G(d,p) level to find the stability due to charge delocalization and hyperconjugative

APA, Harvard, Vancouver, ISO, and other styles

40

van Hameren, Andreas, and Maxim Nefedov. "Hybrid high-energy factorization and evolution at NLO from the high-energy limit of collinear factorization." Journal of High Energy Physics 2025, no. 2 (2025). https://doi.org/10.1007/jhep02(2025)160.

Full text

Abstract:

Abstract We derive the scheme of NLO computations of generic observables in high-energy hadron-hadron collisions within the framework of high-energy factorization (HEF) with one off-shell initial-state parton, by taking a high-energy limit of the NLO computation in collinear factorization (CF). The NLO terms belonging to the projectile and target are identified and the ambiguity of projectile-target separation is related with the Collins-Soper scale (μY). The NLO unintegrated PDF(UPDF) is constructed in terms of the usual PDFs, and its μY-evolution reproduces the Collins-Soper-Sterman equation

APA, Harvard, Vancouver, ISO, and other styles

41

Mattelaer, O., and K. Ostrolenk. "Speeding up MadGraph5_aMC@NLO." European Physical Journal C 81, no. 5 (2021). http://dx.doi.org/10.1140/epjc/s10052-021-09204-7.

Full text

Abstract:

AbstractIn this paper we will describe two new optimisations implemented in MadGraph5_aMC@NLO, both of which are designed to speed-up the computation of leading-order processes (for any model). First we implement a new method to evaluate the squared matrix element, dubbed helicity recycling, which results in factor of two speed-up. Second, we have modified the multi-channel handling of the phase-space integrator providing tremendous speed-up for VBF-like processes (up to thousands times faster).

APA, Harvard, Vancouver, ISO, and other styles

42

Colferai, Dimitri, Federico Deganutti, Timothy G. Raben, and Christophe Royon. "First computation of Mueller Tang processes using a full NLL BFKL approach." Journal of High Energy Physics 2023, no. 6 (2023). http://dx.doi.org/10.1007/jhep06(2023)091.

Full text

Abstract:

Abstract We present the full next-to-leading order (NLO) prediction for the jet-gap-jet cross section at the LHC within the BFKL approach. We implement, for the first time, the NLO impact factors in the calculation of the cross section. We provide results for differential cross sections as a function of the difference in rapidity and azimuthal angle betwen the two jets and the second leading jet transverse momentum. The NLO corrections of the impact factors induce an overall reduction of the cross section with respect to the corresponding predictions with only LO impact factors.We note that NL

APA, Harvard, Vancouver, ISO, and other styles

43

Becker, Sebastian, Christian Reuschle, and Stefan Weinzierl. "Efficiency improvements for the numerical computation of NLO corrections." Journal of High Energy Physics 2012, no. 7 (2012). http://dx.doi.org/10.1007/jhep07(2012)090.

Full text

APA, Harvard, Vancouver, ISO, and other styles

44

Fucilla, Michael, Andrey Grabovsky, Emilie Li, Lech Szymanowski, and Samuel Wallon. "NLO computation of diffractive di-hadron production in a saturation framework." Journal of High Energy Physics 2023, no. 3 (2023). http://dx.doi.org/10.1007/jhep03(2023)159.

Full text

Abstract:

Abstract The cross-sections of diffractive double hadron photo- or electroproduction with large pT, on a nucleon or a nucleus, are calculated to NLO accuracy. A hybrid formalism mixing collinear factorization and high energy small-x factorization, more precisely the shockwave formalism for the latter, is used to derive the results. The cancellation of divergences is explicitly shown, and the finite parts of the NLO differential cross-sections are found. We work in arbitrary kinematics such that both photoproduction and leptoproduction are considered. The results are therefore usable, to detect

APA, Harvard, Vancouver, ISO, and other styles

45

Wei, Ruqing, Hongbo Huang, Daqing Yang, Ying Wang, and Bingbing Zhang. "C₆N₇(NH₂)₃·H₃PO₄: Strong Second Harmonic Generation and Giant Birefringence Benefiting from Amino Substitution Strategy." Advanced Optical Materials, August 22, 2024. http://dx.doi.org/10.1002/adom.202401814.

