Article
Physics, Particles & Fields
Stefano Frixione, Bryan R. Webber
Summary: This article discusses how color flows can simplify the computation of matrix elements and enable parton shower Monte Carlos to achieve accuracy beyond leading color. By systematically employing these color flows, tree-level matrix elements and their soft limits can be given in a closed form that does not require any color algebra. Additionally, the study examines how color loops and dipole graphs can help extend the accuracy of Monte Carlos by including subleading-color effects.
JOURNAL OF HIGH ENERGY PHYSICS
(2021)
Article
Chemistry, Organic
C. Charanya, S. Sampathkrishnan, N. Balamurugan
Summary: This study presents a combined experimental and theoretical investigation of the molecular structure and vibrational spectra of 4-amino-3-phenylbutanoic acid. The analysis of vibrational spectra provides quantitative and qualitative interpretations of IR and Raman spectra based on the potential energy distribution. The study also examines the UV-visible range and determines the non-linear optical properties of the compound. Additionally, molecular docking confirms the anticonvulsant activity of the molecule.
POLYCYCLIC AROMATIC COMPOUNDS
(2022)
Article
Chemistry, Physical
Liji E. Moses, S. Pari, Issac Hubert Joe, Balladka Kunhanna Sarojini, Krishnakishore Majalakere
Summary: The structural and optical characteristics of azo dye 4-[(Z)-(6-Nitro-1,3-benzothiazol-2-yl) diazinyl] naphthalen-1-ol were studied using various spectroscopic techniques. The compound's geometrical structure was optimized using the B3LYP method, and charge transfer interactions were analyzed. The compound showed significant bathochromic shift in the absorption maxima due to the presence of benzothiazole. The compound exhibited promising third-order nonlinear optical properties and is considered a potential candidate for optoelectronic and photonic devices.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Asmat Ullah Khan, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Khurshid Ayub, Javed Iqbal
Summary: The study demonstrates that doping with superhalogens and superalkali metals can significantly alter the nonlinear optical properties of graphitic carbon nitride, making it a promising NLO material with higher hyperpolarizabilities. Doped GCN exhibits enhanced first and second hyperpolarizabilities, meeting the basic requirements for NLO response.
Article
Chemistry, Physical
S. Ramalingam, K. Jayachitra, J. Karpagam, S. Periandy, R. Aarthi
Summary: In this study, the crystal of the organic compound 1,8-anthracenedimethanol was successfully grown using the slow evaporation method. The crystal was characterized morphologically, structurally, optically, spectroscopically and their properties were enhanced by incorporating methanol groups into suitable positions. The crystal's optical properties, Mulliken charge dispersion, and UV-Visible trans-absorption curves were examined, and the NLO activity was observed from hyperactive polarizability.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Astronomy & Astrophysics
Simon Badger, Thomas Gehrmann, Matteo Marcoli, Ryan Moodie
Summary: In this study, we computed the next-to-leading order (NLO) QCD corrections to the gluon-fusion subprocess of diphoton-plus-jet production at the LHC. Significant corrections at NLO were observed, highlighting the importance of combining these corrections with the quark-induced diphoton-plus-jet channel at next-to-next-to-leading order (NNLO).
Article
Behavioral Sciences
Aviv Emanuel, Eran Eldar
Summary: Emotions have a significant impact on our actions, learning, and perception, but there is still ongoing debate about their essence and role. Computational approaches aim to provide a more precise understanding of emotions based on normative principles and neurobiological data. Recent progress suggests that emotions may involve three types of computations, which assess states, actions, and uncertain prospects. By using the framework of reinforcement learning, a new formulation is proposed to better explain existing evidence. Furthermore, integrating extensive research on emotions reveals a simple mapping, where emotions play a vital role in evaluating outcomes, predicting them, informing our actions, and planning for uncertain results.
NEUROSCIENCE AND BIOBEHAVIORAL REVIEWS
(2023)
Article
Engineering, Electrical & Electronic
E. Raju, P. Jayaprakash, Tejaswi Ashok Hegde, G. Vinitha, S. Kumaresan
Summary: A 2-aminopridinium succinate succinic acid (2APSS) crystal was developed from a mixed solution of 2-aminopyridine and succinic acid with a 1:1 molar ratio. Various analyses were conducted to study the crystal, including single-crystal XRD analysis, FTIR spectroscopy for functional group identification, UV-Vis-NIR spectral analysis for optical parameters, and dielectric behavior analysis. The crystal also exhibited thermal properties, confirmed as a soft material through Vicker's microhardness study, and showed potential for nonlinear optical device applications.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Computer Science, Theory & Methods
Carlos Galindo, Naoki Nishida, Josep Silva, Salvador Tamarit
Summary: The article presents a new technique for reversing CSP computations, including its formal definition and implementation. It proposes different forms of reversibility and provides a system implementation that can highlight the source code being executed in each computation step.
IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS
(2021)
Review
Chemistry, Multidisciplinary
Chongyi Ling, Yu Cui, Shuaihua Lu, Xiaowan Bai, Jinlan Wang
Summary: This review introduces and discusses how computations accelerate the discovery of electrocatalysts, providing insights and guidelines. By using typical examples, the advances in theoretical investigations for identifying active sites, understanding reaction mechanisms, and activity origin are summarized. The design principles and screening strategies for superior electrocatalysts are highlighted, and future perspectives in this field are outlined.
Article
Chemistry, Multidisciplinary
Julia Ruhl, Nils Oberhof, Andreas Dreuw, Hermann A. Wegner
Summary: The incorporation of heteroatoms into hydrocarbon compounds greatly expands the chemical space of molecular materials. B-N doping has gained significant attention due to its isosterism with a C=C bond. In this study, a new and modular synthetic concept was presented to access novel diazadiborabenzo[b]triphenylenes using B-N doped biradical as intermediate. The photophysical properties revealed that the emission spectra of the diazadibora compounds can be conveniently tuned by small changes in the boron atom substitution. The new synthetic strategy provides an elegant route to various novel B-N doped acenes with great potential for applications in molecular materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Inorganic & Nuclear
Changqing Zhou, Rukang Li
Summary: The lone pair electrons in Bi(3+) result in a significant difference in second harmonic generation (SHG) response between Bi3TeBO9 and its isomorphic compound RE3TeBO9. However, compared to Bi3TeBO9, RE3TeBO9 exhibits a smaller SHG effect, which may be attributed to the misalignments and lack of distortions of the structural units [BO3], [TeO6], and [REO8] within the unit cell.
INORGANIC CHEMISTRY
(2023)
Article
Mathematics
Lek-Heng Lim
Summary: The concept of tensors encompasses three important ideas: equivariance, multilinearity, and separability. Through examples from linear algebra and numerical linear algebra in computational and applied mathematics, we can explain and understand this concept in a simple and accessible way.
Review
Behavioral Sciences
Ifat Levy, Daniela Schiller
Summary: The paper reviews neural computations of threat from encounter to decision-making, emphasizing interconnected processes and shared mechanisms. An integrated approach studying specific computations across stages can lead to insights about the evolution, diagnosis, and treatment of threat-related psychopathology.
TRENDS IN COGNITIVE SCIENCES
(2021)
Article
Chemistry, Physical
N. C. Prachalith, K. Vibha, K. G. Shilpa, M. N. Ravikantha, R. Annoji Reddy, J. Thipperudrappa, U. V. Khadke
Summary: This paper investigates the electronic states and physicochemical properties of non-steroidal anti-inflammatory drugs (NSAIDs) Ibuprofen, Ketoprofen, and Flufenamic acid using density functional theory (DFT). Through calculations and analysis of various parameters, a comprehensive understanding of the molecular structure and properties of these drugs is obtained.
CHEMICAL PHYSICS IMPACT
(2023)
Article
Physics, Multidisciplinary
O. Gituliar, S. Moch
ACTA PHYSICA POLONICA B
(2015)
Article
Physics, Multidisciplinary
A. Kusina, O. Gituliar, S. Jadach, M. Skrzypek
ACTA PHYSICA POLONICA B
(2015)
Article
Physics, Multidisciplinary
O. Gituliar
ACTA PHYSICA POLONICA B
(2016)
Article
Physics, Particles & Fields
Oleksandr Gituliar, Martin Hentschinski, Krzysztof Kutak
JOURNAL OF HIGH ENERGY PHYSICS
(2016)
Article
Physics, Multidisciplinary
M. Skrzypek, S. Jadach, A. Kusina, W. Placzek, M. Slawinska, O. Gituliar
ACTA PHYSICA POLONICA B
(2011)
Article
Physics, Multidisciplinary
O. Gituliar, S. Jadach, A. Kusina, M. Skrzypek
ACTA PHYSICA POLONICA B
(2013)
Article
Physics, Multidisciplinary
O. Gituliar, M. Skrzypek
ACTA PHYSICA POLONICA B
(2013)
Article
Physics, Multidisciplinary
O. Gituliar, S. Jadach, A. Kusina, M. Skrzypek
ACTA PHYSICA POLONICA B
(2014)
Article
Astronomy & Astrophysics
O. Gituliar, S. Jadach, A. Kusina, M. Skrzypek
Article
Computer Science, Interdisciplinary Applications
Oleksandr Gituliar, Vitaly Magerya
COMPUTER PHYSICS COMMUNICATIONS
(2017)