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Geometry optimization
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Using redundant internal coordinates to optimize equilibrium geometries and transition states
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The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates
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A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces
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Ab initio geometry optimization for large molecules
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Searching for saddle points of potential energy surfaces by following a reduced gradient
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Prediction of approximate transition states by Bell-Evans-Polanyi principle: I
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Efficient geometry optimization of molecular clusters
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On the restricted step method coupled with the augmented Hessian for the search of stationary points of any continuous function
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Computing Reaction Pathways on Molecular Potential Energy Surfaces
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Optimization of Equilibrium Geometries and Transition Structures
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Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States
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Improved RGF method to find saddle points
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Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
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A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methods
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Improving the efficiency of the NEB reaction path finding algorithm
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Pitfalls in the use of the torsion angle driving method for the calculation of conformational interconversions
inferredcites →https://doi.org/10.1002/jcc.540030212openalex-snapshot
Optimization of equilibrium geometries and transition structures
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An algorithm for the location of transition states
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Semi‐empirical calculations of molecular trajectories: Method and applications to some simple molecular systems
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On the determination of the minimum on the crossing seam of two potential energy surfaces
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Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates
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/jcc.540151103openalex-snapshot
Transition structure modeling by intersecting potential energy surfaces
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Remarks on the updated Hessian matrix methods
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A survey of optimization procedures for stable structures and transition states
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Strategies for walking on potential energy surfaces using local quadratic approximations
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Algorithmic tools in the study of semiempirical potential surfaces
inferredcites →https://doi.org/10.1002/qua.560550602openalex-snapshot
Searching for transition states: The line–then–plane ( LTP ) approach
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Introduction to Non-Linear Optimization
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Some Practical Suggestions for Optimizing Geometries and Locating Transition States
inferredcites →https://doi.org/10.1007/978-94-015-8539-2openalex-snapshot
The Reaction Path in Chemistry: Current Approaches and Perspectives
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A gradient extremal walking algorithm
inferredcites →https://doi.org/10.1007/bf00547608openalex-snapshot
Location of saddle points and minimum energy paths by a constrained simplex optimization procedure
inferredcites →https://doi.org/10.1007/bf00554788openalex-snapshot
Estimating the hessian for gradient-type geometry optimizations
inferredcites →https://doi.org/10.1007/bf01113251openalex-snapshot
A quasi-Newton algorithm for first-order saddle-point location
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Representations of quasi-Newton matrices and their use in limited memory methods
inferredcites →https://doi.org/10.1007/bf01589116openalex-snapshot
On the limited memory BFGS method for large scale optimization
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A new look at the reduced-gradient-following path
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The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface
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Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
