Results 91 to 100 of about 15,459,849 (275)

A global spacetime optimization approach to the real-space time-dependent Schrödinger equation

Machine Learning: Science and Technology
The time-dependent Schrödinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials science.
Enze Hou, Yuzhi Liu, Linxuan Zhang, Difa Ye, Lei Wang, Han Wang   +5 more
doaj   +1 more source

First principles global optimization of metal clusters and nanoalloys

Advances in Physics: X, 2018
The global optimization of nanoparticles, such as pure or bimetallic metal clusters, has become a very important and sophisticated research field in modern nanoscience.
Marc Jäger, Rolf Schäfer, Roy L. Johnston   +2 more
doaj   +1 more source

Is Quantum Chemistry a Degenerating Research Programme? [PDF]

, 2007
This note is intended to address one particular issue in the relative status of Quantum Chemistry in comparison to both Chemistry and Physics. It has been suggested, in the context of the question of the reduction relations between Chemistry and Physics ...
Hettema, Hinne
core  

Origin of the Absorption Maxima of the Photoactive Yellow Protein Resolved via Ab Initio Multiconfigurational Methods [PDF]

, 2008
We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab initio multireference ...
Oliva, Mónica, Andre, Juan, Martí, Sergio, Olivucci, Massimo, Coto, Pedro B., Merchán, Manuela, Andrés, Juan, Martí Forés, Sergio, Pedro B. Coto (1283172), Manuela Merchán (1271907), Mónica Oliva (2434093), Sergio Martí (2434090), Massimo Olivucci (1292064), Juan Andrés (1288527)   +13 more
core   +1 more source

TiO6 as a Compensatory Structural Unit in Co‐Free, High‐Ni Layered Oxide for Durable Lithium‐Ion Batteries

Advanced Science, EarlyView.
Ti substitution stabilizes Co‐free high‐Ni layered oxides through both structural and electronic effects. TiO6 octahedra act as compensatory structural units that help interrupt cooperative Jahn–Teller distortion and suppress detrimental phase transitions, while the electron‐withdrawing inductive effect of Ti stabilizes the oxygen lattice. As a result,
Bixian Ying, Zhenjie Teng, Jun Wang, Honghong Tian, Charlotte von Petersdorff‐Campen, Rommel T. Tolla, Iuliia Mikulska, Linus Voigt, Sascha Nowak, Verena Naber, Alexander Schökel, Yuanming Liu, Michael Merz, Peter Nagel, Stefan Schuppler, Katja Frenzel, Adrian Jonas, Lena Mathies, Martin Winter, Karin Kleiner   +19 more
wiley   +1 more source

Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements [PDF]

, 2015
The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the ...
Simen Sommerfelt Reine, Mozgawa, Krzysztof, Helmut Harbrecht, Krzysztof Mozgawa, Reine, Simen Sommerfelt, Monica Bugeanu, Bugeanu, Monica, Reine, Simen, Di Remigio, Roberto, Frediani, Luca, Roberto Di Remigio, Luca Frediani, Harbrecht, Helmut, Frediani L, Mozgawa K, Di Remigio R, Reine SS, Harbrecht H, Bugeanu M   +18 more
core   +1 more source

High‐Pressure Modulation of Breathing Kagome Lattice: Cascade of Lifshitz Transitions and Evolution of the Electronic Structure

Advanced Science, EarlyView.
External pressure directly tunes the breathing distortion of the kagome lattice in Fe3Sn2, suppressing it near 15 GPa and reversing it at higher pressures. This structural modulation drives a cascade of Lifshitz transitions, reconstructs the Fermi surface, strengthens electronic correlations and carrier localization, and modifies ultrafast electron ...
Marcos Vinicius Gonçalves‐Faria, Maxim Wenzel, Yuk Tai Chan, Olga Iakutkina, Francesco Capitani, Davide Comboni, Michael Hanfland, Qi Wang, Hechang Lei, Martin Dressel, Alexander A. Tsirlin, Alexej Pashkin, Stephan Winnerl, Manfred Helm, Ece Uykur   +14 more
wiley   +1 more source

Modeling the combustion chemistry of typical nitramine monopropellants: A critical review

FirePhysChem
Solid propellant is the power source of various types of solid engines, such as missiles and space vehicles, and its combustion performance directly affects the combat effectiveness and survivability of missile weapons.
Hongqiang Zhang, Yan Zhang, Xiaoyuan Zhang   +2 more
doaj   +1 more source

Design Rules for Quantitative Control of Intragrain Planar Defects in Halide Perovskites

Advanced Science, EarlyView.
Dose‐budgeted electron microscopy reveals the design rules governing intragrain planar defects in halide perovskites: {112}t ferroelastic twins proliferate with increasing tetragonality and grain size, whereas {111}c twins and stacking faults emerge as the lattice approaches cubic symmetry.
Byeongjun Gil, So Jeong Park, Jin Young Kim, Miyoung Kim   +3 more
wiley   +1 more source

New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S) + H2

, 2011
New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S ...
翟红生, 韩克利
core