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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
Acta Materialia, ISSN 1359-6454, 04/2019, Volume 168, pp. 436 - 447
Cross-slip of screw dislocations plays an important role in the plastic deformation of face-centered cubic (FCC) metals and alloys. Here we use the free-end... 
Free-end nudged elastic band method | Cross-slip | Atomistic modeling | Activation energy | Dislocation | CENTERED-CUBIC NICKEL | ACTIVATION | ENERGY | ANNIHILATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | METALLURGY & METALLURGICAL ENGINEERING | PARAMETERS | DEPENDENCE | LATTICE-DEFECTS | SIMULATIONS | NUCLEATION | STRESS | Nickel | Mechanical engineering | Analysis | Methods | Alloys
Journal Article
Journal of the Mechanics and Physics of Solids, ISSN 0022-5096, 11/2017, Volume 108, pp. 49 - 67
Journal Article
Acta Materialia, ISSN 1359-6454, 11/2011, Volume 59, Issue 19, pp. 7135 - 7144
Journal Article
Topological Methods in Nonlinear Analysis, ISSN 1230-3429, 03/2015, Volume 45, Issue 1, pp. 247 - 272
We use the nudged elastic band method from computational chemistry to analyze high-dimensional data. Our approach is inspired by Morse theory, and as output we... 
Morse theory | Topological data analysis | Nudged elastic band | MATHEMATICS | DIMENSIONALITY REDUCTION | MORSE-SMALE COMPLEXES | NONLINEAR STATISTICS | nudged elastic band | COMPUTATION
Journal Article
ChemPhysChem, ISSN 1439-4235, 10/2015, Volume 16, Issue 15, pp. 3156 - 3160
To analyze the H/D isotope effects on hydrogen transfer reactions in XHCHCHCHY↔XCHCHCHYH (X, Y=O, NH, or CH2) including the nuclear quantum effect of proton... 
H/D isotope effect | multicomponent calculations | nuclear quantum effect | nudged elastic band | hydrogen transfer reaction | HYDROGEN | MINIMUM ENERGY PATHS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | CHEMISTRY, PHYSICAL | Hydrogen | Analysis | Methods | Force and energy
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 03/2015, Volume 27, Issue 11, p. 115401
A combined density functional theory and solid-state nudged elastic band study is presented to investigate the martensitic transformation between beta ->... 
shape memory alloys | phonon calculations | martensitic transformation | TiTa alloys | solid-state nudged elastic band | density functional theory | AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | NIOBIUM | APPROXIMATION | TOTAL-ENERGY CALCULATIONS | BINARY TITANIUM-ALLOYS | D-METALS | POTENTIAL MODEL | OMEGA-PHASE | ALPHA''-PHASE | Ti-Ta alloys | BASIS-SET
Journal Article
Advances in Space Research, ISSN 0273-1177, 07/2017, Volume 60, Issue 2, pp. 491 - 497
Journal Article
Computer Physics Communications, ISSN 0010-4655, 2008, Volume 178, Issue 4, pp. 280 - 289
Journal Article
Frontiers in Physics, ISSN 2296-424X, 10/2019, Volume 7
Ordinary differential equation (ODE) models are frequently used to mathematically represent the dynamic behavior of cellular components, e.g., for describing... 
systems biology | ODE models | parameter estimation | optimal paths | nudged elastic band | optimization
Journal Article
Computational and Structural Biotechnology Journal, ISSN 2001-0370, 2019, Volume 17, pp. 319 - 323
P-glycoprotein (P-gp) is a multidrug transporter, which harnesses the chemical energy of ATP to power the efflux of diverse chemotherapeutics out of cells and... 
P-glycoprotein | Access pathway | Entrance gate | Multidrug resistance | Partial nudged elastic band
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2009, Volume 109, Issue 15, pp. 3781 - 3790
Journal Article
European Journal of Mass Spectrometry, ISSN 1469-0667, 2/2017, Volume 23, Issue 1, pp. 40 - 44
Analysis of the fragmentation pathways of molecules in mass spectrometry gives a fundamental insight into gas-phase ion chemistry. However, the conventional... 
nudged elastic band method | CO neutral loss | p-benzoquinone | density functional theory | phenol | synchronous transit guided quasi-Newton method | Fragmentation | intrinsic reaction coordinates calculation | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION-STATES | DISSOCIATION | SPECTROSCOPY | GAS-PHASE | SADDLE-POINTS | CHEMISTRY
Journal Article
Journal of Flow Visualization and Image Processing, ISSN 1065-3090, 2016, Volume 23, Issue 3-4, pp. 157 - 169
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2008, Volume 128, Issue 13, pp. 134106 - 134106-10
A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented. In each method, a set of images along an initial pathway... 
NUDGED ELASTIC BAND | PSEUDOPOTENTIALS | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS | DYNAMICS | TRANSITION-STATES | SURFACES
Journal Article
Journal of Power Sources, ISSN 0378-7753, 02/2019, pp. 425 - 431
Three kinds of morphology precursors were synthesized by three different hydrothermal assisted coprecipitation methods and calcined to obtain the nanoscale... 
Electrochemical performance | Precursors | Morphologies | The nudged-elastic-band (NEB)
Journal Article
Nano Letters, ISSN 1530-6984, 06/2016, Volume 16, Issue 6, pp. 3563 - 3570
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2005, Volume 123, Issue 22, pp. 224101 - 224101-14
A combination of interpolation methods and local saddle-point search algorithms is probably the most efficient way of finding transition states in chemical... 
NUDGED ELASTIC BAND | LOCATION | MATRIX | WALKING | CLUSTERS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SADDLE-POINTS
Journal Article
Scripta Materialia, ISSN 1359-6462, 07/2019, Volume 167, pp. 26 - 30
Spinel MgCo O oxide, expected as a cathode material candidate for magnesium rechargeable battery, undergoes spinel-to-rocksalt transition accompanied with Mg... 
Nudged elastic band (NEB) method | STEM HAADF | Entropy | Irradiation effect | Diffusion
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 2008, Volume 77, Issue 5, pp. 054708 - 054708
Journal Article
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