Article
Chemistry, Physical
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Summary: This study focuses on the range-separated correlation in long-range corrected hybrid functionals, presenting a theory on its derivation and proving its reliability and effectiveness. The new functional proposed in this work outperforms the traditional LC-BLYP method in various tests and maintains important properties of the XC potential.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Montgomery Gray, John M. Herbert
Summary: This study demonstrates that essentially identical results can be obtained using a fast, convenient, and automated tuning procedure based on the size of the exchange hole. In conjunction with extended (X)SAPT methods that improve the dispersion description, this procedure achieves benchmark-quality interaction energies without the hassle of system-specific tuning.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Yixiang Cao, Mathew D. Halls, Tati Reddy Vadicherla, Richard A. Friesner
Summary: The study successfully implemented pseudospectral density-functional theory (DFT) with long-range corrected DFT functionals in the Jaguar software, demonstrating good accuracy and efficiency in various calculations. Timing benchmarks showed significant speedups in calculations for fullerene S-1 excitation energies compared to the conventional spectral (CS) method.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Georgia Prokopiou, Michal Hartstein, Niranjan Govind, Leeor Kronik
Summary: This study focuses on the optimal tuning of free parameters in range-separated double hybrid functionals, aiming to minimize fractional charge and fractional spin errors. The results suggest that introducing range separation in both the exchange and correlation terms is effective in achieving this goal. The optimal set of parameters is system-specific, indicating the importance of the tuning procedure. Additionally, the performance of the optimally tuned functionals in dissociation curves of diatomic molecules is tested, showing an improvement in accuracy.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Serin Lee, Giseung Lee, Sanggil Park, Daniel Yim, Taeeun Yim, Jinho Kim, Hyungjun Kim
Summary: Based on long-range corrected density functional theory, a theoretical protocol is suggested for accurately estimating the 2e2p reduction potential of ethyl 2-phenylazocarboxylate derivatives. The suggested protocol can accurately predict the reduction potential and further improvements can be achieved by tuning the range-split parameter.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
Rita Maji, Elena Degoli, Monica Calatayud, Valerie Veniard, Eleonora Luppi
Summary: Currently, the most accurate method to describe excitons in solids is GW-BSE, but the computation cost has led to the alternative use of TDDFT. Long-range corrected exchange-correlation kernels and range-separated hybrid functionals are the most efficient strategies to describe optical spectra in TDDFT. This study compares their performance for describing excitons in solids and provides new perspectives for theoretical developments of these functionals.
Article
Chemistry, Physical
Siriluk Kanchanakungwankul, Donald G. Truhlar
Summary: The study compared the accuracy of several long-range-corrected hybrid meta functionals, with the results showing that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation in the ionization energy theorem VIE test, while the LC-omega HPBE functional also performed well in this regard.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Physics, Multidisciplinary
Javier Arguello-Luengo, Alejandro Gonzalez-Tudela, Daniel Gonzalez-Cuadra
Summary: Engineering long-range interactions in cold-atom quantum simulators can lead to exotic quantum many-body behavior. This paper proposes several tuning knobs that allow for further control of the range and shape of the interactions, expanding the quantum simulation toolbox. The study reveals that this approach can result in novel quantum phenomena, such as symmetry-protected topological phases and chiral spin liquids, which were previously inaccessible.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Jesse B. Elder, Eric A. C. Bushnell
Summary: An assessment of several long range corrected (LRC) density functional theory (DFT) methods was conducted for the calculation of reduction potentials. The values of omega that provide best agreement with CCSD(T) were determined for each tested LRC DFT method.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2022)
Article
Chemistry, Physical
Lars Hellmann, Johannes Toelle, Niklas Niemeyer, Johannes Neugebauer
Summary: Range-separated hybrid functionals have been proven to be valuable for improving Kohn-Sham density functional theory calculations, especially for accurate excitation energies. We have developed a new approach to optimize auxiliary basis sets and significantly reduce the number of auxiliary functions required. The efficiency of this method has been demonstrated in real-world examples.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Engineering, Electrical & Electronic
Hua Zheng, Yaxi Yan, Yuyao Wang, Xingliang Shen, Chao Lu
Summary: In this paper, a scheme of deep learning enhanced long-range fast Brillouin optical time-domain analysis (BOTDA) is proposed and experimentally demonstrated. The deep learning algorithms are utilized to denoise and demodulate the volumetric data from fast BOTDA, leading to an extended sensing range of 10 km. Experimental results show that this method enables real-time vibration measurement in fast BOTDA.
