Superlinearly converging dimer method for transition state search.

No abstract is available for this paper.

• Publication year

  2008

• Venue

  Journal of Chemical Physics

• Publication date

  2008-01-07

• Fields of study

  Mathematics, Chemistry, Medicine

• Identifiers
  DOI 10.1063/1.2815812PMID 18190184
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction.

  2006cited by this paper
• The GAMESS-UK electronic structure package: algorithms, developments and applications

  2005cited by this paper
• Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method.

  2005cited by this paper
• Enzymatic Hydroxylation in p-Hydroxybenzoate Hydroxylase:  A Case Study for QM/MM Molecular Dynamics.

  2005cited by this paper
• A growing string method for determining transition states: comparison to the nudged elastic band and string methods.

  2004cited by this paper
• Comparison of methods for finding saddle points without knowledge of the final states.

  2004cited by this paper
• QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

  2003cited by this paper
• Finite temperature string method for the study of rare events.

  2002cited by this paper
• Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

  2000cited by this paper
• A climbing image nudged elastic band method for finding saddle points and minimum energy paths

  2000cited by this paper
• Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

  2000cited by this paper
• A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

  1999cited by this paper
• IN CLASSICAL AND QUANTUM DYNAMICS IN CONDENSED PHASE SIMULATIONS

  1998cited by this paper
• Nudged elastic band method for finding minimum energy paths of transitions

  1998cited by this paper
• Constrained optimization in delocalized internal coordinates

  1997cited by this paper
• Using redundant internal coordinates to optimize equilibrium geometries and transition states

  1996cited by this paper
• The location of transition states: A comparison of Cartesian, Z‐matrix, and natural internal coordinates

  1996cited by this paper
• Geometry optimization in redundant internal coordinates

  1992cited by this paper
• On the limited memory BFGS method for large scale optimization

  1989cited by this paper
• An algorithm for the location of transition states

  1986cited by this paper
• Search for stationary points on surfaces

  1985cited by this paper
• Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

  1985cited by this paper
• Walking on potential energy surfaces

  1983cited by this paper
• ON FINDING TRANSITION STATES

  1981cited by this paper
• The Activated Complex in Chemical Reactions

  1935cited by this paper
• Some applications of the transition state method to the calculation of reaction velocities, especially in solution

  1935cited by this paper

• Engineering the structure of satellitic Pt around Ni on Al2O3 to catalyze methane dry reforming with high durability

  2026cites this paper
• Hydroxyl-facilitated efficient propane dehydrogenation over bare Ga2O3 via altering reaction pathway

  2026cites this paper
• Bridging the Gap in Understanding the Mechanism of NH3 Formation During NO Reduction by CO in the Presence of H2O Over Rh/Al2O3 Catalysts: DFT Study

  2026cites this paper
• Tandem Catalysis on Phase-Separating Alloys for Electrochemical Urea Synthesis.

  2026cites this paper
• Theoretical investigation of the variations in CO oxidation activity of Au/ZnO catalysts under different pretreatment conditions

  2026cites this paper
• C2H2 selective hydrogenation over metal sulfides: probing into the roles of surface structures, compositions and defects in tuning catalytic performance

  2026cites this paper
• Constrained dynamics for searching saddle points on general Riemannian manifolds

  2026cites this paper
• Structurally ordered Ni 3 Sn 2 intermetallic catalyst with well‐tuned Ni sites for propyne semihydrogenation

  2026cites this paper
• Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment

  2026cites this paper
• Mechanistic insights into nitrate electroreduction on CuNi alloys: d-band center modulation of key intermediates

  2025cites this paper
• Fine-tuned coordination environment of Pt-Fe-Pt active site for selective heterogeneous hydrogenation of crotonaldehyde

  2025cites this paper
• ABACUS: An electronic structure analysis package for the AI era.

  2025cites this paper
• Role of long-chain carboxylate ligands in glycerol dehydrogenation catalyzed by Co decorated nanoparticles

  2025cites this paper
• Irreversible oxygen poisoning: Modeling the initial water dissociation kinetics on δ-Pu(111) and δ-Pu(100) through density functional theory

  2025cites this paper
• Automatic Process Exploration through Machine Learning Assisted Transition State Searches.

  2025cites this paper
• Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy Surfaces.

  2025cites this paper
• Carbon diffusion mechanism as an effective stability enhancement strategy: The case study of Ni-based catalyst for photothermal catalytic dry reforming of methane

  2025cites this paper
• PFOA catalytic reaction mechanisms on zerovalent iron (Fe0): A DFT investigation

  2025cites this paper
• Kinetic Insights into Ammonia Decomposition over Rhodium: A Combined Experimental, Modeling, and Theoretical Study

  2025cites this paper
• Temperature-dependent pathways in carbon dioxide electroreduction.

