Article
Chemistry, Physical
Takashi Tsuchimochi, Yoohee Ryo, Seiichiro L. Ten-no, Kazuki Sasasako
Summary: Quantum imaginary time evolution (QITE) is a hybrid algorithm that can guarantee reaching the lowest state of a system. This study improves upon QITE, specifically for molecular applications. The derivation of the QITE equation is analyzed step-by-step, and a theoretically well-founded modification is proposed. The results demonstrate the effectiveness of the derived equation, providing a better approximation for imaginary time propagation. Additionally, accurate estimation of the norm of an imaginary-time-evolved state is discussed and applied in excited state calculations using the quantum Lanczos algorithm. The folded-spectrum QITE scheme is also introduced as an extension for general excited-state simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Takashi Tsuchimochi, Yoohee Ryo, Seiichiro L. Ten-no, Kazuki Sasasako
Summary: In this study, several improvements are made to the Quantum Imaginary Time Evolution (QITE) algorithm, with a focus on molecular applications. By analyzing the derivation of the QITE equation and suggesting a theoretically grounded modification, our results demonstrate the soundness of the derived equation and its ability to better approximate imaginary time propagation. We also discuss accurately estimating the norm of an imaginary-time-evolved state and its application to excited state calculations. Additionally, the folded-spectrum QITE scheme is proposed as a straightforward extension for general excited-state simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Review
Chemistry, Multidisciplinary
Ana Belen Munoz-Garcia, Iacopo Benesperi, Gerrit Boschloo, Javier J. Concepcion, Jared H. Delcamp, Elizabeth A. Gibson, Gerald J. Meyer, Michele Pavone, Henrik Pettersson, Anders Hagfeldt, Marina Freitag
Summary: Dye-sensitized solar cells (DSCs) and dye-sensitized photoelectrochemical cells (DSPECs) have seen a revival in recent years as they offer unique properties such as low cost, non-toxic materials, colorfulness, transparency, and efficiency in low light conditions. This review covers advancements in DSC technology over the past decade, including theoretical studies, characterization techniques, materials, applications, and commercialization efforts by various companies.
CHEMICAL SOCIETY REVIEWS
(2021)
Article
Mathematics, Interdisciplinary Applications
D. P. Mahapatra, S. Triambak
Summary: The study demonstrates that using 2D random-walk Monte Carlo calculations can better predict the growth trajectory and multiple wave structures of infection cases during the COVID-19 pandemic to plan mitigation strategies effectively.
CHAOS SOLITONS & FRACTALS
(2022)
Article
Materials Science, Multidisciplinary
Nandarapu Purushotham Reddy, Rompivalasa Santhosh, Jean Maria Fernandes, Reddivari Muniramaiah, Banavoth Murali, D. Paul Joseph
Summary: Undoped and Sb-doped BaSn(1-x)SbxO3 perovskite nanoparticles were synthesized using a peroxide-precipitate method and annealed at 900 degrees C. The nanoparticles exhibited a single-phase cubic structure, as confirmed by X-ray diffraction and transmission electron microscopy. Sb-doping led to a reduction in reflectance intensity and optical bandgap. Dye-sensitized solar cells fabricated using the Sb-doped nanoparticles showed improved power conversion efficiency and short-circuit current density, consistent with electrochemical impedance data.
Article
Materials Science, Multidisciplinary
Dahyunir Dahlan, Marjoni Imamora Ali Umar, Siti Naqiyah Sadikin, Jaenudin Ridwan, Akrajas Ali Umar
Summary: This study reports that magnesium doping can enhance the photovoltaic performance of dye-sensitized solar cells by passivating electron traps and improving interfacial charge transfer.