JOURNAL OF LIGHTWAVE TECHNOLOGY
(2022)
Article
Chemistry, Physical
Susanne Furst, Martin Kaupp
Summary: The recently reported ?LH22t range-separated local hybrid functional can provide results for ionization energies, electron affinities, and fundamental gaps that are comparable to OT-RSH methods, approaching the quality of GW results, without the need for system-specific tuning. This functional also gives excellent outer-valence quasiparticle spectra and is accurate for various excitation types, making it a promising new tool in molecular electronics.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Plant Sciences
Roxana Elena Calugar, Edward Muntean, Andrei Varga, Carmen Daniela Vana, Voichita Virginia Has, Nicolae Tritean, Loredana Anca Ceclan
Summary: Maize is an important source of carotenoids in human nutrition, and the interaction between cytoplasm and nucleus plays a significant role in determining the carotenoid content in maize crops.
Article
Computer Science, Information Systems
Bo Liu, Li Feng, Qinglin Zhao, Guanghui Li, Yufeng Chen
Summary: This study enhances the CLRNet model and proposes a new model called NLNet, which utilizes the NonLocal algorithmic mechanism to capture more long-range dependence information for improved lane detection accuracy. Experimental results show that NLNet outperforms existing models in terms of accuracy, particularly in scenarios without lanes and during nighttime. This research is highly valuable in the development of more accurate lane detection models.
Article
Computer Science, Information Systems
Abhinav Ranjeet Mishra, Rohan N. Kakade, Priyanka Desai Kakade
Summary: Cascade of single-stage erbium doped fiber amplifiers can improve signal strength and system reach, but also introduce noise accumulation. To reduce this noise accumulation, a narrow bandwidth optical bandpass filter and a dual-stage EDFA can be incorporated into the system to improve system performance.
Article
Chemistry, Physical
Marcelo Macedo Fischer, Luiz Antonio Ribeiro Junior, Wiliam Ferreira da Cunha, Leonardo Evaristo de Sousa, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
Article
Chemistry, Physical
Leonardo Evaristo de Sousa, Ingrid Gomes Ribeiro, Fernando Marques Carvalho, Pedro Henrique de Oliveira Neto
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Materials Science, Multidisciplinary
Afonso Gabriel dos Anjos Junior, Gabriel Pimenta de Freitas Cardoso, Leonardo Giordano Paterno, Artemis Marti Ceschin
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2020)
Article
Multidisciplinary Sciences
Leonardo Evaristo de Sousa, Demetrio Antonio da Silva Filho, Piotr de Silva, Luciano Ribeiro, Pedro Henrique de Oliveira Neto
ADVANCED THEORY AND SIMULATIONS
(2020)
Article
Biochemistry & Molecular Biology
Rodrigo A. Lemos Silva, Demetrio A. da Silva Filho, Megan E. Moberg, Ted M. Pappenfus, Daron E. Janzen
Summary: X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of interaction energy and properties were carried out for different types of interactions, revealing possible pathways for intermolecular interactions through electron density and molecular electrostatic potential analyses.
Article
Materials Science, Multidisciplinary
Leonardo Evaristo de Sousa, Larissa dos Santos Born, Pedro Henrique de Oliveira Neto, Piotr de Silva
Summary: Hyperfluorescent organic light-emitting diodes use two kinds of dopants to improve device efficiency. The triplet-to-singlet energy transfer mechanism is found to be the main factor driving the increase in the quantum efficiency of hyperfluorescent devices in certain cases.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Biochemistry & Molecular Biology
Igo Torres Lima, Josiel da Silva Crispim, Olimpio Pereira de Sa Neto, Rafael Timoteo de Sousa Junior, Luiz Antonio Ribeiro Junior, Demetrio Antonio da Silva Filho
Summary: This study investigates the electronic and optical properties of natural dyes found in achiote seeds using density functional theory calculations. The results show that these natural dyes have delocalized wavefunctions and similar energy values, exhibiting strong absorption capability across the visible spectrum. These findings suggest that the molecules from Bixa orellana L. can be potential candidates for enhancing light-harvesting in photovoltaics.