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Comparison of algorithms for conical intersection optimisation using semiempirical methods
inferredcites →https://doi.org/10.1007/s00214-008-0468-xopenalex-snapshot
Chemical reaction paths and calculus of variations
inferredcites →https://doi.org/10.1007/s00214-009-0567-3openalex-snapshot
Locating seam minima for macromolecular systems
inferredcites →https://doi.org/10.1007/s002140000252openalex-snapshot
Finding transition states using reduced potential-energy surfaces
inferredcites →https://doi.org/10.1007/s002140050362openalex-snapshot
Reaction path following by quadratic steepest descent
inferredcites →https://doi.org/10.1007/s002140050387openalex-snapshot
On the automatic restricted-step rational-function-optimization method
inferredcites →https://doi.org/10.1007/s002140050527openalex-snapshot
Remarks on large-scale matrix diagonalization using a Lagrange-Newton-Raphson minimization in a subspace
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1016/0009-2614(75)85665-xopenalex-snapshot
On the calculation of transition states
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Efficient determination and characterization of transition states using ab-initio methods
inferredcites →https://doi.org/10.1016/0009-2614(77)80574-5openalex-snapshot
The synchronous-transit method for determining reaction pathways and locating molecular transition states
inferredcites →https://doi.org/10.1016/0009-2614(80)85361-9openalex-snapshot
Analysis of an energy minimization method for locating transition states on potential energy hypersurfaces
inferredcites →https://doi.org/10.1016/0009-2614(81)85300-6openalex-snapshot
Theoretical analysis of constrained minimum energy paths
inferredcites →https://doi.org/10.1016/0009-2614(85)80436-xopenalex-snapshot
Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient
inferredcites →https://doi.org/10.1016/0009-2614(87)80576-6openalex-snapshot
A method for determining reaction paths in large molecules: Application to myoglobin
inferredcites →https://doi.org/10.1016/0009-2614(91)90115-popenalex-snapshot
Transition-state optimizations by trust-region image minimization
inferredcites →https://doi.org/10.1016/0009-2614(92)85758-3openalex-snapshot
Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian
inferredcites →https://doi.org/10.1016/0009-2614(94)00433-1openalex-snapshot
A direct method for the location of the lowest energy point on a potential surface crossing
inferredcites →https://doi.org/10.1016/0166-1280(82)80095-xopenalex-snapshot
Use and abuse of the distinguished-coordinate method for transition-state structure searching
inferredcites →https://doi.org/10.1016/0166-1280(93)87060-qopenalex-snapshot
Molecular dynamics simulation, elementary methods
inferredcites →https://doi.org/10.1016/0301-0104(81)80170-xopenalex-snapshot
The local definition of the Optimum ascent path on a multi-dimensional potential energy surface and its practical application for the location of saddle points
inferredcites →https://doi.org/10.1016/0378-4754(88)90129-2openalex-snapshot
Practical methods of optimization
inferredcites →https://doi.org/10.1016/b978-0-12-336550-7.50010-5openalex-snapshot
Statistical Thermodynamics
inferredcites →https://doi.org/10.1016/b978-0-12-460810-8.50012-9openalex-snapshot
Classical Trajectory Methods
inferredcites →https://doi.org/10.1016/b978-044451719-7/50053-6openalex-snapshot
Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces
inferredcites →https://doi.org/10.1016/b978-1-4832-3290-4.50006-4openalex-snapshot
The Conservation of Orbital Symmetry
inferredcites →https://doi.org/10.1016/j.cplett.2009.11.050openalex-snapshot
A strategy for obtaining a more accurate transition state estimate using the growing string method
inferredcites →https://doi.org/10.1016/j.theochem.2003.08.010openalex-snapshot
Geometry optimization methods for modeling large molecules
inferredcites →https://doi.org/10.1016/s0022-2860(84)87198-7openalex-snapshot
Geometry optimization by direct inversion in the iterative subspace
inferredcites →https://doi.org/10.1016/s0166-1280(96)04928-7openalex-snapshot
Estimating stretching force constants for geometry optimization
inferredcites →https://doi.org/10.1016/s0166-1280(97)00038-9openalex-snapshot
Yet another look at the steepest descent path
inferredcites →https://doi.org/10.1016/s0377-0427(00)00423-4openalex-snapshot
Direct search methods: then and now
inferredcites →https://doi.org/10.1021/ar00072a001openalex-snapshot
The path of chemical reactions - the IRC approach
inferredcites →https://doi.org/10.1021/ct0499783openalex-snapshot
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
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New General Tools for Constrained Geometry Optimizations
inferredcites →https://doi.org/10.1021/ct050275aopenalex-snapshot
Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
inferredcites →https://doi.org/10.1021/ct060032yopenalex-snapshot
Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Gas-Phase Systems
inferredcites →https://doi.org/10.1021/ct100012yopenalex-snapshot
