Results 221 to 230 of about 683,210 (331)

Quantum Mechanical Analysis Based on Perturbation Theory of CdSe/ZnS Quantum-Dot Light-Emission Properties. [PDF]

Nanomaterials (Basel), 2022
Lee H, Kim D.
europepmc   +1 more source

Unveiling Phonon Contributions to Thermal Conductivity and the Applicability of the Wiedemann—Franz Law in Ruthenium and Tungsten Thin Films

Advanced Functional Materials, EarlyView.
Thermal transport in Ru and W thin films is studied using steady‐state thermoreflectance, ultrafast pump–probe spectroscopy, infrared‐visible spectroscopy, and computations. Significant Lorenz number deviations reveal strong phonon contributions, reaching 45% in Ru and 62% in W.
Md. Rafiqul Islam, Pravin Karna, Niraj Bhatt, Sandip Thakur, Helge Heinrich, Daniel M. Hirt, Saman Zare, Christopher Jezewski, Rinus T.P. Lee, Kandabara Tapily, John T. Gaskins, Colin D. Landon, Sean W. King, Ashutosh Giri, Patrick E. Hopkins   +14 more
wiley   +1 more source

Approximation to Second Order N-Electron Valence State Perturbation Theory: Limiting the Wave Function within Singles. [PDF]

J Chem Theory Comput
Guo Y, Pernal K.
europepmc   +1 more source

Linear-Scaling Systematic Molecular Fragmentation Approach for Perturbation Theory and Coupled-Cluster Methods. [PDF]

J Chem Theory Comput, 2022
Bozkaya U, Ermiş B.
europepmc   +1 more source

Formulation of the theory of perturbations for complicated models. Part II: weather prediction

, 1975
G. I. Marchuk
openalex   +2 more sources

Decoupling Size and Electronic Effects in Doped SrTiO3 Photocatalysts Through Surface Area–Normalized CO2 Hydrogenation Rates

Advanced Functional Materials, EarlyView.
Exploring the photocatalytic reverse water–gas shift (RWGS) reaction on doped SrTiO3 nanoparticle films, reveals that normalizing catalytic rates by the catalyst's specific surface area (SSA) disentangled surface area effects from the catalyst's intrinsic material properties.
Dikshita Bhattacharyya, Baliana Shani, Isaac Holmes‐Gentle, Gerardo T Martinez, Martyn McLachlan, Nicola Seriani, Ludmilla Steier   +6 more
wiley   +1 more source

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory. [PDF]

J Chem Theory Comput
Shumberger BM, Pearce KC, Crawford TD.
europepmc   +1 more source

Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory [PDF]

, 2013
Yann Cornaton, Alexandrina Stoyanova, Hans Jørgen Aa. Jensen, Emmanuel Fromager   +3 more
openalex   +1 more source

Reevaluating the Activity of ZIF‐8 Based FeNCs for Electrochemical Ammonia Production

Advanced Functional Materials, EarlyView.
Though receiving much attention, the field of electrochemical nitrogen reduction reaction (eNRR) to ammonia is marked by doubts about whether this reaction is possible in aqueous media. This work sheds light on this question for iron single‐atom on N‐doped carbon (FeNC) catalysts—a class of well‐known catalysts that is also worth testing for the sister
Caroline Schneider, S. Esmael Balaghi, Niklas Ortlieb, Patrick Elsaesser, Sima Heidari, Christopher S. Allen, Anna Fischer   +6 more
wiley   +1 more source

Efficient Implementation of Approximate Fourth Order <i>N</i>-Electron Valence State Perturbation Theory. [PDF]

J Chem Theory Comput
Kempfer EM, Sivalingam K, Neese F.
europepmc   +1 more source