Article
Biochemistry & Molecular Biology
Rodrigo A. Lemos Silva, Daniel F. Scalabrini Machado, Nubia Maria Nunes Rodrigues, Heibbe C. B. de Oliveira, Luciano Ribeiro, Demetrio A. da Silva Filho
Summary: In this work, the effects of doping silicon atom into C-20 and adsorbing CO, CO2 and N-2 gases onto C-20 and C19Si fullerenes were theoretically investigated. The choice of doping site was found to control the structural, electronic, and energetic characteristics of the C19Si system in line with previous studies. The ability of C-20 and C19Si to adsorb CO, CO2 and N-2 gas molecules was evaluated. An externally oriented electric field was included to modulate the adsorption process, and it was observed that C19Si exhibited high selectivity towards CO adsorption. With the increase of electric field intensity, the adsorption energy was magnified and the interaction between CO and C19Si changed from physical adsorption to partial covalent interaction.
Article
Chemistry, Physical
Tiago de Sousa Araujo Cassiano, Leonardo Evaristo de Sousa, Ricardo Gargano, Pedro Henrique de Oliveira Neto
Summary: This study calculated the reorganization energies of 15 molecules relevant to photosynthesis using a reliable DFT-based approach. The results showed that tuning the functional's long-range parameter decreased the reorganization energy, but the vibrational effects of the molecules produced distributions of the reorganization energy, affecting charge transfer rates by up to one order of magnitude.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Multidisciplinary Sciences
Tiago de Sousa Araujo Cassiano, Luiz Antonio Ribeiro Junior, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
Summary: Graphene nanoribbons (GNRs) have excellent properties and potential semiconducting behavior. Synthesis routes have been developed, and the rise of heterojunction (HJ) engineering allows blending different GNRs. This study explores the consequences of forming a cove-type GNR (CGNR) HJ by assembling specimens with different zig-zag/armchair ratios.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Physics, Multidisciplinary
Tiago de Sousa Araujo Cassiano, Geraldo Magela e Silva, Pedro Henrique de Oliveira Neto
Summary: Stacking graphene nanoribbons (GNRs) is a natural way to obtain semiconductors with exotic quantum phenomena. A recent report shows that interlayer coupling has a significant influence on phonon modes during charge transport. Therefore, a reliable physical description of charged carriers must consider the coupling between electronic and lattice phenomena.
Article
Chemistry, Physical
Tiago de Sousa Araujo Cassiano, Pedro Henrique de Oliveira Neto, Geraldo Magela Silva
Summary: This paper proposes a simplified model to simulate charge transport in cove-type heterojunctions by considering nanoribbons as one-dimensional polymers. The results indicate that the electron-phonon constant and sites' masses can vary depending on the nanoribbon structure. This approach provides a clearer picture to investigate the effects of junction formation on charge transport.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Marcelo Lopes Pereira Junior, Taina de Sousa Oliveira, Fabio Ferreira Monteiro, Wiliam Ferreira da Cunha, Pedro Henrique de Oliveira Neto, Luiz Antonio Ribeiro Junior
Summary: Research finds that the torsional fracture patterns of carbon nanotube bundles are diameter-dependent and can be influenced by tube chirality. Larger tube diameters result in higher plasticity of the bundle sample under torsional loading. Armchair-based bundles have higher accumulated energies and higher critical angles for bundle fracture compared to bundles composed of zigzag or chiral nanotubes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Leonardo Evaristo de Sousa, Laura Simonassi Raso de Paiva, Demetrio Antonio da Silva Filho, Gjergji Sini, Pedro Henrique de Oliveira Neto
Summary: This study investigates the effects of conjugation length on exciton diffusion length through electronic structure calculations and an exciton diffusion model. Results show that longer conjugation lengths are generally associated with longer exciton diffusion lengths, although they are also linked to shorter exciton lifetimes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Fluids & Plasmas
Leonardo Evaristo de Sousa, Pedro Henrique de Oliveira Neto, Demetrio Antonio da Silva Filho