Results 181 to 190 of about 58,290 (291)

Enhancing Molecular High-Pressure Simulations by Implicit Solvation. [PDF]

J Phys Chem A
Kißing N, Zeller F, Neudecker T.
europepmc   +1 more source

Organic Photoelectrochemical Cells Beyond Performance: Interface and Catalyst Engineering for Durability

Advanced Energy Materials, EarlyView.
Organic photoelectrochemical cells based on π‐conjugated semiconductors offer a versatile platform for solar fuel generation. This review outlines operating principles, device architectures, and key metrics, and highlights advances in p‐ and n‐type photoelectrodes, interfacial engineering, and catalyst integration.
Jaehyeong Kim, Jung Min Ha, Yeonjeong Lee, Seung Won Oh, Wangyeon Lee, Munsu Kwon, Soonyong Lee, Jin Young Kim, Han Young Woo   +8 more
wiley   +1 more source

Generating Surface Geometry in Higher Dimensions using Local Cell Tilers

, 1998
In two dimensions contour elements surround two dimensional objects, in three dimensions surfaces surround three dimensional objects and in four dimensions hypersurfaces surround hyperobjects.
Hill, Steve, Roberts, Jonathan C.
core  

Effect of Electrode Potential on Oxygen Adsorption and Electronic Structure on WC (0001) Surface: An Implicit Solvent DFT Study. [PDF]

Materials (Basel)
Wang L, Wei J, Yin C, Liu Y, Bai F, Dong B.   +5 more
europepmc   +1 more source

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection. [PDF]

J Chem Theory Comput
Wingbermühle S, Biswas AD, Bonanni D, Shugaeva T, Gadioli D, Beránek J, Frumenzio G, Querciagrossa L, Piserchia A, Accordi G, Lunghini F, Talarico C, Emerson A, Martinovič J, Rosario Beccari A, Palermo G, Lindahl E.   +16 more
europepmc   +1 more source

Molecular Design Strategies for High‐Voltage Organic Cathodes

Advanced Energy Materials, EarlyView.
This work proposes molecular engineering strategies for high‐voltage organic cathode materials for Li‐ion batteries: (1) increase Li‐O coordination number (CN), (2) achieve a greater increase in aromaticity upon reduction (∆Aromaticity), and (3) add an electron‐withdrawing group (EWG), through a combined experimental and computational study on reported
Sungil Hong, Alae Eddine Lakraychi, Artur Lyssenko, Abhishek Ashwin Panchal, Harshan Reddy Gopidi, Pieremanuele Canepa, Rafael Gómez‐Bombarelli, Yan Yao, Rajeev Surendran Assary   +8 more
wiley   +1 more source

Implicit sub-stepping scheme for critical state soil models. [PDF]

Eng Comput
Bui HG, Niníc J, Meschke G.
europepmc   +1 more source

CFD modeling and sensitivity‐guided design of silicon filament CVD reactors

AIChE Journal, EarlyView.
Abstract Filament‐based chemical vapor deposition (CVD) for silicon (Si) coatings is often treated as an adaptation of planar deposition. But this overlooks fundamental shifts in transport phenomena and reaction kinetics. In filament CVD, the filament acts as a substrate, heat source, and flow disruptor simultaneously. In this work, we ask: What really
G. P. Gakis, G. Loachamín‐Suntaxi, I. G. Aviziotis, E. D. Koronaki, P. P. Filippatos, G. Chatzigiannakis, S. P. A. Bordas, D. Davazoglou, A. G. Boudouvis   +8 more
wiley   +1 more source

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source