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Journal of Computational Chemistry
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Papers 8185
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#1Christopher Ehlert (Heidelberg Institute for Theoretical Studies)H-Index: 1
#2Tillmann KlamrothH-Index: 22
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Development and implementation of pilgrims (Hajj) Guide application to be used at Hajj season would facilitate follow-up of campaign supervisors on their campaign’s safety and location. The systems would also allow Hajj and Umrah administration to manage the crowd of the campaigns in an easy manner. In this paper, we propose Android/iPhone application that allows Hajj administration to monitor pilgrims using Quick Response Codes. Using quick response code application allows campaign supervisors ...
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Urban Transit Scheduling Problem (UTSP) is concerned with determining reliable transit schedules for buses and drivers by considering the preferences of both passengers and operators based on the demand and the set of transit routes. This paper considered a UTSP which consisted of frequency setting, timetabling, and simultaneous bus and driver scheduling. A mixed integer multiobjective model was constructed to optimize the frequency of the routes by minimizing the number of buses, passenger’s wa...
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#1Xin Chen (JLU: Jilin University)H-Index: 1
#2Zexing Qu (JLU: Jilin University)H-Index: 1
Last. Jiali Gao (PKU: Peking University)H-Index: 63
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A self-consistent Coulomb bath model is presented to provide an accurate and efficient way of performing calculations for interfragment electrostatic and polarization interactions. In this method, a condensed-phase system is partitioned into molecular fragment blocks. Each fragment is embedded in the Coulomb bath due to other fragments. Importantly, the present Coulomb bath is represented using a density fitting method in which the electron densities of molecular fragments are fitted using an at...
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#1Pham Vu Nhat (Can Tho University)H-Index: 6
#2Nguyen Thanh Si (Ton Duc Thang University)H-Index: 1
Last. Nguyen Minh Tho Nguyen Minh Tho (Ton Duc Thang University)H-Index: 43
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Density functional theory methods were employed to clarify the adsorption/desorption behaviors of the thione-containing mercaptopurine and thioguanine drugs on the gold surface using both small Au6 and Au8 clusters as model reactants. Structural features, thermodynamic parameters, bonding characteristics, and electronic properties of the resulting complexes were investigated using the Perdew-Burke-Ernzerhof (PBE) and LC-BLYP functionals along with correlation-consistent basis sets, namely cc-pVD...
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#1Yoshifumi Nishimura (Waseda University)H-Index: 12
#2Hiromi Nakai (Kyoto University)H-Index: 33
Massively parallel divide-and-conquer density functional tight-binding (DC-DFTB) molecular dynamics and metadynamics simulations are efficient approaches for describing various chemical reactions and dynamic processes of large complex systems via quantum mechanics. In this study, DC-DFTB simulations were combined with multi-replica techniques. Specifically, multiple walkers metadynamics, replica exchange molecular dynamics, and parallel tempering metadynamics methods were implemented hierarchica...
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Haze is a very common phenomenon that degrades or reduces visibility. It causes various problems where high-quality images are required such as traffic and security monitoring. So haze removal from scenes is an immediate demand for clear vision. Recently, in addition to the conventional dehazing mechanisms, different types of deep generative adversarial networks (GAN) are applied to suppress the noise and improve the dehazing performance. But it is unclear how these algorithms would perform on h...
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#1Jun Su (ENSCP: Chimie ParisTech)H-Index: 1
#2Tao Zhu (ENSCP: Chimie ParisTech)
Last. Frédéric Labat (ENSCP: Chimie ParisTech)H-Index: 20
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A periodic hybrid density functional theory computational strategy is presented to model the heterointerface between the methylammonium lead iodide (MAPI) perovskite and titanium dioxide (TiO2 ), as found in perovskite solar cells (PSC), where the 4-chlorobenzoic acid (CBA) ligand is used to improve the stability and the band alignment at the interface. The CBA ligand acts as a bifunctional linker to efficiently connect the perovskite and the oxide moieties, ensuring the stability of the interfa...
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#1Cheng Peng (CAS: Chinese Academy of Sciences)H-Index: 1
#2Jinan Wang (CAS: Chinese Academy of Sciences)H-Index: 15
Last. Weiliang Zhu (CAS: Chinese Academy of Sciences)H-Index: 26
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A major challenge in computer-aided drug design is the accurate estimation of ligand binding affinity. Here, a new approach that combines the adaptive steered molecular dynamics (ASMD) and partial atomic charges calculated by semi-empirical quantum mechanics (SQMPC), namely ASMD-SQMPC, is suggested to predict the ligand binding affinities, with 24 HIV-1 protease inhibitors as testing examples. In the ASMD-SQMPC, the relative binding free energy (DeltaG) is reflected by the average maximum potent...
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Mathematical optimization
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