Results 151 to 160 of about 16,692,771 (272)

Repulsive inverse-distance interatomic interaction from many-body quantum electrodynamics. [PDF]

Sci Adv
Di Cairano L, Gori M, Karimpour R, Tkatchenko A.   +3 more
europepmc   +1 more source

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach. [PDF]

J Chem Theory Comput
Mester D, Kállay M.
europepmc   +1 more source

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 more
wiley   +1 more source

Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes. [PDF]

J Phys Chem A
Fishman V, Martin JML, Boese AD.
europepmc   +1 more source

Limits to the Hall Effect and Other Nonreciprocal Effects in Three‐Dimensional Metamaterials

Advanced Materials, EarlyView.
Comprehensive and fundamental bounds on nonreciprocal effects in three‐dimensional metamaterials are derived. They reveal that the effective Hall mobility cannot exceed the largest constituent mobility, that, under certain conditions, the Verdet constant cannot be enhanced, and that, for constituents with Hall coefficients of the same sign, the largest
Christian Kern, Graeme W. Milton
wiley   +1 more source

HOT [Higher Order Thinking Network newsletter]. #1. 2013: Spring.

, 2013
Quarterly; Began with issue 01 (spring 2013).; Newsletter of the Higher Order Thinking Schools Network.; Harvested from the web on 3/11 ...
Higher Order Thinking Schools Network (Conn.),
core  

Benchmarking the Performance of Different Density Functionals for Quantum Anharmonic Vibrational Spectral Calculations. [PDF]

Chem Asian J
Sharma D, Prakash N, Sharma M, Roy TK.
europepmc   +1 more source

Sub‐Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene

Advanced Materials, EarlyView.
In self‐assembled, reproducible, large‐area, quasi‐pristine graphene nanowrinkles, extreme curvature forces out‐of‐plane π‐electrons toward hybridization, driving a transition from classical to quantum orbital flexoelectricity. As curvature approaches the fundamental physical limit set by the C─C bond length, the resulting polarization increases by ...
Sathvik Ajay Iyengar, James G. McHugh, Jonathan P. Salvage, Robert Vajtai, Venkataramana Gadhamshetty, Alan B. Dalton, Manoj Tripathi, Pulickel M. Ajayan, Vincent Meunier   +8 more
wiley   +1 more source

The Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method. [PDF]

J Chem Theory Comput
Bintrim SJ, Ransford ER, Carter-Fenk K.
europepmc   +1 more source