Results 61 to 70 of about 1,493,686 (274)
DFT-calculated and experimental Raman and SERS spectra of melamine.
, 2016 The Raman spectra calculated by DFT (black, 1000×) and corresponding bulk Raman (red) and SERS (blue) spectra of melamine. Spectra are normalized to the most intensive peaks and offset for clarification.
Yue Yao (421960) +5 more
core +1 more source
Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy
Advanced Engineering Materials, EarlyView.Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang +6 more
wiley +1 more source
DFT in catalysis: Complex equations for practical computing applications in chemistry
Digital Chemical EngineeringDensity Functional Theory (DFT) has become the cornerstone of modern computational catalysis, providing a practical balance between accuracy and efficiency in describing molecular structure, bonding, and reactivity.
Artur Brotons Rufes +2 more
doaj +1 more source
Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method [PDF]
We describe a procedure for the calculation of quasi-diabatic states within the recently introduced DFT/MRCI(2) framework [J. Chem. Phys., 157, 164103 (2022)]. Based on an effective Hamiltonian formalism, the proposed procedure, which we term QD-DFT/MRCI(
Simon, Neville, Michael, Schuurman
core +2 more sources
Advanced Functional Materials, EarlyView.P4bm framework in NaNbO3‐Ba(Ti, Hf)O3 ferrodistortive relaxor entails short‐range and highly‐polar ferrodistortive orders. The abundant highly‐polar orders facilitate to increase entropy change, and robust octahedral oxygen tilt enables to impede thermal perturbations.
Feng Li +11 more
wiley +1 more source
X‐Functionality–Driven Photocatalytic Hydrogen Evolution in 2D 4‐X‐PEA2SnI4 Perovskites
Advanced Functional Materials, EarlyView.We report a water‐based synthesis of 2D 4‐X‐PEA2SnI4 perovskite microcrystals with prominent photocatalytic (PC) activity for H2 production. The synergy between organic functionalization and HI‐derived iodide scavenges holes suppress octahedral distortion, and favor electron accumulation, enabling a PC H2 evolution ∼20 µmol·g−1 and long‐term stability ...
Taeyeon Kim +21 more
wiley +1 more source
Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity
The Journal of Physical Chemistry B, 2013 A density functional theory study of eight oxicams was carried out in order to determine their global and local reactivities. These types of reactivities were measured by means of global and local reactivity descriptors coming from the conceptual density functional theory.
Martinez-Araya, Jorge Ignacio +2 more
openaire +4 more sources
Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a
International Journal of Photoenergy, 2013 The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT
Mónica Alvarado-González +2 more
doaj +1 more source
Electrospun Wood‐Derived Biopolymers as Electrodes in Electrochemical Energy Storage Technologies
Advanced Functional Materials, EarlyView.Electrospinning transforms wood‐derived cellulose and lignin into architecturally defined, binder‐free carbon electrodes with tuneable porosity and functionality. This review shows how fibre design enables decoupled charge and mass transport, enhancing performance across battery systems, while identifying key challenges in spinnability, scalability ...
Michael W. Thielke +3 more
wiley +1 more source
A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol
Molecules, 2016 The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have ...
Juan Frau +2 more
doaj +1 more source