Results 281 to 290 of about 1,343,407 (337)

Excitation Energy Transfer between Porphyrin Dyes on a Clay Surface: A Study Employing Multifidelity Machine Learning

Advanced Theory and Simulations, EarlyView.
Inspired by natural light‐harvesting systems, this study computationally investigates a synthetic antenna by arranging cationic free‐base porphyrin molecules on an anionic clay surface. Using a multiscale quantum mechanics/molecular mechanics (QM/MM) approach combined with a multifidelity machine learning method, excitation energies are predicted ...
Dongyu Lyu, Vivin Vinod, Matthias Holzenkamp, Yannick Marcel Holtkamp, Sayan Maity, Carlos R. Salazar, Ulrich Kleinekathöfer, Peter Zaspel   +7 more
wiley   +1 more source

Mathematical modelling and analysis of the adaptive dynamics in mosquito populations: uniform persistence of malaria infection. [PDF]

J Math Biol
Diop B, Ducrot A, Seydi O.
europepmc   +1 more source

Assessment and Comparative Study of Free and Commercial Numerical Software Packages for Lithium‐Ion Battery Modeling

Advanced Theory and Simulations, EarlyView.
This study evaluates the simulation capabilities of lithium‐ion battery (LIB) electrochemical simulation software packages. The benchmark simulation results reveal the impacts of parameter sensitivity to solver performance and stability. The guidelines to troubleshooting common solver failures at high current rates lowers the steep learning curve to ...
Kenneth C. Nwanoro, Michael P. Mercer, Harry E. Hoster   +2 more
wiley   +1 more source

Two Types of Temporal Symmetry in the Laws of Nature. [PDF]

Entropy (Basel)
Klimenko AY.
europepmc   +1 more source

Modeling Electrical Transport in Random Networks Composed of Metal‐Oxide Nanowires: The Transition from Junction‐Dominated to Nanowire‐Dominated Regime

Advanced Theory and Simulations, EarlyView.
This study proposes a model for the electrical transport properties of random networks of metal oxide nanowires. Based on the characteristic lengths and energies of nanowires, it allows for discussing the transition from the junction‐dominated to the nanowire‐dominated transport regime.
Andrea Ponzoni
wiley   +1 more source

Stability analysis, [Formula: see text] model expansion method, and diverse chaos-detecting tools for the DSKP model. [PDF]

Sci Rep
Ullah MS, Ali MZ, Roshid HO.
europepmc   +1 more source

Guesstimation of Molecular Ensemble Electrostatics Properties Through SCERPA‐DFT Calculation: Molecular Field‐Coupled Nanocomputing as a Case Study

Advanced Theory and Simulations, EarlyView.
This work presents a framework combining the Self‐Consistent Electrostatic Potential Algorithm (SCERPA) and Density‐Functional Theory calculations to efficiently evaluate the electronic properties of molecular ensembles. The approach achieves ab initio‐comparable precision while significantly reducing computation time and provides the first DFT ...
Yuri Ardesi, Fabrizio Mo, Marco Vacca, Gianluca Piccinini, Mariagrazia Graziano   +4 more
wiley   +1 more source

Mathematical modeling and optimal control of depression dynamics influenced by saboteurs. [PDF]

Sci Rep
Nivetha S, Karthik A, Tandon A, Ghosh M.
europepmc   +1 more source

Genetics‐Based Targeting Strategies for Precise Neuromodulation

Advanced Science, EarlyView.
In this Review, the fundamental principles and implementation protocols of genetics‐based precision neuromodulation are first introduced. Then, wireless and low‐invasive strategies based on nano‐transducing materials are highlighted, along with a dissection and analysis of the strengths and weaknesses of representative studies.
Yuyuan He, Zhidong Wei, Jianda Xu, Fei Jin, Tong Li, Lili Qian, Juan Ma, Weiying Zheng, Negar Javanmardi, Ting Wang, Kangjian Sun, Zhang‐Qi Feng   +11 more
wiley   +1 more source

Exploring the combined effect of optimally controlled chemo-stem cell therapy on a fractional-order cancer model. [PDF]

PLoS One
Dehingia K, Alharbi SA, Jahman Alqarni A, Areshi M, Alsulami M, Daher Alsemiry R, Allogmany R, Emadifar H, Ur Rahman M.   +8 more
europepmc   +1 more source