Results 121 to 130 of about 12,451 (198)

A Hill-series approach to wavefunction nodes

, 2009
International audienceThe Hill-series method is shown to have several advantages for treating the Schrödinger equation when the wavefunction obeys the Dirichlet boundary condition Ψ(R) = 0.
Killingbeck, J.P.
core   +1 more source

A Critical Assessment of Bonding Descriptors for Predicting Materials Properties

Advanced Intelligent Discovery, EarlyView.
The impact of new bonding descriptors in machine learning models for predicting material properties is assessed. Improvements are validated using significance tests, and new, intuitive descriptors for screening lattice thermal conductivity and projected force constants are introduced.
Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen, Christina Ertural, Philipp Benner, Gian‐Marco Rignanese, Janine George   +6 more
wiley   +1 more source

Extending El Sayed's Rule by 1(n,π*)–3(n,π*) Rotation via Intramolecular Secondary Interaction Enables Room‐Temperature Circularly Polarized Phosphorescence in Solution

Angewandte Chemie, EarlyView.
Weak but skilled: Our results highlight the crucial role of intramolecular secondary interactions to induce an efficient ISC between formally identical 1(n,π*) and 3(n,π*) states in chiral thionated phthalimide derivatives. This unprecedented type of inter‐system crossing (ISC) extends the usual thinking of the El‐Sayed principle and enables the ...
Oscar Charpentier, Marie Guesdon, Catherine Demangeat, Maher Hojorat, Joseph Young, Emrys W. Evans, Vincent Dorcet, Nicolas Galland, Denis Jacquemin, Ludovic Favereau   +9 more
wiley   +2 more sources

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

The variational modulus density theory explains mechanical responses of cell membranes and membrane crosslinkers

Scientific Reports
Both classical mechanics and quantum mechanics explain Brownian motion. However, it remains unclear whether they are compatible with each other, as the physical and mathematical identity of the wavefunction in quantum mechanics has been elusive.
Jichul Kim
doaj   +1 more source

Bond Energy Descriptors Enable Machine Learning With Limited Data: Design of Capping Agents for Thermoplastic Polyurethane Recycling

Advanced Intelligent Discovery, EarlyView.
Data scarcity is a critical bottleneck for machine learning in applied chemistry. We show that physics‐informed descriptors enable a simple linear model to predict the deblocking temperatures of capped diisocyanates to within 11 °C from just 19 measurements, demonstrating that embedding physical insight into descriptors, rather than relying on ...
Remsha Rafiq, Barbaro Zulueta, Hannah Zucco, Ramakrishna Suresh, Jason E. Shoemaker, Michael Call, Daylan Sheppard, Glenn Cormack, John A. Keith, Götz Veser   +9 more
wiley   +1 more source

A quantum version of the classical Szilard engine

Open Physics, 2014
Bracken Paul
doaj   +1 more source

CO‐Adsorption on MgO Revisited: Polarization‐Resolved Identification of Step Edges as the Dominant Defects on MgO(100) and MgO(110)

Angewandte Chemie International Edition, EarlyView.
By combining polarization‐resolved IRRAS with hybrid HSE06 DFT calculations, we establish site‐specific vibrational fingerprints, adsorption geometries, and binding energies for CO on wide‐band‐gap MgO surfaces. Low‐coordinated Mg4c2+ step‐edge sites, rather than terrace Schottky defects, are identified as the dominant binding and reactive sites, with ...
Wangtao Li, Chengwu Yang, Pablo G. Lustemberg, Zairan Yu, Alexei Nefedov, Weijia Wang, Gianfranco Pacchioni, M. Veronica Ganduglia‐Pirovano, Yuemin Wang, Christof Wöll   +9 more
wiley   +1 more source

A revised double-slit experiment to explore the mechanism of photon wavefunction collapse by numerical design

AIP Advances
The double-slit experiment has long been pivotal in understanding matter’s wave–particle duality. A central question revolves around Born’s interpretation of wavefunction whether a single photon demonstrates a 50% probability of passing through each slit
Ankai Wang, Jixuan Zhang, Shengli Zou
doaj   +1 more source

The Quantum Wavefunction

, 2014
When most people think of physics, they think of what they learned in high school physics: that the world is fundamentally predictable. Given the position and velocity of a particle in space, it should be possible to predict its position at any moment in
Nagaganesh Jaladanki
core