Dual Grid Methods for Finding the Reaction Path on Reduced Potential Energy Surfaces
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Eigenspace Update for Molecular Geometry Optimization in Nonredundant Internal Coordinate
inferredcites →https://doi.org/10.1021/ct7002435openalex-snapshot
New Algorithms for Optimizing and Linking Conical Intersection Points
inferredcites →https://doi.org/10.1021/ct8003029openalex-snapshot
Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces
inferredcites →https://doi.org/10.1021/ct800477yopenalex-snapshot
Distributed Gaussian Valence Bond Surface Derived from Ab Initio Calculations
inferredcites →https://doi.org/10.1021/ct9003383openalex-snapshot
An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods
inferredcites →https://doi.org/10.1021/ct9005147openalex-snapshot
Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions
inferredcites →https://doi.org/10.1021/j100203a036openalex-snapshot
General methods for geometry and wave function optimization
inferredcites →https://doi.org/10.1021/j100238a013openalex-snapshot
Walking on potential energy surfaces
inferredcites →https://doi.org/10.1021/j100247a015openalex-snapshot
Search for stationary points on surfaces
inferredcites →https://doi.org/10.1021/j100317a022openalex-snapshot
Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent
inferredcites →https://doi.org/10.1021/j100377a021openalex-snapshot
Reaction path following in mass-weighted internal coordinates
inferredcites →https://doi.org/10.1021/ja00047a032openalex-snapshot
The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces
inferredcites →https://doi.org/10.1021/ja00267a063openalex-snapshot
A scale of directional substituent polarizability parameters from ab initio calculations of polarizability potentials
inferredcites →https://doi.org/10.1021/ja00540a008openalex-snapshot
An empirical valence bond approach for comparing reactions in solutions and in enzymes
inferredcites →https://doi.org/10.1021/ja00763a011openalex-snapshot
Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital method
inferredcites →https://doi.org/10.1021/jp012125bopenalex-snapshot
Following Reaction Pathways Using a Damped Classical Trajectory Algorithm
inferredcites →https://doi.org/10.1021/jp802204wopenalex-snapshot
Searching for Conical Intersections of Potential Energy Surfaces with the ONIOM Method: Application to Previtamin D
inferredcites →https://doi.org/10.1021/jp810898uopenalex-snapshot
Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H 2 CO
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Enriched Methods for Large-Scale Unconstrained Optimization
inferredcites →https://doi.org/10.1023/b:jomc.0000044524.48281.2dopenalex-snapshot
Newton Trajectories in the Curvilinear Metric of Internal Coordinates
inferredcites →https://doi.org/10.1039/a909486eopenalex-snapshot
Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates
inferredcites →https://doi.org/10.1039/b108658hopenalex-snapshot
Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)
inferredcites →https://doi.org/10.1039/f29848000227openalex-snapshot
Location of transition states in reaction mechanisms
inferredcites →https://doi.org/10.1063/1.1308551openalex-snapshot
Geometry optimization of large biomolecules in redundant internal coordinates
inferredcites →https://doi.org/10.1063/1.1323224openalex-snapshot
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
inferredcites →https://doi.org/10.1063/1.1329672openalex-snapshot
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
inferredcites →https://doi.org/10.1063/1.1340578openalex-snapshot
A redundant internal coordinate algorithm for optimization of periodic systems
inferredcites →https://doi.org/10.1063/1.1495401openalex-snapshot
Adaptive nudged elastic band approach for transition state calculation
inferredcites →https://doi.org/10.1063/1.1515483openalex-snapshot
The efficient optimization of molecular geometries using redundant internal coordinates
inferredcites →https://doi.org/10.1063/1.1627754openalex-snapshot
A super-linear minimization scheme for the nudged elastic band method
inferredcites →https://doi.org/10.1063/1.1636455openalex-snapshot
A doubly nudged elastic band method for finding transition states
inferredcites →https://doi.org/10.1063/1.1691018openalex-snapshot
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
inferredcites →https://doi.org/10.1063/1.1724823openalex-snapshot
Accurate reaction paths using a Hessian based predictor–corrector integrator
inferredcites →https://doi.org/10.1063/1.1864932openalex-snapshot
Geometry optimization of periodic systems using internal coordinates
inferredcites →https://doi.org/10.1063/1.1885467openalex-snapshot
A growing string method for the reaction pathway defined by a Newton trajectory
inferredcites →https://doi.org/10.1063/1.2104507openalex-snapshot
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
inferredcites →https://doi.org/10.1063/1.2163875openalex-snapshot
Quadratic string method for determining the minimum-energy path based on multiobjective optimization
