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Tracing the minimum-energy path on the free-energy surface

https://doi.org/10.1063/1.1948367
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/0470845015openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1002/jcc.540150102openalex-snapshot
Updated Hessian matrix and the restricted step method for locating transition structures
inferredcites →https://doi.org/10.1002/qua.20081openalex-snapshot
Spin‐coupled study of addition reactions of singlet dihalocarbenes with ethene
inferredcites →https://doi.org/10.1007/s008940100024openalex-snapshot
Distance-type reaction coordinates for modelling activated processes
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0021-9991(77)90098-5openalex-snapshot
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
inferredcites →https://doi.org/10.1016/0021-9991(77)90121-8openalex-snapshot
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
inferredcites →https://doi.org/10.1016/0167-7322(88)80022-9openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1016/s0009-2614(89)87314-2openalex-snapshot
Constrained reaction coordinate dynamics for the simulation of rare events
inferredcites →https://doi.org/10.1021/ar00072a001openalex-snapshot
The path of chemical reactions - the IRC approach
inferredcites →https://doi.org/10.1021/j100717a029openalex-snapshot
Formulation of the reaction coordinate
inferredcites →https://doi.org/10.1021/ja00187a078openalex-snapshot
Variational transition state for the reaction of Cl2C: with ethylene and the thermodynamics of carbene additions
inferredcites →https://doi.org/10.1021/ja00327a052openalex-snapshot
Are .pi.-complexes intermediates in halocarbene cycloadditions?
inferredcites →https://doi.org/10.1021/ja00526a002openalex-snapshot
Transition states and selectivities of singlet carbene cycloadditions
inferredcites →https://doi.org/10.1021/ja981427xopenalex-snapshot
Experimental Proof of the Non-Least-Motion Cycloadditions of Dichlorocarbene to Alkenes: Kinetic Isotope Effects and Quantum Mechanical Transition States
inferredcites →https://doi.org/10.1021/ja990148mopenalex-snapshot
Ab Initio Electronic Structure Calculations on Chlorocarbene−Ethylene and Chlorocarbene−Benzene Complexes
inferredcites →https://doi.org/10.1021/jp0041297openalex-snapshot
First-Principle Molecular Dynamic Simulations along the Intrinsic Reaction Paths
inferredcites →https://doi.org/10.1021/jp036007vopenalex-snapshot
Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by ab Initio Molecular Dynamics: Sampling Methods and Thermostat Considerations
inferredcites →https://doi.org/10.1021/jp045943nopenalex-snapshot
Optimizing the Structures of Minimum and Transition State on the Free Energy Surface
inferredcites →https://doi.org/10.1063/1.1410978openalex-snapshot
Calculating free energies using average force
inferredcites →https://doi.org/10.1063/1.1651473openalex-snapshot
Calculating potentials of mean force from steered molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.1740409openalex-snapshot
High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
inferredcites →https://doi.org/10.1063/1.1760511openalex-snapshot
Single-ensemble nonequilibrium path-sampling estimates of free energy differences
inferredcites →https://doi.org/10.1063/1.439486openalex-snapshot
Molecular dynamics simulations at constant pressure and/or temperature
inferredcites →https://doi.org/10.1063/1.456010openalex-snapshot
An improved algorithm for reaction path following
inferredcites →https://doi.org/10.1063/1.461148openalex-snapshot
Multiconfiguration thermodynamic integration
inferredcites →https://doi.org/10.1063/1.470314openalex-snapshot
Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges
inferredcites →https://doi.org/10.1063/1.477019openalex-snapshot
The calculation of free-energy differences by constrained molecular-dynamics simulations
inferredcites →https://doi.org/10.1063/1.477419openalex-snapshot
Free energy from constrained molecular dynamics
inferredcites →https://doi.org/10.1080/00268970009483348openalex-snapshot
Free energy from molecular dynamics with multiple constraints
inferredcites →https://doi.org/10.1080/00268970410001654863openalex-snapshot
The free energy of a reaction coordinate at multiple constraints: a concise formulation
inferredcites →https://doi.org/10.1080/08927020211974openalex-snapshot
Free Energy Calculations. The Long and Winding Gilded Road
inferredcites →https://doi.org/10.1080/08927020211975openalex-snapshot
Calculating Free Energies Using a Scaled-Force Molecular Dynamics Algorithm
inferredcites →https://doi.org/10.1093/oso/9780198803195.001.0001openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1103/physrev.47.552openalex-snapshot
Some Studies Concerning Rotating Axes and Polyatomic Molecules
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.33.8822openalex-snapshot
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
inferredcites →https://doi.org/10.1103/physrevb.45.13244openalex-snapshot
Accurate and simple analytic representation of the electron-gas correlation energy
inferredcites →https://doi.org/10.1103/physrevb.50.17953openalex-snapshot
Projector augmented-wave method
inferredcites →https://doi.org/10.1103/physreve.56.5018openalex-snapshot
Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach
inferredcites →https://doi.org/10.1103/physrevlett.78.2690openalex-snapshot