Full text

Abstract:

AbstractWith the advancement of laser technology, searching for new nonlinear optics (NLO) active units is necessary for designing NLO materials with excellent performance. In this study, an amino substitution strategy is proposed to explore new planar π‐conjugated groups as functional building units (FBUs) for NLO and birefringent materials. Accordingly, a new NLO‐active molecule melem C6N7(NH2)3 is identified, which is characterized by significant polarization anisotropies and large hyperpolarizabilities. Subsequently, C6N7(NH2)3·H3PO4 is screened out and successfully synthesized through a s

APA, Harvard, Vancouver, ISO, and other styles

46

Nason, Paolo, Carlo Oleari, Marco Rocco, and Marco Zaro. "An interface between the Powheg Box and MadGraph5_aMC@NLO." European Physical Journal C 80, no. 10 (2020). http://dx.doi.org/10.1140/epjc/s10052-020-08559-7.

Full text

Abstract:

AbstractIn this paper we present a framework for developing Powheg Box generators using MadGraph5_aMC@NLO for the computation of the matrix elements. Within this framework, all the flexibility of MadGraph5_aMC@NLO for the generation of matrix elements for Standard Model processes and for several of its extensions can be exploited, as well as all features of the Powheg Box framework, including the possibility of multijet merging without a merging scale (using the so called MiNLO approach). As a proof of concept, we develop a generator for the production of a spin-0 Higgs-like boson in associati

APA, Harvard, Vancouver, ISO, and other styles

47

HEKİM, Seda, та Mustafa Ersin PEKDEMİR. "A Theoretical Study of Structure and Electronic Properties of Poly (ɛ-Caprolactone) By Density Functional Study". International Journal of Pure and Applied Sciences, 4 липня 2022. http://dx.doi.org/10.29132/ijpas.1073578.

Full text

Abstract:

The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local and global chemical activity factors. The electronic behavior of Poly (ɛ-caprolactone) was investigated by theoretical quantum chemical computation for this purpose. Natural Bonding Orbital (NBO) analysis is a powerful technique for studying stabilization energy E(2), conjugated interactions, and charge transfer in quantum chemistry molecular systems. Furthermore, dipole moment, polarizability, and hyper polarizability characteristics were used to determine the structure'

APA, Harvard, Vancouver, ISO, and other styles

48

Schwan, Christopher. "PineAPPL: NLO EW corrections for PDF processes." SciPost Physics Proceedings, no. 8 (July 13, 2022). http://dx.doi.org/10.21468/scipostphysproc.8.079.

Full text

Abstract:

Modern parton distribution function (PDF) determinations either neglect higher-order corrections in the electroweak (EW) coupling or implement them approximately for a subset of PDF processes. We present a new tool, PineAPPL, which supports perturbative correction in arbitrary powers of the EW and strong coupling constant, and stores theoretical predictions independently of the used PDFs in so-called interpolation grids. These are the foundation of any PDF determination, and will allow us to perform a PDF fit taking into account EW corrections for all processes consistently. Apart from PDF det

APA, Harvard, Vancouver, ISO, and other styles

49

Flore, Carlo, Jean-Philippe Lansberg, Hua-Sheng Shao та Yelyzaveta Yedelkina. "NLO inclusive $J/ψ$ photoproduction at large $P_T$ at HERA and the EIC". SciPost Physics Proceedings, № 8 (11 липня 2022). http://dx.doi.org/10.21468/scipostphysproc.8.011.

Full text

Abstract:

We study inclusive J/\psiJ/ψ photoproduction at NLO at large P_TPT at HERA and the EIC. Our computation includes NLO QCD leading-P_TPT corrections, QED contributions via an off-shell photon as well as those from J/\psiJ/ψ+charm channels. For the latter, we employ the variable-flavour-number scheme. Our results are found to agree with the latest HERA data by H1 and provide, for the first time, a reliable estimate of the EIC reach for such a measurement. Finally, we demonstrate the observability of J/\psiJ/ψ+charm production and the sensitivy to probe the non-perturbative charm content of the pr

APA, Harvard, Vancouver, ISO, and other styles

50

Stremmer, Daniel, and Malgorzata Worek. "Associated production of a top-quark pair with two isolated photons at the LHC through NLO in QCD." Journal of High Energy Physics 2023, no. 8 (2023). http://dx.doi.org/10.1007/jhep08(2023)179.

Full text

Abstract:

Abstract We report on the computation of NLO QCD corrections to top-quark pair production in association with two photons at the LHC. Higher-order effects and photon bremsstrahlung are taken into account in the production and decays of the top-quark pair. Top-quark and W-boson decays are treated in the Narrow Width Approximation conserving spin correlations up to NLO in QCD. This is the first time that the complete set of NLO QCD corrections to the $$ pp\to t\overline{t}\gamma \gamma $$ pp → t t ¯ γγ process including top-quark decays is calculated. We present results at the integrated and dif

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!