inferredcites →https://doi.org/10.1063/1.2202830openalex-snapshot
A combined explicit-implicit method for high accuracy reaction path integration
inferredcites →https://doi.org/10.1063/1.2402166openalex-snapshot
Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods
inferredcites →https://doi.org/10.1063/1.2720838openalex-snapshot
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
inferredcites →https://doi.org/10.1063/1.2767621openalex-snapshot
Comparison of double-ended transition state search methods
inferredcites →https://doi.org/10.1063/1.2780147openalex-snapshot
Sequential quadratic programming method for determining the minimum energy path
inferredcites →https://doi.org/10.1063/1.2815812openalex-snapshot
Superlinearly converging dimer method for transition state search
inferredcites →https://doi.org/10.1063/1.2833040openalex-snapshot
The geometric minimum action method for computing minimum energy paths
inferredcites →https://doi.org/10.1063/1.2834930openalex-snapshot
Finding reaction paths using the potential energy as reaction coordinate
inferredcites →https://doi.org/10.1063/1.2841941openalex-snapshot
Optimization methods for finding minimum energy paths
inferredcites →https://doi.org/10.1063/1.2992618openalex-snapshot
Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states
inferredcites →https://doi.org/10.1063/1.3156312openalex-snapshot
Transition state-finding strategies for use with the growing string method
inferredcites →https://doi.org/10.1063/1.434152openalex-snapshot
The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−
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Reaction path Hamiltonian for polyatomic molecules
inferredcites →https://doi.org/10.1063/1.454172openalex-snapshot
On evaluating the reaction path Hamiltonian
inferredcites →https://doi.org/10.1063/1.456010openalex-snapshot
An improved algorithm for reaction path following
inferredcites →https://doi.org/10.1063/1.458435openalex-snapshot
Walking on potential energy surfaces
inferredcites →https://doi.org/10.1063/1.459634openalex-snapshot
Following steepest descent reaction paths. The use of higher energy derivatives with a b i n i t i o electronic structure methods
inferredcites →https://doi.org/10.1063/1.460343openalex-snapshot
Reaction path study of helix formation in tetrapeptides: Effect of side chains
inferredcites →https://doi.org/10.1063/1.462844openalex-snapshot
Geometry optimization in redundant internal coordinates
inferredcites →https://doi.org/10.1063/1.464349openalex-snapshot
Gradient extremals and steepest descent lines on potential energy surfaces
inferredcites →https://doi.org/10.1063/1.465100openalex-snapshot
Ridge method for finding saddle points on potential energy surfaces
inferredcites →https://doi.org/10.1063/1.465993openalex-snapshot
On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure
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Quadratic steepest descent on potential energy surfaces. I. Basic formalism and quantitative assessment
inferredcites →https://doi.org/10.1063/1.465995openalex-snapshot
Quadratic steepest descent on potential energy surfaces. II. Reaction path following without analytic Hessians
inferredcites →https://doi.org/10.1063/1.467721openalex-snapshot
Locating transition states by quadratic image gradient descent on potential energy surfaces
inferredcites →https://doi.org/10.1063/1.467722openalex-snapshot
A simple prediction of approximate transition states on potential energy surfaces
inferredcites →https://doi.org/10.1063/1.470579openalex-snapshot
Direct inversion in the iterative subspace-induced acceleration of the ridge method for finding transition states
inferredcites →https://doi.org/10.1063/1.471495openalex-snapshot
Gradient extremal bifurcation and turning points: An application to the H2CO potential energy surface
inferredcites →https://doi.org/10.1063/1.471864openalex-snapshot
The generation and use of delocalized internal coordinates in geometry optimization
inferredcites →https://doi.org/10.1063/1.472911openalex-snapshot
Geometry optimization of atomic microclusters using inverse-power distance coordinates
inferredcites →https://doi.org/10.1063/1.474398openalex-snapshot
A combined method for determining reaction paths, minima, and transition state geometries
inferredcites →https://doi.org/10.1063/1.476317openalex-snapshot
Transition states for chemical reactions I. Geometry and classical barrier height
inferredcites →https://doi.org/10.1063/1.477393openalex-snapshot
Methods for geometry optimization of large molecules. I. An O(N2) algorithm for solving systems of linear equations for the transformation of coordinates and forces
inferredcites →https://doi.org/10.1063/1.478397openalex-snapshot
Geometry optimization in delocalized internal coordinates: An efficient quadratically scaling algorithm for large molecules
inferredcites →https://doi.org/10.1063/1.479510openalex-snapshot
Geometry optimization in generalized natural internal coordinates
