Glass-ceramics in dentistry: Fundamentals, technologies, experimental techniques, applications, and open issues
Dental glass-ceramics (DGCs) are developed by controlled crystallization of oxide glasses
and form an important group of biomaterials used in modern dentistry. They are also of great …
and form an important group of biomaterials used in modern dentistry. They are also of great …
Global optimization of clusters, crystals, and biomolecules
DJ Wales, HA Scheraga - Science, 1999 - science.org
Finding the optimal solution to a complex optimization problem is of great importance in
many fields, ranging from protein structure prediction to the design of microprocessor …
many fields, ranging from protein structure prediction to the design of microprocessor …
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
The problem of determining which activated (and slow) transitions can occur from a given
initial state at a finite temperature is addressed. In the harmonic approximation to transition …
initial state at a finite temperature is addressed. In the harmonic approximation to transition …
Energy landscapes
DJ Wales - Atomic clusters and nanoparticles. Agregats atomiques …, 2002 - Springer
This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …
Minima hop**: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
S Goedecker - The Journal of chemical physics, 2004 - pubs.aip.org
A method is presented that can find the global minimum of very complex condensed matter
systems. It is based on the simple principle of exploring the configurational space as fast as …
systems. It is based on the simple principle of exploring the configurational space as fast as …
Comparison of methods for finding saddle points without knowledge of the final states
Within the harmonic approximation to transition state theory, the biggest challenge involved
in finding the mechanism or rate of transitions is the location of the relevant saddle points on …
in finding the mechanism or rate of transitions is the location of the relevant saddle points on …
A doubly nudged elastic band method for finding transition states
SA Trygubenko, DJ Wales - The Journal of chemical physics, 2004 - pubs.aip.org
Locating transition states on a potential energy surface PES provides an important tool in the
study of dynamics using statistical rate theories. 1–3 Here we define a transition state …
study of dynamics using statistical rate theories. 1–3 Here we define a transition state …
Methods for finding saddle points and minimum energy paths
The problem of finding minimum energy paths and, in particular, saddle points on high
dimensional potential energy surfaces is discussed. Several different methods are reviewed …
dimensional potential energy surfaces is discussed. Several different methods are reviewed …
Partial differential equations and stochastic methods in molecular dynamics
The objective of molecular dynamics computations is to infer macroscopic properties of
matter from atomistic models via averages with respect to probability measures dictated by …
matter from atomistic models via averages with respect to probability measures dictated by …
Direct observation of defect range and evolution in ion-irradiated single crystalline Ni and Ni binary alloys
Energetic ions have been widely used to evaluate the irradiation tolerance of structural
materials for nuclear power applications and to modify material properties. It is important to …
materials for nuclear power applications and to modify material properties. It is important to …