Article
Materials Science, Multidisciplinary
Fengjuan Miao, Fuchen Chu, Bingcheng Sun, Bairui Tao, Peng Zhang, Yu Zang, Paul K. Chu
Summary: This study presents the design and fabrication of a photoanode composed of Au/SnS/TiO2 sensitized with natural dye for dye-sensitized solar cells (DSSCs). By calcination, a layer of spherical nano-TiO2 is prepared, and a layer of nano-SnS is deposited on the TiO2 photoanode using the continuous ion layer adsorption reaction (SILAR). The sensitized Au nanoparticles exhibit enhanced localized surface plasmon resonance (LSPR) effects and electron trapping ability, resulting in improved electron mobility and reduced electron recombination in the DSSC.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Mathematics
Vladimir V. Uchaikin, Renat T. Sibatov, Dmitry N. Bezbatko
Summary: The paper examines one-dimensional random walks with a constant velocity between scattering, expressing the exact solution in terms of multiple convolutions of path distributions. Special cases are considered with explicit expressions for the convolutions, including solutions for symmetric and asymmetric random walks with exponential path distributions. The solution of a fractional telegraph equation with the fractional material derivative is presented, along with the asymptotic behavior of its solution for an asymmetric case.
Article
Engineering, Environmental
Chu-Hong Lin, Jia-Jia Ye, Xing-Jiu Huang
Summary: Dispersion of nanoparticles into solution can greatly improve the reaction efficiency of electrochemical systems by breaking the mass transport limitation through pre-adsorbing substrates, even if only a small portion of nanoparticles can be recycled, there is a significant improvement in overall reaction rate. Proof-of-concept experiments with gold nanoparticles confirmed the theoretical predictions, demonstrating the feasibility of using random-walk nanoparticles for engineering electrochemical reactions.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Computer Science, Software Engineering
Ryusuke Sugimoto, Terry Chen, Yiti Jiang, Christopher Batty, Toshiya Hachisuka
Summary: We introduce the walk-on-boundary (WoB) method, a grid-free Monte Carlo solver, for solving certain second order partial differential equations in computer graphics. Compared to the popular walk-on-spheres (WoS) method, WoB has additional advantages as it naturally supports various boundary conditions and is mathematically similar to light transport simulation in rendering. We demonstrate the advantages of WoB over WoS through numerical results, showing that WoB can estimate solutions precisely on the boundary without suffering from intrinsic bias.
ACM TRANSACTIONS ON GRAPHICS
(2023)
Article
Engineering, Electrical & Electronic
P. Dhamodharan, Jian Chen, C. Manoharan
Summary: Highly oriented zinc oxide nanorods (ZnO NRs) were successfully grown on ITO substrates using hydrothermal method, with necessary ZnO seed layers deposited using spray pyrolysis. The ZnO NRs-based photoanodes prepared with both methods showed efficient performance for DSSCs. Vertical growth of ZnO NRs with specific length and diameter ranges was observed, with a hexagonal structure and preferential orientation (c-axis) confirmed by XRD and HRTEM.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Multidisciplinary Sciences
M. Ramya, T. K. Nideep, V. P. N. Nampoori, M. Kailasnath
Summary: The engineering of ZnO nanostructures was achieved through a consistent solution method using different solvents, with growth kinetics depending on solvent properties and zeta potential. ZnO nanoflower as a photoanode material in DSSCs displayed structure-dependent efficiency, with higher conversion efficiency compared to other structures. The superior performance of ZnO nanoflower was attributed to its better light-harvesting ability and increased resistance to charge-recombination, showing promising potential as an alternative to TiO2 in DSSCs.
SCIENTIFIC REPORTS
(2021)
Article
Genetics & Heredity
Bolin Chen, Jinlei Zhang, Teng Wang, Ci Shao, Lijun Miao, Shengli Zhang, Xuequn Shang
Summary: In this study, a method was proposed to discover the evolution between biological molecules and biological functions by investigating the multi-stage biological molecules of lung adenocarcinoma (LUAD). The study found 12 core modules and 11 core biological functions through evolutionary analyses, and explained their relationship with the disease as well as the functions that may serve as predictive signals.
