Results 61 to 70 of about 170,778 (310)
An Iterative Ab Initio Non-Hermitian Floquet Method for Photoionization Resonances
, 2020 We present an efficient ab initio non-Hermitian Floquet method for computing the photoionization resonances of an electronic system interacting with linearly polarizedmonochromatic laser light.
sajeev, Y
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Building an ab initio solvated DNA model using Euclidean neural networks
, 2023 Accurately modeling large biomolecules such as DNA from first principles is fundamentally challenging due to the steep computational scaling of ab initio quantum chemistry methods. This limitation becomes even more prominent when modeling biomolecules in
William, Bricker +3 more
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Advanced Functional Materials, EarlyView.Rutile GeO2${\rm GeO}_{2}$ exhibits orientation‐dependent heat transport with temperature‐dependent anisotropy, showing higher cross‐plane thermal conductivity along [001] than along the equivalent in‐plane [100] and [010] directions. Temperature‐dependent TDTR measurements and first‐principles phonon calculations identify the microscopic phonon ...
Pouria Emtenani +9 more
wiley +1 more source
, 2021 Hydrogen bonding interactions central to various physicochemical processes are investigated in the present study using ab initio-based machine learning potential energy surfaces.
Shampa, Raghunathan
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Advanced Materials, EarlyView.AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll +19 more
wiley +1 more source
AIP Advances, 2023 A novel method for estimating the elastic modulus of doped semiconductors using ab initio calculation is demonstrated for a Si crystal. The elastic modulus of various materials basically depends on lattice constants on which dependence is shown by ab ...
Eiji Kamiyama, Koji Sueoka
doaj +1 more source
Chemical Physics Letters, 2020 Abstract We present high quality ab initio results (MRCI/aug-cc–pV5Z) on eleven Be3- states of X ∼ 2 B 1 , 12A1, 24B1, 34A2, 42Πg, 54Πg, 62B2, 7 4 Σ g - , 82B1, 92A2, and 102A1 symmetry spanning an energy range of about 30 kcal/mol. The ground anionic state is bound by 31.8 kcal/mol with respect to the ground X ∼
openaire +2 more sources
Ab initio and density functional theory study of the Monsanto catalytic cycle. [PDF]
, 1997 The results of an effective core potential ab initio and Density Functional Theory (DFT) quantum mechanical study of the rhodium- and iodide- catalysed Monsanto acetic acid cycle are presented.
Griffin, Tim Robert
core
Challenges for ab initio molecular dynamics simulations of electrochemical interfaces
, 2023 The modelling of electrochemical interfaces between a liquid electrolyte and an electrode from a quantum chemical perspective is typically done by performing ab initio molecular dynamics simulations.
Axel, Gross
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Advanced Materials, EarlyView.Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje +7 more
wiley +1 more source