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Unique Performance Considerations for Printable Organic Semiconductor and Perovskite Radiation Detectors: Toward Consensus on Best Practice Evaluation

Advanced Functional Materials, EarlyView.
A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar, Matthew Large, Andrea Ciavatti, Laura Basiricò, Beatrice Fraboni, Paul J. Sellin, Attila J. Mozer, Marco Petasecca, Matthew J. Griffith   +8 more
wiley   +1 more source

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM-Water Interaction Mechanisms. [PDF]

Materials (Basel)
Alomari N, Aparicio S, Meyer P, Zeng Y, Cui S, Gutiérrez A, Atilhan M.   +6 more
europepmc   +1 more source

Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory. [PDF]

J Phys Chem A
Hasecke L, Breitenbach M, Gimferrer M, Oswald R, Mata RA.   +4 more
europepmc   +1 more source

Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials. [PDF]

J Chem Inf Model
Ferretti A, Melani G, Benedetti L, Sorodoc RA, Fortunelli A, Brancato G.   +5 more
europepmc   +1 more source

Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study. [PDF]

Molecules
Yao C, Wang M, Cao L.
europepmc   +1 more source

Plateaus in the Potentials of Density-Functional Theory: Analytical Derivation and Useful Approximations. [PDF]

J Chem Theory Comput
Rahat NE, Kraisler E.
europepmc   +1 more source

Mitigation of sulfide adsorption in natural gas by silanized stainless steel: insights from density functional theory. [PDF]

Sci Rep
Zhu H, Zhou L, Zhang P, Umar A, Baskoutas S, Zeng W.   +5 more
europepmc   +1 more source

Metal-dependant structural families of aminomethylphosphonic acid assemblies differentiated by ion mobility mass spectrometry and density functional theory.

Chem Commun (Camb)
Rusli O, Mun H, Neumaier M, Bakels S, Hes K, Lloyd Williams OH, Rijs AM, Ho J, Rijs NJ.   +8 more
europepmc   +1 more source

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Conceptual density functional theory.

Chemical Reviews, 2003
I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B.
P. Geerlings, F. Proft, W. Langenaeker
semanticscholar   +4 more sources