FRONTIERS IN GENETICS
(2022)
Article
Chemistry, Multidisciplinary
Chaoqiang Liao, Kaiwen Zeng, Hanlun Wu, Qingliang Zeng, Hao Tang, Lingyun Wang, Herbert Meier, Yongshu Xie, Derong Cao
Summary: The use of pillar[5]arene dyes can enhance the open-circuit voltage of DSSCs, while also inhibiting dye aggregation and charge recombination, leading to improved performance. Additionally, host-guest interactions with the electrolyte can further adjust the voltage and photocurrent of the DSSCs.
CELL REPORTS PHYSICAL SCIENCE
(2021)
Article
Energy & Fuels
Deeksha Kharkwal, Nidhi Sharma, Saral Kumar Gupta, Chandra Mohan Singh Negi
Summary: The study found that using a co-sensitized dye as a photosensitizer can increase the power conversion efficiency of dye-sensitized solar cells, mainly due to the significant increase in open-circuit voltage and reduction in charge recombination. Impedance spectroscopy analysis showed that co-sensitized dye-based DSSC has higher charge recombination resistance and longer carrier lifetime.
Article
Chemistry, Multidisciplinary
Mohammad Javadi, Yaser Abdi
JOURNAL OF NANOPARTICLE RESEARCH
(2017)
Article
Chemistry, Physical
Milad Behrooz, Mahta Monshipouri, Yaser Abdi
MOLECULAR SIMULATION
(2017)
Article
Physics, Multidisciplinary
Mahta Monshipouri, Milad Behrooz, Yaser Abdi
Article
Energy & Fuels
Naser Abdi, Yaser Abdi, Zahra Alemipour
Article
Materials Science, Multidisciplinary
Samina Bidmeshkipour, M. Fathipour, Y. Abdi, S. J. Ashtiani
MATERIALS RESEARCH EXPRESS
(2017)
Article
Engineering, Chemical
Asieh Sadat Kazemi, Seiyed Mossa Hosseini, Yaser Abdi
Article
Engineering, Electrical & Electronic
Aliakbar Hekmatikia, Yaser Abdi
IEEE ELECTRON DEVICE LETTERS
(2018)
Article
Physics, Applied
Mehdi Ansari-Rad, Juan Bisquert
PHYSICAL REVIEW APPLIED
(2018)
Article
Chemistry, Physical
Mehdi Ansari-Rad
Summary: The study uses kinetic Monte Carlo simulations to investigate the transport and annihilation of triplet excitons in organic phosphorescent host-guest systems. The results show that triplet transport in this system is dispersive during their lifetime under typical parameters, and a modified rate coefficient is proposed to explain the annihilation process. Valuable insights into the statistics of annihilation and efficiency roll-off are obtained through a probability density function analysis of triplet decay.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Physics, Applied
Zahra Hadidi, Mehdi Ansari-Rad, Saeid Hessami Pilehrood
Summary: The study investigates whether typical host-guest phosphorescent organic light-emitting diodes are limited by the intrinsic efficiency due to the bimolecular loss mechanism. By using kinetic Monte Carlo simulations and developing models to mimic realistic and ideal distributions of emitter molecules, the interplay among exciton relaxation, transport, and annihilation affected by prevalent molecular aggregation in state-of-the-art emission layers is discussed. It is found that there is a potential increase of approximate 15% in internal quantum efficiency for devices with suppressed aggregate formation, and conditions under which the system reaches its inherent limitation of efficiency are also discussed.
APPLIED PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Mohammad Amir Bazrafshan, Mehdi Ansari-Rad, Saeid Hessami Pilehrood
Article
Materials Science, Multidisciplinary
Mehdi Ansari-Rad, Stavros Athanasopoulos
Article
Computer Science, Interdisciplinary Applications
Mohammad Javadi, Yaser Abdi
COMPUTER PHYSICS COMMUNICATIONS
(2017)
Article
Physics, Applied
Mohammad Javadi, Hadis Torbatiyan, Yaser Abdi
APPLIED PHYSICS LETTERS
(2017)
Article
Engineering, Electrical & Electronic
Mahta Monshipouri, Yaser Abdi, Sara Darbari, Soichiro Tsujino
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
(2017)