Results 261 to 270 of about 621,380 (345)

Structure, Thermodynamics and Cooperativity of the Glucocorticoid Receptor DNA-binding Domain in Complex with Different Response Elements. Molecular Dynamics Simulation and Free Energy Perturbation Studies

, 1995
Mats Eriksson, Lennart Nilsson
openalex   +1 more source

Controlled Aggregation of Pyrene‐Based Supramolecular Nanostructures for Light‐Driven Switchable H2 or H2O2 Production

Advanced Functional Materials, EarlyView.
This work reports the self‐assembly of a pyrene derivative into two distinct nanostructures and their application in visible‐light photocatalysis. The two nanostructures exhibit completely different yet complementary photocatalytic activities, promoting either H2 or H2O2 evolution.
Marianna Barbieri, Matilde Doardo, Ilaria Fortunati, Anna Fortunato, Elisabetta Collini, Francesca Arcudi, Luka Ðorđević   +6 more
wiley   +1 more source

Investigation on antineoplastic potential of Barleria lupulina Lindl: From phytochemical profiling to molecular dynamics simulation assessment. [PDF]

J Ayurveda Integr Med
Banerjee S, Das A, Bose S, Banerjee S, Bishayee A, Bishayee A.   +5 more
europepmc   +1 more source

Simulation of Surface and Grain Boundary Properties of Alumina by Molecular Dynamics Method

, 1998
Hiroshi Suzuki, Hideaki Matsubara, J. Kishino, Toshiharu Kondoh   +3 more
openalex   +2 more sources

Composition and Resulting Band Alignment at the TiO2/InP Heterointerface: A Fundamental Study Combining Photoemission Spectroscopy and Theory

Advanced Functional Materials, EarlyView.
The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour, Muhammad Nawaz Qaisrani, Christian Höhn, Johannes Laurenz Wolf, Negin Mogharehabed, Jennifer Velazquez Rojas, Wolfram Jaegermann, Erich Runge, Roel van de Krol, Thomas Hannappel, Christian Dreßler, Agnieszka Paszuk   +11 more
wiley   +1 more source

Precision spatiotemporal analysis of large-scale compound-protein interactions through molecular dynamics simulation. [PDF]

PNAS Nexus
Matsumoto S, Isaka Y, Kanada R, Ma B, Araki M, Chiba S, Tokuhisa A, Iwata H, Ishida S, Akinaga Y, Terayama K, Kojima R, Harada Y, Takemura K, Honma T, Kitao A, Okuno Y.   +16 more
europepmc   +1 more source

Z‐Scheme Water Splitting Systems Based on Solid‐State Electron Conductors

Advanced Functional Materials, EarlyView.
This review examines the latest advances in Z‐scheme overall water splitting (OWS) systems for solar hydrogen production. These systems consist of suspended or immobilized hydrogen evolution photocatalysts (HEPs) and oxygen evolution photocatalysts (OEPs).
Chen Gu, Takashi Hisatomi, Tsuyoshi Takata, Kazunari Domen   +3 more
wiley   +1 more source

Molecular Dynamics Simulation of the Effects of Anionic-Nonionic Surfactants on Interfacial Properties of the Oil-Water Interface. [PDF]

ACS Omega
Chen Z, Zhu Y, Zhong J, Liu P, Wang Y, Yu H, Zhang L, Ma L, Sun D, Xia K.   +9 more
europepmc   +1 more source

Defect‐Induced Selectivity Modulation Using Copper Triazole Molecular Frameworks for Electrochemical CO2 Reduction

Advanced Functional Materials, EarlyView.
A Cu‐triazole and D‐Cu‐triazole MOF is studied for eCO2RR. After introducing open metal sites and reducing the particle size through a competitive coordination strategy with N,N‐diethylformamide, the defects significantly enhance and alter the catalytic properties with increased selectivity for C2+ products. Abstract Metal–organic frameworks (MOFs) are
Anirudha Shekhawat, Debanjan Das, Ridha Zerdoumi, Muhammad Adib Abdillah Mahbub, Bashir Eid, Shubhadeep Chandra, Sabine Seisel, Wolfgang Schuhmann   +7 more
wiley   +1 more source