  2025cites this paper
• Bayesian Hierarchical Models for Quantitative Estimates for Performance metrics applied to Saddle Search Algorithms

  2025cites this paper
• Hylanemos: An integrated solution for materials simulations based on Kohn-Sham DFT

  2025cites this paper
• Automated Local Climate Zone Mapping via Multi-Parameter Synergistic Optimization and High-Resolution GIS-RS Fusion

  2025cites this paper
• Enantiopure Turbo Chirality Targets in Tri-Propeller Blades: Design, Asymmetric Synthesis, and Computational Analysis

  2025cites this paper
• Conversion of Polypropylene to Light Olefins by HMFI Catalysts below Pyrolytic Temperature: Catalytic, Spectroscopic, and Theoretical Studies

  2025cites this paper
• Non-covalent interactions between adsorbed •OH species and UiO-66-NH2 for methane hydroxylation

  2025cites this paper
• C2H2 selective hydrogenation over s-doped graphene supported single-atom catalyst: Unraveling the roles of metal type and coordination environment in tuning catalytic performance

  2025cites this paper
• Rational design of selective catalysts for ethylene hydroformylation via microkinetic modeling and universal neural network potentials

  2025cites this paper
• Theoretical study on the co-adsorption effect of H atoms on NH3 decomposition over Pt(100) and Pt(111) Surfaces

  2025cites this paper
• Exploring the Structure and Function of Rare-Earth Elements Incorporated into Zeolite Catalysts

  2025cites this paper
• Discovering the desulfurization mechanisms of thiophenes catalyzed by CaO (001) different surfaces

  2025cites this paper
• Non-Noble Metal Intermetallic Compound Catalyst Design for Low-Temperature Dry Reforming of Methane: Electronic Origins of Surface Chemistry to Avoid Unselective H2O Production

  2025cites this paper
• Carburization induced phase transition of Ni3In to Ni3InC0.5 intermetallic carbide for acetylene semihydrogenation

  2025cites this paper
• Mechanistic Insights into the CO2-Assisted NO Electrochemical Deoxygenation and Hydrogenation.

  2025cites this paper
• Local Environment and Electronic Structure of Pt-TiO2 Catalysts Define the Reactivity of CO Oxidation and C3H8 Combustion: the Crystal Phase of TiO2 Determining

  2025cites this paper
• Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches

  2025cites this paper
• Efficient hydroxylation of methane and benzene catalyzed by single cobalt atom supported on Mo2CS2 (MXene): A first-principles investigation

  2025cites this paper
• Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions

  2025cites this paper
• An sp-sp2-hybridized molecular carbon allotrope C16 flake

  2025cites this paper
• Theoretical investigation on the role of external oxygen facilitating oxidative dehydrogenation of hydrogen sulfide on Fe-based oxide catalysts

  2025cites this paper
• Highly efficient propyne semihydrogenation over tin‐modified Co‐based intermetallic catalyst

  2025cites this paper
• Metal-N4-Functionalized Graphene as Highly Active Catalysts for C–N Bond Formation in Electrochemical Urea Synthesis

  2025cites this paper
• Optimizing selectivity via steering dominant reaction mechanisms in steam reforming of methanol for hydrogen production

  2025cites this paper
• Rationalizing the Overall H2O2 Selectivity of Metal Dichalcogenide Electrocatalysts for the Two-Electron Oxygen Reduction Reaction Using Microkinetic Modeling

  2025cites this paper
• Unveiling SalL Chlorinase Reaction Mechanism and Selectivity through Quantum Mechanical/Molecular Mechanics and Activation-Strain Model.

  2025cites this paper
• Reversible On-Surface Metalation and Demetalation of Porphyrins in a Solvent-Free Ultrahigh-Vacuum Environment

  2025cites this paper
• On-surface synthesis and characterization of linear and cyclic C6

  2025influential citation
• Ab initio study of hydrogen and helium diffusion in Be2Ti

  2025cites this paper
• Atomic-Scale Insights into Cu-Modified ZrO2 Catalysts: The Crucial Role of Surface Clusters in Phenol Carboxylation with CO2

  2025cites this paper
• Exploring potential energy surfaces

  2025cites this paper
• Microkinetic analysis of propane combustion over Pt-CeO2 catalysts: A case study of Pt size-dependent performance

  2025cites this paper
• H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster

  2025cites this paper
• Rh Cluster Catalysts with Enhanced Catalytic Activity: The ‘Goldilocks Rh Size’ for Olefin Hydroformylation

  2025cites this paper
• The Prebiotic Pathway from P-Bearing Iron Meteorites to Phosphates by DFT Modeling

  2025cites this paper
• Computational framework for discovery of degradation mechanisms of organic flow battery electrolytes

  2025cites this paper
• Hydrocracking of Polypropylene to Light Alkanes over HMFI Zeolite Catalysts under H2

  2025cites this paper
• Insights into the Catalytic Mechanism and Selectivity of S-Adenosyl Methionine (SAM)-Dependent Fluorinase toward Carbon-Halogen Bond Formation

  2025cites this paper
• Polymer microbubbles as universal platform to accelerate polymer mechanochemistry

  2025cites this paper
• The Importance of Reaction Energy in Predicting Chemical Reaction Barriers with Machine Learning Models.

  2024cites this paper
• Topology selectivity of a conformationally flexible precursor through selenium doping

  2024cites this paper
• Unexpected Emergence of Carbon-Centered Radicals from Piezoelectric Effect in Oleic Acid-Capped BaTiO3.

