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Journal of Computational Chemistry, ISSN 0192-8651, 09/2018, Volume 39, Issue 23, pp. 1913 - 1921
The free‐energy landscape is an important factor for understanding the conformational equilibria of chemical reactions, and many techniques have been developed... 
umbrella sampling | minimum free energy path | free energy landscape | scaled hypersphere search | molecular dynamics simulation | METADYNAMICS | FORCE | EQUILIBRIUM | DYNAMICS | SIMULATIONS | CHEMISTRY, MULTIDISCIPLINARY | SURFACES | Molecular dynamics
Journal Article
MULTISCALE MODELING & SIMULATION, ISSN 1540-3459, 2019, Volume 17, Issue 2, pp. 873 - 898
We analyze the convergence of the string method of E, Ren, and Vanden-Eijnden [J. Chem. Phys., 126 (2007), 164103] to a minimum energy path. Under some... 
MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | convergence | minimum energy path | SYSTEMS | PHYSICS, MATHEMATICAL | stability | string method
Journal Article
Journal of Magnetism and Magnetic Materials, ISSN 0304-8853, 2002, Volume 250, Issue 1-3, pp. 12 - 19
Minimum energy paths and energy barriers are calculated for complex micromagnetic systems. The method is based on the nudged elastic band method and uses... 
Energy barriers | Rare events | Minimum energy path | Perpendicular recording | Micromagnetics | PHYSICS, CONDENSED MATTER | PARTICLES | energy barriers | minimum energy path | MATERIALS SCIENCE, MULTIDISCIPLINARY | perpendicular recording | PERPENDICULAR RECORDING MEDIA | micromagnetics | rare events | REVERSAL
Journal Article
Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, 10/2017, Volume 25, Issue 8, p. 85006
For most steels, the aging-or radiation-induced hardenability of Cu precipitates has been concerned for many years. Experiments show that Fe-Cu alloys undergo... 
Fe-Cu alloys | constrained string method | minimum energy path | non-classical clustering | phase field model | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | COPPER | MODEL | SIMULATION | MORPHOLOGIES | STEEL | ATOM-PROBE | NUCLEATION
Journal Article
Journal Article
physica status solidi (b), ISSN 0370-1972, 09/2016, Volume 253, Issue 9, pp. 1799 - 1807
By means of DFT calculations, we have individuated a minimum‐energy path connecting two energy minima of clean graphene on clean and relaxed oxygen‐terminated... 
van der Waals bond | density functional theory calculations | covalent bonds | graphene on α‐quartz | minimum energy path | graphene on α-quartz | DENSITY | PRESSURE | PHYSICS, CONDENSED MATTER | graphene on alpha-quartz | TRANSPORT | APPROXIMATION | GROWTH | POINTS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 08/2009, Volume 30, Issue 11, pp. 1649 - 1653
Journal Article
Communications in Computational Physics, ISSN 1815-2406, 08/2013, Volume 14, Issue 2, pp. 265 - 275
We present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy... 
Dislocation nucleation | Rare events | Minimum energy path | String method | METALS | minimum energy path | HELIX FORMATION | dislocation nucleation | SADDLE-POINTS | ELASTIC BAND METHOD | PHYSICS, MATHEMATICAL | DEFORMATION | string method
Journal Article
Computational Materials Science, ISSN 0927-0256, 06/2017, Volume 133, pp. 194 - 199
The energy landscape over configurational change of defects in carbon nanotube (CNT) is clarified for a variety of distributions of Stone–Wales defects and... 
Stability | Equilibrium configuration | Minimum energy path | Carbon nanotube with defects | SINGLE | MATERIALS SCIENCE, MULTIDISCIPLINARY | JUNCTIONS | GRAPHENE | DIPOLE | ANTI-DISLOCATION | Nanotubes | Mechanical engineering | Analysis
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2011, Volume 135, Issue 22, pp. 224108 - 224108-9
The ability to efficiently locate transition states is critically important to the widespread adoption of theoretical chemistry techniques for their ability to... 
NUDGED ELASTIC BAND | SYNCHRONOUS-TRANSIT | REACTION COORDINATE | MINIMUM ENERGY PATHS | FINDING TRANSITION-STATES | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | SURFACE | POTENTIAL-ENERGY | ALANINE DIPEPTIDE
Journal Article
Annual Review of Physical Chemistry, ISSN 0066-426X, 05/2010, Volume 61, Issue 1, pp. 391 - 420
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2011, Volume 32, Issue 8, pp. 1769 - 1771
A recent letter to the editor (Quapp and Bofill, J Comput Chem 2010, 31, 2526) claims that the nudged elastic band (NEB) method can converge toward gradient... 
steepest descent paths | nudged elastic band | gradient extremal path | minimum energy path | saddle points | REACTION COORDINATE | MINIMUM ENERGY PATHS | TANGENT | SADDLE-POINTS | POTENTIAL-ENERGY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2004, Volume 126, Issue 12, pp. 3910 - 3919
Periodic, self-consistent, Density Functional Theory (PW91-GGA) calculations are used to study competitive paths for the decomposition of methanol on Pt(111).... 
OXIDATION | MINIMUM ENERGY PATHS | FINDING SADDLE-POINTS | PLATINUM | BOND SCISSION | FUEL-CELLS | ELASTIC BAND METHOD | DENSITY-FUNCTIONAL THEORY | METAL-SURFACES | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2015, Volume 137, Issue 26, pp. 8364 - 8367
Using ab initio calculations combined with experiments, we clarified how the kinetics of Li-ion diffusion can be tuned in LiNixMnyCozO2 (NMC, x + y + z = 1)... 
COBALT SUBSTITUTION | ELECTROCHEMICAL PROPERTIES | MINIMUM ENERGY PATHS | LINI0.5MN0.5O2 | PERFORMANCE | SADDLE-POINTS | POSITIVE ELECTRODE MATERIALS | ELASTIC BAND METHOD | RECHARGEABLE LITHIUM BATTERIES | CHEMISTRY, MULTIDISCIPLINARY | CATHODE MATERIAL
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 08/2012, Volume 134, Issue 32, pp. 13366 - 13373
We have investigated the photocatalysis of partially deuterated methanol (CD3OH) and H2O on TiO2(110) at 400 nm using a newly developed photocatalysis... 
TIO2 110 | SURFACE SCIENCE | ELECTRON-TRANSFER | MINIMUM ENERGY PATHS | AB-INITIO | SADDLE-POINTS | ELASTIC BAND METHOD | TITANIUM-DIOXIDE | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | PRINCIPLES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 7, pp. 074103 - 074103-8
A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both... 
elasticity | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OMEGA-MARTENSITIC-TRANSFORMATION | solid-state phase transformations | cadmium compounds | TITANIUM | nucleation | II-VI semiconductors | MINIMUM ENERGY PATHS | density functional theory | crystal structure | SADDLE-POINTS | DYNAMICS | deformation | wide band gap semiconductors
Journal Article
Journal des Mathematiques Pures et Appliquees, ISSN 0021-7824, 2019
Global dynamics in nonlinear stochastic systems is often difficult to analyze rigorously. Yet, many excellent numerical methods exist to approximate these... 
Minimum-energy path | Heteroclinic orbit | Fixed-point problem | Rigorous numerics | Stochastic dynamics | Invariant manifolds
Journal Article