Nonequilibrium Equality for Free Energy Differences
inferredcites →https://doi.org/10.5860/choice.36-5691openalex-snapshot
Encyclopedia of computational chemistry

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inferred← citeshttps://doi.org/10.2139/ssrn.4666168openalex-extracted
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inferred← citeshttps://doi.org/10.1002/adfm.202404660openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/adma.202504781openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201701084openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202500101openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21057openalex-snapshot
Ab‐initio simulations of materials using VASP: Density‐functional theory and beyond
inferred← citeshttps://doi.org/10.1002/jcc.21253openalex-snapshot
Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water
inferred← citeshttps://doi.org/10.1007/1-4020-5372-x_4openalex-snapshot
Modeling Chemical Reactions with First-Principle Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/s00706-007-0828-6openalex-snapshot
Adsorption and reaction of organic molecules on solid surfaces – ab-initio density functional investigations
inferred← citeshttps://doi.org/10.1016/j.actamat.2021.117357openalex-snapshot
Ab initio molecular dynamics of pipe diffusion in fcc Ni beyond transition state theory
inferred← citeshttps://doi.org/10.1016/j.cej.2023.148412openalex-snapshot
Microenvironment of the HMOR catalyst leads to high ethylene selectivity from ketene conversion: Insights from ab initio molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.03.009openalex-snapshot
Local correlation measures and atomic shell structure
inferred← citeshttps://doi.org/10.1016/j.jcat.2007.05.025openalex-snapshot
Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects
inferred← citeshttps://doi.org/10.1016/j.jcat.2011.01.022openalex-snapshot
Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study
inferred← citeshttps://doi.org/10.1016/j.jcat.2015.04.015openalex-snapshot
The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.08.048openalex-snapshot
Challenges for the theoretical description of the mechanism and kinetics of reactions catalyzed by zeolites
inferred← citeshttps://doi.org/10.1016/j.jcat.2023.115114openalex-snapshot
Breaking the C C bond of glucose on tungsten oxide-based catalysts in aqueous phase
inferred← citeshttps://doi.org/10.1016/j.jcis.2024.12.242openalex-snapshot
Unravelling the cleavage-rate relationship from both the experimental and theoretical standpoint: The instance of fluorite dissolution
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2026.141850openalex-snapshot
Dynamic cycling of surface lattice hydrogen on OH-terminated metal borides drives efficient nitrate electroreduction for aquatic pollution mitigation
inferred← citeshttps://doi.org/10.1016/j.memsci.2024.122460openalex-snapshot
Analysis of the effect of amino density and water on amino-containing fixed carrier membranes via computational chemistry
inferred← citeshttps://doi.org/10.1016/s1872-2067(22)64098-1openalex-snapshot
Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00374openalex-snapshot
Decoding Spliceosome Dynamics through Computation and Experiment
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00481openalex-snapshot
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.3c02448openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c02537openalex-snapshot
Molecular Adsorption Kinetics: Nonlinear Entropy–Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides
inferred← citeshttps://doi.org/10.1021/acs.jpcc.2c01857openalex-snapshot
Fast Transformation of CO2 into CO Via a Hydrogen Bond Network on the Cu Electrocatalysts
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c08119openalex-snapshot
Impacts of Surface Reconstruction and Metal Dissolution on Ru 1– x Ti x O 2 Acidic Oxygen Evolution Electrocatalysts
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6c02828openalex-snapshot
Topology-Dependent Free-Energy Barriers Underlying Activity Differences in Toluene Disproportionation over HZSM-5 and HMCM-22 Zeolites
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b09863openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b02247openalex-snapshot
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
inferred← citeshttps://doi.org/10.1021/acsami.4c01408openalex-snapshot
Catalytic Activity and Electrochemical Stability of Ru1–xMxO2 (M = Zr, Nb, Ta): Computational and Experimental Study of the Oxygen Evolution Reaction
inferred← citeshttps://doi.org/10.1021/acsanm.2c02760openalex-snapshot
Titanium Substitution Effects on the Structure, Activity, and Stability of Nanoscale Ruthenium Oxide Oxygen Evolution Electrocatalysts: Experimental and Computational Study
inferred← citeshttps://doi.org/10.1021/acsanm.5c03477openalex-snapshot
Ab Initio Investigation of Synergistic Solvation and Cation Effects in Mo2C MXene for Enhanced C–C Coupling in CO2 Electroreduction
inferred← citeshttps://doi.org/10.1021/acscatal.5c03920openalex-snapshot
Unveiling Electrolyte Effects on the Oxygen Reduction at Co–N–C Single-Atom Catalysts in Nonaqueous Lithium–Oxygen Batteries by Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/cs300538zopenalex-snapshot
Relative Enzymatic Activity Levels from In Silico Mutagenesis.
