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New General Tools for Constrained Geometry Optimizations

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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1079::aid-jcc12>3.0.co;2-8openalex-snapshot
Constrained optimization in delocalized internal coordinates
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199706)18:8<992::aid-jcc3>3.0.co;2-lopenalex-snapshot
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces
inferredcites →https://doi.org/10.1002/jcc.10231openalex-snapshot
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
inferredcites →https://doi.org/10.1002/jcc.540120219openalex-snapshot
On the determination of the minimum on the crossing seam of two potential energy surfaces
inferredcites →https://doi.org/10.1002/jcc.540141111openalex-snapshot
Constrained optimization in cartesian coordinates
inferredcites →https://doi.org/10.1002/qua.20166openalex-snapshot
2MOLCAS as a development platform for quantum chemistry software
inferredcites →https://doi.org/10.1007/bf00533485openalex-snapshot
The influence of polarization functions on molecular orbital hydrogenation energies
inferredcites →https://doi.org/10.1007/s002140000252openalex-snapshot
Finding transition states using reduced potential-energy surfaces
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(94)00433-1openalex-snapshot
A direct method for the location of the lowest energy point on a potential surface crossing
inferredcites →https://doi.org/10.1016/0009-2614(95)00646-lopenalex-snapshot
On the use of a Hessian model function in molecular geometry optimizations
inferredcites →https://doi.org/10.1016/0378-4754(88)90129-2openalex-snapshot
Practical methods of optimization
inferredcites →https://doi.org/10.1016/s0009-2614(99)00247-xopenalex-snapshot
Force-constant weighted redundant coordinates in molecular geometry optimizations
inferredcites →https://doi.org/10.1021/ar00072a001openalex-snapshot
The path of chemical reactions - the IRC approach
inferredcites →https://doi.org/10.1021/j100247a015openalex-snapshot
Search for stationary points on surfaces
inferredcites →https://doi.org/10.1021/ja00084a056openalex-snapshot
Excited-State Potential Surface Crossings in Acrolein: A Model for Understanding the Photochemistry and Photophysics of .alpha.,.beta.-Enones
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/ja049227aopenalex-snapshot
A Fast Photoswitch for Minimally Perturbed Peptides: Investigation of the trans → cis Photoisomerization ofN-Methylthioacetamide
inferredcites →https://doi.org/10.1039/b315217kopenalex-snapshot
Structure of the intersection space associated with Z/E photoisomerization of retinal in rhodopsin proteins
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
inferredcites →https://doi.org/10.1090/s0025-5718-1970-0274029-xopenalex-snapshot
Conditioning of Quasi-Newton Methods for Function Minimization

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/adom.201600694openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201805918openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.201100200openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cptc.201900072openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cptc.201900087openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cptc.202400070openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20740openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.21318openalex-snapshot
MOLCAS 7: The Next Generation
inferred← citeshttps://doi.org/10.1002/jcc.23805openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23987openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24221openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.27194openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.34openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/128_2013_501openalex-snapshot
Excitation of Nucleobases from a Computational Perspective I: Reaction Paths
inferred← citeshttps://doi.org/10.1007/128_2014_532openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4020-8184-2_16openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4614-5128-0_15openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_39openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_39openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_39-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-007-0259-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-007-0331-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-007-0372-9openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-018-2377-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-323-90049-2.00017-2openalex-snapshot
Molecular structure optimizations with Gaussian process regression
inferred← citeshttps://doi.org/10.1016/j.chemphys.2023.112056openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2014.03.021openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2006.10.077openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2008.06.065openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2009.11.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2010.04.048openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jphotochemrev.2008.12.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00074openalex-snapshot
Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00496openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b01695openalex-snapshot
Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces
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.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.3c00389openalex-snapshot
Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00004openalex-snapshot
Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00384openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01149openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00532openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.0c03398openalex-snapshot
Solvation Structures and Deactivation Pathways of Luminescent Isothiazole-Derived Nucleobases: tz A , tz G , and tz I
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04977openalex-snapshot
A-Band Absorption Spectrum of the ClSO Radical: Electronic Structure of the Sulfinyl Group
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c06310openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.3c07048openalex-snapshot
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b01674openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01397openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06490openalex-snapshot
Light-Induced Spin Crossover in an Intermediate-Spin Penta-Coordinated Iron(III) Complex
inferred← citeshttps://doi.org/10.1021/ct2004758openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct200646ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct200740ropenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct300153fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct300892topenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct301059topenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct4007844openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct5003175openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct500395fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ct7002435openalex-snapshot
New Algorithms for Optimizing and Linking Conical Intersection Points
inferred← citeshttps://doi.org/10.1021/ct8003029openalex-snapshot
Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1021/ct800348sopenalex-snapshot
Location of Two Seams in the Proximity of theC2vππ* Minimum Energy Path of Formaldehyde
inferred← citeshttps://doi.org/10.1021/ct900692yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ja0744450openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ja802666vopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ja803068nopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ja808511topenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacs.1c00989openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacsau.6c00302openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp065772hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp066823dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp074063gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp3091599openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp412347kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp9058752openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/s41467-025-60576-wopenalex-snapshot
Rhodopsin charge diffusion computations disclose contrasting color-tuning mechanisms
inferred← citeshttps://doi.org/10.1039/b614390copenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c4cp03277bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c4cp04680copenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c6cp05231bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c6ra16812dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c8cp04703kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d1cp00041aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d1cp03994fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d1cp05028aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d3cp05772kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d4cp00998copenalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.2566404openalex-snapshot
A simple density functional fractional occupation number procedure to determine the low energy transition region of spin-flip reactions
inferred← citeshttps://doi.org/10.1063/1.3175799openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3445772openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3677273openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0004835openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0253902openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/php.13688openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/php.13833openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/php.14045openalex-snapshot
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inferred← citeshttps://doi.org/10.1126/science.1220461openalex-snapshot
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inferred← citeshttps://doi.org/10.1146/annurev-physchem-032210-103450openalex-snapshot
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inferred← citeshttps://doi.org/10.11606/t.43.2020.tde-23122020-130449openalex-snapshot
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inferred← citeshttps://doi.org/10.1201/b11524-20openalex-snapshot
Conductivity by Electron Pairs
inferred← citeshttps://doi.org/10.3390/molecules21121666openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules26175191openalex-snapshot
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