Results 241 to 250 of about 78,330 (316)

Computation of Protein-Ligand Binding Free Energies with a Quantum Mechanics-Based Mining Minima Algorithm. [PDF]

J Chem Theory Comput
Schlinsog M, Sattasathuchana T, Xu P, Guidez EB, Gilson MK, Potter MJ, Gordon MS, Webb SP.   +7 more
europepmc   +1 more source

Facet‐Specific PbS Quantum Dot Passivation Using Halide Perovskites for SWIR Photodetectors

Advanced Materials Interfaces, EarlyView.
PbS quantum dots (QDs) are emerging as powerful short‐wave infrared photodetectors, yet the passivation mechanism of large QDs by perovskites ‐ critical for their stability ‐ remains unexplained. Here, we unveil the ligand structure of CH3NH3PbI3 (MAPI)‐passivated 4‐nm PbS QDs using FTIR, XPS, SEM, NMR, and DFT.
L. Paillardet, M. Gromova, D. Liu, A. S. Vasenko, O. V. Prezhdo, S. Alarab, G. De Paëpe, G. Lefevre, S. Charlot, O. Gourhant, B. Mortini, P. Reiss, J.‐M. Verilhac, D. Aldakov   +13 more
wiley   +1 more source

Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C-H activation with directing groups. [PDF]

Beilstein J Org Chem
Seumer J, Ree N, Jensen JH.
europepmc   +1 more source

Xenes for Sustainable Energy: A Roadmap From First‐Principles Design to Practical Deployment

Advanced Materials Interfaces, EarlyView.
Emerging 2D Xenes are advancing from theoretical predictions toward practical energy‐storage and conversion technologies through the integration of first‐principles modelling, experimental synthesis, electrochemical validation, and AI‐assisted materials design, enabling accelerated discovery of high‐performance and sustainable electrochemical systems ...
Onur Karaman, Ceren Karaman
wiley   +1 more source

Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics-molecular mechanics techniques. [PDF]

Pure Appl Chem
Nikkel DJ, Wetmore SD.
europepmc   +1 more source

On the Friction and Wear Mechanisms of Electrified Steel Contacts in CO2: Unveiling the Role of Carbon‐Rich Tribofilms Under Dry Sliding Conditions

Advanced Materials Interfaces, EarlyView.
This study investigates friction and wear of AISI 52100 steel under dry sliding in CO2, air, and N2 atmospheres, with and without contact electrification. CO2 forms a stable carbon‐rich tribofilm that reduces friction by ∼30% and wear by ∼85%. High‐resolution TEM, EELS, and molecular dynamics reveal pressure‐dependent lubrication mechanisms, showing ...
Julio A. Cao‐Romero‐Gallegos, Seungjoo Lee, Cagatay Yelkarasi, Leonardo I. Farfan‐Cabrera, Ryuichi Okamoto, Hitoshi Washizu, Ali Erdemir   +6 more
wiley   +1 more source

MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics. [PDF]

Sci Data
Chen L, Medrano Sandonas L, Traber P, Dianat A, Tverdokhleb N, Hurevich M, Yitzchaik S, Gutierrez R, Croy A, Cuniberti G.   +9 more
europepmc   +1 more source

An Ultra‐Reliable and Highly Sensitive Flexible Piezoelectric Pressure Sensor Based on Vertically Aligned Gallium Nitride Microrod Arrays on Graphene

Advanced Materials Interfaces, EarlyView.
A flexible and highly reliable piezoelectric pressure sensor based on GaN p–n homojunction microrod arrays on graphene is demonstrated. The sensor exhibits high sensitivity, rapid response, excellent cyclic durability, and stable performance after thermal aging and PBS immersion, highlighting its potential for harsh‐environment and biomedical pressure ...
Asad Ali, Han Ik Kim, Seokje Lee, Imhwan Kim, Hongseok Oh, Gyu‐Chul Yi   +5 more
wiley   +1 more source

Prediction of enzyme inhibition (IC₅₀) using a combination of protein-ligand docking and semiempirical quantum mechanics. [PDF]

J Mol Model
Glen RC, Cole JC, Stewart JJP.
europepmc   +1 more source

Advances in Halide Perovskites for Photon Radiation Detectors

Advanced Materials Technologies, EarlyView.
This work highlights recent progress in perovskite‐based photon radiation detectors, covering organic–inorganic hybrid, inorganic, lead‐free double, and vacancy‐ordered halide perovskites. Their detection performance is compared, material‐specific advantages and challenges are examined, and provides insight into current limitations and future ...
Liangling Wang, Jieqi Wang, Xiaojun Cui, Carsten Ronning   +3 more
wiley   +1 more source