inferred← citeshttps://doi.org/10.1021/ct600240yopenalex-snapshot
QM/MM Minimum Free-Energy Path: Methodology and Application to Triosephosphate Isomerase
inferred← citeshttps://doi.org/10.1021/jacs.6b08534openalex-snapshot
Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water
inferred← citeshttps://doi.org/10.1021/jacs.6c10715openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacsau.5c00045openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacsau.5c01198openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp072327topenalex-snapshot
Carbocation Branching Observed in a Simulation
inferred← citeshttps://doi.org/10.1021/jp076301dopenalex-snapshot
Solvent Viscosity Dependence of the Protein Folding Dynamics
inferred← citeshttps://doi.org/10.1021/jp905886qopenalex-snapshot
Elucidating Solvent Contributions to Solution Reactions with Ab Initio QM/MM Methods
inferred← citeshttps://doi.org/10.1038/nmat2838openalex-snapshot
A joint effort with lasting impact
inferred← citeshttps://doi.org/10.1038/s41467-021-24098-5openalex-snapshot
Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
inferred← citeshttps://doi.org/10.1038/s41467-026-72531-4openalex-snapshot
Upcycling spent layered oxides into high-capacity Li-rich materials for next-generation lithium-ion batteries
inferred← citeshttps://doi.org/10.1038/s42004-026-02099-zopenalex-snapshot
Tuned interfacial hydrogen bonds for enhanced H2 electrocatalysis kinetics on Ti2C MXenes
inferred← citeshttps://doi.org/10.1039/c3cp50484kopenalex-snapshot
Electron transfer in proteins: theory, applications and future perspectives
inferred← citeshttps://doi.org/10.1039/c4cs00146jopenalex-snapshot
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
inferred← citeshttps://doi.org/10.1039/c5cs00029gopenalex-snapshot
Advances in theory and their application within the field of zeolite chemistry
inferred← citeshttps://doi.org/10.1039/c7cp05562eopenalex-snapshot
Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1039/c8nr00308dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d0cp03852kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.2816557openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3524532openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4736317openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4865220openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0333325openalex-snapshot
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inferred← citeshttps://doi.org/10.1073/pnas.1612106114openalex-snapshot
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inferred← citeshttps://doi.org/10.1073/pnas.2517169122openalex-snapshot
Data-driven enhanced sampling of mechanistic pathways
inferred← citeshttps://doi.org/10.1080/00268970701797418openalex-snapshot
Role of rotational entropy in benzyl isocyanide isomerization
inferred← citeshttps://doi.org/10.1080/00268976.2018.1537525openalex-snapshot
Free energy reaction root mapping of alanine tripeptide in water
inferred← citeshttps://doi.org/10.1088/0953-8984/20/6/064211openalex-snapshot
Ab initio calculations of free-energy reaction barriers
inferred← citeshttps://doi.org/10.1088/0953-8984/22/38/384201openalex-snapshot
Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling
inferred← citeshttps://doi.org/10.1098/rsos.192248openalex-snapshot
Enhanced heterogenous hydration of SO 2 through immobilization of pyridinic-N on carbon materials
inferred← citeshttps://doi.org/10.1139/v09-004openalex-snapshot
On the relationship between free energy difference calculations by thermodynamic integration and harmonic frequency analysis
inferred← citeshttps://doi.org/10.1139/v09-092openalex-snapshot
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inferred← citeshttps://doi.org/10.1140/epjst/e2011-01520-2openalex-snapshot
Constraint methods for determining pathways and free energy of activated processes
inferred← citeshttps://doi.org/10.1146/annurev.physchem.59.032607.093618openalex-snapshot
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inferred← citeshttps://doi.org/10.1371/journal.pone.0177740openalex-snapshot
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inferred← citeshttps://doi.org/10.18130/v3gv6jopenalex-snapshot
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inferred← citeshttps://doi.org/10.2139/ssrn.5377162openalex-snapshot
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inferred← citeshttps://doi.org/10.4172/2161-0398.1000196openalex-snapshot
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inferred← citeshttps://doi.org/10.70675/41da6cfdz8387z43bcz8fe7z0e027d6d98fcopenalex-snapshot
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inferred← citeshttps://doi.org/10.70675/d372cecfzc77az4090z9755z7f4f48cb78beopenalex-snapshot
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