inferredcites →https://doi.org/10.1063/1.480097openalex-snapshot
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
inferredcites →https://doi.org/10.1063/1.480484openalex-snapshot
Methods for optimizing large molecules. II. Quadratic search
inferredcites →https://doi.org/10.1080/00268970500417762openalex-snapshot
Conical intersections and double excitations in time-dependent density functional theory
inferredcites →https://doi.org/10.1080/00268970701519762openalex-snapshot
Applications of analytic and geometry concepts of the theory of Calculus of Variations to the Intrinsic Reaction Coordinate model
inferredcites →https://doi.org/10.1080/10556780512331318290openalex-snapshot
Effect of dimensionality on the Nelder–Mead simplex method
inferredcites →https://doi.org/10.1090/qam/42792openalex-snapshot
The principle of minimized iterations in the solution of the matrix eigenvalue problem
inferredcites →https://doi.org/10.1090/s0025-5718-1970-0258249-6openalex-snapshot
A Family of Variable-Metric Methods Derived by Variational Means
inferredcites →https://doi.org/10.1090/s0025-5718-1970-0274029-xopenalex-snapshot
Conditioning of Quasi-Newton Methods for Function Minimization
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Updating Quasi-Newton Matrices with Limited Storage
inferredcites →https://doi.org/10.1093/comjnl/13.2.185openalex-snapshot
Computational experience with quadratically convergent minimisation methods
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A new approach to variable metric algorithms
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Numerical Initial Value Problems in Ordinary Differential Equations
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Function minimization by conjugate gradients
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The Convergence of a Class of Double-rank Minimization Algorithms 1. General Considerations
inferredcites →https://doi.org/10.1103/physrevb.66.052301openalex-snapshot
String method for the study of rare events
inferredcites →https://doi.org/10.1135/cccc19751112openalex-snapshot
Calculation of the least energy path on the energy hypersurface
inferredcites →https://doi.org/10.1137/0805010openalex-snapshot
An Optimal Positive Definite Update for Sparse Hessian Matrices
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A Reduced Hessian Method for Large-Scale Constrained Optimization
inferredcites →https://doi.org/10.1137/0907058openalex-snapshot
GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
inferredcites →https://doi.org/10.1137/0916069openalex-snapshot
A Limited Memory Algorithm for Bound Constrained Optimization
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Numerical Methods for Unconstrained Optimization and Nonlinear Equations
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Combining [MoVIO3] and [M0(CO)3] (M = Mo, Cr) Fragments within the Same Complex: Synthesis and Reactivity of the Single Oxo-Bridged Heterobimetallics Supported by Xanthene-Based Heterodinucleating Ligands
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Tuning the Fe(II/III) Redox Potential in Nonheme Fe(II)–Hydroxo Complexes through Primary and Secondary Coordination Sphere Modifications
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b00958openalex-snapshot
A Series of 4- and 5-Coordinate Ni(II) Complexes: Synthesis, Characterization, Spectroscopic, and DFT Studies
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b02079openalex-snapshot
Characterization of Terminal Iron(III)–Oxo and Iron(III)–Hydroxo Complexes Derived from O 2 Activation
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01570openalex-snapshot
An Improved Self-Adaptive Differential Evolution with the Neighborhood Search Algorithm for Global Optimization of Bimetallic Clusters
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00373openalex-snapshot
Exploring Potential Energy Surfaces Using Reinforcement Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01331openalex-snapshot
Structural Determination and Hierarchical Evolution of Transition Metal Clusters Based on an Improved Self-Adaptive Differential Evolution with Neighborhood Search Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02351openalex-snapshot
Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00243openalex-snapshot
First-Principles Molecular Structure Search with a Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02790openalex-snapshot
C++ Toolkit for Bimetallic Cluster Structure Optimization Using Collaborative Differential Evolution
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00257openalex-snapshot
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00971openalex-snapshot
Learning to Optimize Molecular Geometries Using Reinforcement Learning
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01163openalex-snapshot
Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01297openalex-snapshot
Optimizing Molecular Geometries in Strong Magnetic Fields
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00462openalex-snapshot
