Results 81 to 90 of about 1,053,365 (324)
Ab initio theory of the nitrogen-vacancy center in diamond
Nanophotonics, 2019 The nitrogen-vacancy (NV) center in diamond is a solid-state defect qubit with favorable coherence time up to room temperature, which could be harnessed in several quantum-enhanced sensor and quantum communication applications, and has a potential in ...
Á. Gali
semanticscholar +1 more source
Accurateab InitioSpin Densities
Journal of Chemical Theory and Computation, 2012 We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the ...
Boguslawski, Katharina +3 more
openaire +4 more sources
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 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
Ab initio thermodynamics of liquid and solid water [PDF]
Proceedings of the National Academy of Sciences of the United States of America, 2018 Significance A central goal of computational physics and chemistry is to predict material properties by using first-principles methods based on the fundamental laws of quantum mechanics.
Bingqing Cheng +4 more
semanticscholar +1 more source
Ab Initio Theory of Light-ion Reactions
, 2010 The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Al Falou +11 more
core +2 more sources
Opacity data for HCN and HNC from a new ab initio line list [PDF]
, 2002 A new extensive ab initio rotation-vibration HCN/HNC line list is presented. The line list contains rotation-vibration energy levels, line frequencies, and line strengths for transitions between states with energy less than 18,000 cm-1 and with J≤60 ...
Harris, G.J. +2 more
core +1 more source
Defect Analysis of the β– to γ–Ga2O3 Phase Transition
Advanced Functional Materials, EarlyView.The role of defects at all the relevant stages of the β$\beta$‐ to γ$\gamma$‐Ga2O3 polymorph transition is investigated using a multi method approach. The positron annihilation spectroscopy based results show that the defect density decreases after the transition, and that changes in defect configuration within the γ phase occur with increasing ...
Umutcan Bektas +9 more
wiley +1 more source
Ab Initio Nonadiabatic Quantum Molecular Dynamics.
Chemical Reviews, 2018 The Born-Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena.
B. Curchod, T. Martínez
semanticscholar +1 more source
Ab initio energies of nonconducting crystals by systematic fragmentation [PDF]
, 2015 A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has been adapted to estimate the total electronic energy of crystal lattices. The fragmentation method can be employed with any ab
Collins, Michael A. +1 more
core +1 more source