Results 151 to 160 of about 1,015,340 (312)

Estimation of the Enrichment of Cs in Molten Chloride and Fluoride Systems by Molecular Dynamics Simulation [PDF]

, 2001
Masahiko Matsumiya, Ryuzo Takagi
openalex   +1 more source

Simulation of Asphaltene Aggregation through Molecular Dynamics: Insights and Limitations

, 2017
T. Headen, E. Boek, G. Jackson, T. Totton, E. A. Müller   +4 more
semanticscholar   +1 more source

Continuous‐Flow Photocatalytic Degradation of Glyphosate and Aminomethylphosphonic Acid Under Simulated Sunlight with TiO2‐Coated Poly(vinylidene fluoride) Membrane

Advanced Functional Materials, EarlyView.
Glyphosate (GLY) and its primary metabolite, aminomethylphosphonic acid (AMPA), are photodegraded using a poly(vinylidene fluoride) membrane with immobilized titanium dioxide (PVDF‐TiO2) in a continuous flow‐through operation under solar light. At optimized conditions, the PVDF‐TiO2 membrane achieved 95% GLY and 80% AMPA removal with •O2− as the ...
Phuong B. Trinh, Siqi Liu, Nurul F. Himma, Béla Fiser, Andrea I. Schäfer   +4 more
wiley   +1 more source

Protein Model Quality Estimation Using Molecular Dynamics Simulation

ACS Omega, 2022
Jason Kurniawan, Takashi Ishida
doaj   +1 more source

Unveiling Phonon Contributions to Thermal Conductivity and the Applicability of the Wiedemann—Franz Law in Ruthenium and Tungsten Thin Films

Advanced Functional Materials, EarlyView.
Thermal transport in Ru and W thin films is studied using steady‐state thermoreflectance, ultrafast pump–probe spectroscopy, infrared‐visible spectroscopy, and computations. Significant Lorenz number deviations reveal strong phonon contributions, reaching 45% in Ru and 62% in W.
Md. Rafiqul Islam, Pravin Karna, Niraj Bhatt, Sandip Thakur, Helge Heinrich, Daniel M. Hirt, Saman Zare, Christopher Jezewski, Rinus T.P. Lee, Kandabara Tapily, John T. Gaskins, Colin D. Landon, Sean W. King, Ashutosh Giri, Patrick E. Hopkins   +14 more
wiley   +1 more source

Insights into G-Protein Coupled Receptors Activation from All-Atom Molecular Dynamics Simulations [PDF]

, 2010
Stefano Vanni, Marilisa Neri, Ivano Tavernelli, Ursula Röthlisberger   +3 more
openalex   +1 more source

Molecular Dynamics Simulation of Diffusion and Electrical Conductivity in Montmorillonite Interlayers

, 2016
J. Greathouse, R. Cygan, J. Fredrich, G. Jerauld   +3 more
semanticscholar   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

Investigation into Laser-Vibration-Assisted Cutting of Single-Crystal Silicon by Molecular Dynamics Simulation. [PDF]

Micromachines (Basel)
Chu J, Yang Y, Zang Y, Ke J, Wang Z, Chen C, He J, Xu A, She Z.   +8 more
europepmc   +1 more source

Publisher’s Note: “Ab initio molecular dynamics simulation of the H/InP(100)–water interface” [J. Chem. Phys. 117, 872 (2002)] [PDF]

, 2002
Narayanan Gayathri, Sergei Izvekov, Gregory A. Voth   +2 more
openalex   +1 more source