Results 151 to 160 of about 7,932,784 (254)

Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes

Frontiers in Chemistry, 2021
Kshatresh Dutta Dubey, Binju Wang, Yubing Si, Syed Tarique Moin   +3 more
doaj   +1 more source

Capturing Hu Antigen R Domain Closure Through Supervised Molecular Dynamics Simulations. [PDF]

ChemMedChem
Cavastracci Strascia C, Dodaro A, Novello G, Menin S, Sturlese M, Salmaso V, Moro S.   +6 more
europepmc   +1 more source

Lone‐Pair‐Induced Lattice Distortion in Lead‐Free Hybrid Perovskites for High‐Performance Nanogenerators

Advanced Functional Materials, EarlyView.
A lead‐free tin‐based hybrid perovskite is designed in which stereochemically active lone‐pair electrons on tin distort the crystal lattice and break its symmetry. Blended into a flexible polymer, the material converts pressure into electricity at milliwatt‐scale power density and continues working far below freezing, powering a commercial wristwatch ...
Majid Haji Bagheri, Asif Abdullah Khan, Md Fahim Al Fattah, Mahmoud Almadhoun, Shamaila Shahzadi, Aixi Pan, Md Soyaeb Hasan, Henry Wu, Arash Aghigh, Bhawna Bhawna, François Légaré, Vivek Maheshwari, Dayan Ban   +12 more
wiley   +1 more source

Molecular dynamics simulations of EXAFS in germanium

Open Physics, 2011
Timoshenko Janis, Kuzmin Alexei, Purans Juris   +2 more
doaj   +1 more source

AlloPool is a deep learning framework that infers protein allostery from molecular dynamics simulations. [PDF]

PLoS Biol
Marfoglia M, Pedraza-Joya MA, Guirardel L, Chatzi Souleiman A, Barth P.   +4 more
europepmc   +1 more source

Reaction‐Time pH Stabilization by Poly(acrylic acid) with Ethanol‐Mediated Growth Control for Efficient Hydrothermal Sb2(S,Se)3 Solar Cells

Advanced Functional Materials, EarlyView.
Poly(acrylic acid) acts as a reaction‐time pH buffer during hydrothermal Sb2(S,Se)3 growth through its COOH/COO‐ equilibrium. When combined with ethanol‐regulated growth, this buffering strategy reduces Sb‐O related surface disorder, improves local electronic uniformity and carrier collection, and increases the champion solar‐cell efficiency to 10.25%,
Juhee Lee, Geumha Lim, Wookyung Jeon, Seongju Park, Jinwoo Chu, Yohan Yoon, William Jo, Byungha Shin   +7 more
wiley   +1 more source

Accelerating Electrolyte Discovery Using Generative Models and Molecular Dynamics Simulations. [PDF]

ACS Omega
Deerattrakul V, Duangdangchote S, Boonchun A, Iamprasertkun P.   +3 more
europepmc   +1 more source

Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br

Advanced Functional Materials, EarlyView.
Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter, Ryoma Sasaki, Kyra Strotmann, Wolfgang G. Zeier, Yoshitaka Tateyama   +4 more
wiley   +1 more source

Molecular Dynamics Simulations Reveal Structural Changes Associated with the ABCA1 R230C Functional Variant. [PDF]

Int J Mol Sci
de la Cruz-López JJ, Martínez-González LRT, Albortante-Morato C, Palma-Orozco R, Flores-Dorantes MT, Rosas-Trigueros JL.   +5 more
europepmc   +1 more source

Insulating‐Passivating Interfaces for Narrow‐Bandgap Tin‐Lead Perovskites Enable High‐Photovoltage in Single‐ and Double‐Junction Solar Cells

Advanced Functional Materials, EarlyView.
Combining field‐effect surface passivation of a narrow‐bandgap tin–lead perovskite by diammonium ions with introducing oleyl‐based amphiphiles to create insulating interface layers between the absorber and the adjacent hole and electron transporting layers increases the open‐circuit voltage to 91.5% of the detailed‐balance limit and enhances the power ...
Vishnu Vijayakumar, Christ H. L. Weijtens, Laura Bellini, Nick R. M. Schipper, Isabella Taupitz, Maxim Simmonds, Johannes C. Lambooij, Anuja Vijayan, Lana M. Kessels, Simon V. Quiroz Monnens, Guus J. W. Aalbers, Willemijn H. M. Remmerswaal, Stefan C. J. Meskers, Shuaifeng Hu, Junke Wang, Martijn M. Wienk, Henry J. Snaith, Steve Albrecht, René A. J. Janssen   +18 more
wiley   +1 more source