  2024cites this paper
• Unraveling Enyne Bonding via Dehydrogenation–Hydrogenation Processes in On‐Surface Synthesis with Terminal Alkynes

  2024cites this paper
• Ni active sites isolated by antimony toward enhanced propyne semi‐hydrogenation

  2024cites this paper
• SCINE-Software for chemical interaction networks.

  2024cites this paper
• Separation of Halogen Atoms by Sodium from Dehalogenative Reactions on a Au(111) Surface.

  2024cites this paper
• Upgrading the Density Functional Theory with Machine Learning for the Fast Prediction of Polyaromatic Reactivity at Bimetallic Catalysts

  2024cites this paper
• Exploring the Impact of Palladium Species’ State on Catalytic Ammonia Elimination over Palladium Catalysts

  2024cites this paper
• Pd-loaded hierarchical titanosilicalite-1 catalysts on CO2 cycloaddition with epoxides: Experimental and DFT investigations.

  2024cites this paper
• Intelligent Structure Searching and Designs for Nanoclusters: Effective Units in Atomic Manufacturing

  2024cites this paper
• The role of coordination-unsaturated Cu1-O3 species in the single-atom catalyst Cu/In2O3 for the preparation of acetic acid from methane and carbon dioxide

  2024cites this paper
• Mechanistic insights into on-surface reactions from isothermal temperature-programmed X-ray photoelectron spectroscopy.

  2024cites this paper
• Force-Assisted Orbital Crossing in Mechanochemical Oxirane Ring Opening.

  2024cites this paper
• Rational design of water splitting electrocatalysts through computational insights.

  2024cites this paper
• Atomistic Insights on Prebiotic Phosphorylation of Methanol from Schreibersite (Fe2NiP) Corrosion: Ab Initio Computational Study

  2024cites this paper
• Mechanism of methanol synthesis from CO2 hydrogenation over Rh16/In2O3 catalysts: A combined study on density functional theory and microkinetic modeling

  2024cites this paper
• Theoretical insights into the effect of metal co-substituted CeO2(111) surfaces on oxygen vacancy formation and chemical looping CO2 assisted CH4 conversion to synthesis gas.

  2024cites this paper
• Directing Organometallic Ring-Chain Equilibrium by Electrostatic Interactions.

  2024cites this paper
• Regulation of cobalt active sites by antimony to match adsorption configuration for propyne semihydrogenation

  2024cites this paper
• Nonprecious Single Atom Catalyst for Methane Pyrolysis

  2024cites this paper
• Predicting the effect of framework and hydrocarbon structure on the zeolite-catalyzed beta-scission

  2024cites this paper
• Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst

  2024cites this paper
• How Dynamics Changes Ammonia Cracking on Iron Surfaces

  2024cites this paper
• Non-oxidative calcination enhances the methane dry reforming performance of Ni/CeO2−x catalysts under thermal and photo-thermal conditions

  2024cites this paper
• Spontaneous dispersion of metallic nickel centers in inert metal substrate for the selective hydrogenation of carbon-carbon triple bonds

  2024cites this paper
• Quantifying the conductivity of a single polyene chain by lifting with an STM tip

  2024cites this paper
• In situ synthesis of mesoporous TiO2 doped with bismuth single atoms for tunable photocatalytic degradation of formaldehyde

  2024cites this paper
• Photocatalytic toluene oxidation with nickel-mediated cascaded active units over Ni/Bi2WO6 monolayers

  2024cites this paper
• A stable Ni3Si intermetallic catalyst with water-sulfur resistance for CO oxidation

  2024cites this paper
• Flexible lithium selective composite membrane for direct lithium extraction from high Na/Li ratio brine

  2024cites this paper
• Revealing the Influence of Molecular Chemisorption Direction on the Reaction Selectivity of Dehalogenative Coupling on Au(111): Polymerization versus Cyclization.

  2024cites this paper
• Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2 Hydrogenation

  2024cites this paper
• Unraveling selectivity in non-noble metal-catalyzed hydrogenation of 5-hydroxymethylfurfural (HMF) through mechanistic insights

  2024cites this paper
• Origin of Chemoselectivity of Halohydrin Dehalogenase-Catalyzed Epoxide Ring-Opening Reactions

  2024cites this paper
• Robust Gaussian Process Regression Method for Efficient Tunneling Pathway Optimization: Application to Surface Processes

  2024cites this paper
• Amino Turbo Chirality and Its Asymmetric Control

  2024cites this paper
• Computational Characterization of the Reactivity of Compound I in Unspecific Peroxygenases.

  2023cites this paper
• Steering from electrochemical denitrification to ammonia synthesis

  2023cites this paper
• Selective glucose oxidation to glucaric acid using bimetallic catalysts: Lattice expansion or electronic structure effect?

  2023cites this paper
• An ab initio microkinetic study of propane combustion over adjacent Pt1 on CeO2 (1 1 0) surface

  2023cites this paper
• Heterogeneous Co1/P1Mo12O40 single-atom catalyst for CO oxidation via termolecular Eley-Rideal (TER) mechanism

  2023cites this paper