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00517openalex-snapshot
Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01148openalex-snapshot
Normal-Mode Vibrational Analysis of Weakly Bound Oligomers at Constrained Stationary Points of Arbitrary Order
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00137openalex-snapshot
Elastic Image Pair Method for Finding Transition States on Potential Energy Surfaces Using Only First Derivatives
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00578openalex-snapshot
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00182openalex-snapshot
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00188openalex-snapshot
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00389openalex-snapshot
Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00696openalex-snapshot
Integrating Chemical Information into Reinforcement Learning for Enhanced Molecular Geometry Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01246openalex-snapshot
Locating Transition States by Variational Reaction Path Optimization with an Energy-Derivative-Free Objective Function
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01424openalex-snapshot
High-Performance Multi-GPU Analytic RI-MP2 Energy Gradients
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00214openalex-snapshot
Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00326openalex-snapshot
Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00792openalex-snapshot
Flat-Bottom Elastic Network Model for Generating Improved Plausible Reaction Paths
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00877openalex-snapshot
Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01157openalex-snapshot
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01275openalex-snapshot
Tensor Train Optimization for Conformational Sampling of Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01417openalex-snapshot
Grassmann Extrapolation for Accelerating Geometry Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01549openalex-snapshot
Correlated Flat-Bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01692openalex-snapshot
Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00641openalex-snapshot
Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01221openalex-snapshot
Locating Ab Initio Transition States via Geodesic Construction on Machine-Learned Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01362openalex-snapshot
Generalized Internal Coordinates for Creative Exploration of Interatomic Geometries
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01540openalex-snapshot
High-Throughput Approach for Minimum Energy Pathway Search Using the Nudged Elastic Band Method with Efficient Data Handling and Parallel Computing
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02067openalex-snapshot
Effect of Pressure on Molecular and Transition-State Geometries
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00180openalex-snapshot
A Hessian-Based Interpolation Method for Locating Transition Structures
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00992openalex-snapshot
Benchmarking Hierarchical Double-Ended Transition-State Search Methods for Metal-Catalyzed Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00719openalex-snapshot
Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01070openalex-snapshot
Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01229openalex-snapshot
R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00126openalex-snapshot
Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01266openalex-snapshot
Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02859openalex-snapshot
Bond Dissociation Energy of Peroxides Revisited
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02741openalex-snapshot
The Bond Dissociation Energy of the N–O Bond
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c08447openalex-snapshot
Mechanism of Orbital Interactions in the Sharpless Epoxidation with Ti(IV) Peroxides: A DFT Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c01430openalex-snapshot
Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c08476openalex-snapshot
Mechanism of the Sharpless Epoxidation Reaction: A DFT Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04435openalex-snapshot
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c08579openalex-snapshot
A Novel Implementation of CCSD Analytic Gradients Using Cholesky Decomposition of the Two-Electron Integrals and Abelian Point-Group Symmetry
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00519openalex-snapshot
Reaction Networks and the Metric Structure of Chemical Space(s)
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b09543openalex-snapshot
Automatic Conformational Search of Transition States for Catalytic Reactions Using Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c04771openalex-snapshot
MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c05851openalex-snapshot
The CP2K Program Package Made Simple
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