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Applied Surface Science, ISSN 0169-4332, 05/2018, Volume 441, pp. 663 - 669
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 | PATHWAYS | MINIMUM ENERGY PATHS | QUANTUM | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | SURFACE | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY | ALANINE DIPEPTIDE
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 de mathématiques pures et appliquées, ISSN 0021-7824, 11/2019, Volume 131, pp. 88 - 129
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2017, Volume 121, Issue 30, pp. 5580 - 5585
Here we present a combined experimental and theoretical study on the fragmentation of o- and p-tetrafluorohydroquinone upon low energy electron attachment.... 
ANIONS | CLUSTERS | MINIMUM ENERGY PATHS | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | GAS-PHASE | CHEMISTRY, PHYSICAL | BASIS-SETS | ELASTIC BAND METHOD | DENSITY-FUNCTIONAL THEORY | MOLECULES | Chemical reactions | Research | Quantum chemistry | Analysis
Journal Article
Chemistry of Materials, ISSN 0897-4756, 10/2014, Volume 26, Issue 19, pp. 5625 - 5631
We perform first-principles calculations to investigate the electronic band structures of chemically functionalized armchair MoS2 nanoribbons by Au and Ag. It... 
NANOCLUSTERS | NANOPARTICLES | GRAPHENE NANORIBBONS | MINIMUM ENERGY PATHS | MATERIALS SCIENCE, MULTIDISCIPLINARY | SADDLE-POINTS | CHEMISTRY | CHEMISTRY, PHYSICAL | ELASTIC BAND METHOD | MAGNETIC-PROPERTIES | ADSORPTION | CARBON NANOTUBES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2014, Volume 10, Issue 12, pp. 5467 - 5475
Finding transition paths for chemical reactions can be computationally costly owing to the level of quantum-chemical theory needed for accuracy. Here, we show... 
ATP HYDROLYSIS | SEMIEMPIRICAL METHODS | MINIMUM ENERGY PATHS | STRING METHOD | DENSITY-FUNCTIONAL CALCULATIONS | CHORISMATE MUTASE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | CHEMISTRY, PHYSICAL | OPTIMIZATION | ELASTIC BAND METHOD | TRANSITION-STATES | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2007, Volume 111, Issue 26, pp. 5720 - 5728
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
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
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
Theoretical Chemistry Accounts, ISSN 1432-881X, 1/2017, Volume 136, Issue 1, pp. 1 - 12
Considered is the construction of transition paths of conformational changes for proteins and other macromolecules, using methods that do not require the... 
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Reaction path | Atomic/Molecular Structure and Spectra | Inorganic Chemistry | Minimum energy path | Organic Chemistry | String method | PATHWAYS | SWARMS | MAXFLUX ALGORITHM | CHEMISTRY, PHYSICAL | SYSTEMS | Proteins | Analysis
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 04/2013, Volume 25, Issue 14, pp. 145402 - 7
We calculate and compare the transition paths from graphite to two types of diamond using the variable cell nudged elastic band method. For the phase... 
TRANSFORMATION | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | PHASE | CARBON | TEMPERATURE | MINIMUM ENERGY PATHS | HEXAGONAL DIAMOND | SADDLE-POINTS | ELASTIC BAND METHOD | 1ST PRINCIPLES | Electronic structure | Phase transformations | Condensed matter | Mathematical analysis | Graphite | Diamonds | Transformations | Bonding
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