Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study | Paper Citation Record

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Extended tight-binding quantum chemistry methods

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

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This paper cites Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Performance of the DFTB method in comparison to DFT and semiempirical methods for geometries and energies of C20–C86 fullerene isomers

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Unresolved cited work

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Unresolved cited work

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Unresolved cited work

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Quantum Chemistry Insight into the Multifaceted Structural Properties of Two-Dimensional Covalent Organic Frameworks

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study In Silico Optimization of Charge Separating Dyes for Solar Energy Conversion

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Physics-inspired machine learning of localized intensive properties

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Machine learning photodynamics reveals the role of solvent and pressure on the [2+2]- cycloadditions toward cubanes

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Quantum chemistry structures and properties of 134 kilo molecules

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Optical band gaps of organic semiconductor materials

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Some methods for classification and analysis of multivariate observations

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Scikit-learn: Machine learning in Python

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study What is principal component analysis?

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Principal component analysis

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Silhouettes: A graphical aid to the interpretation and validation of cluster analysis

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Understanding of Internal Clustering Validation Measures

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Deep clustering of small molecules at large-scale via variational autoencoder embedding and K-means

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Stratified Sampling

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study A Computer Program for Classifying Plants

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Similarity Measure for Molecular Structure: A Brief Review

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Extended-Connectivity Fingerprints

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Open Babel: An open chemical toolbox

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Fast, efficient fragment-based coordinate generation for Open Babel

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study MMFF VI. MMFF94s option for energy minimization studies

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study CREST—A program for the exploration of low-energy molecular chemical space

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study PySCF: the Python-based simulations of chemistry framework

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Generalized Gradient Approximation Made Simple

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This paper cites Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Reference 53

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Basis Set Exchange: A Community Database for Computational Sciences

Reference 54

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study The Harvard organic photovoltaic dataset

Reference 55

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Observation a12dcf77-c7df-4bca-85b9-7d40e4e00750 · outbound

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Geometry optimization made simple with translation and rotation coordinates

Reference 56

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Connections between the accuracy of rotational constants and equilibrium molecular structures

Reference 57

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study A (sub)graph isomorphism algorithm for matching large graphs

Reference 58

Resolution: verified exact; raw_fallback, observed 2026-08-15T21:35:20.501471Z

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This paper cites A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

Reference 59

Resolution: verified fuzzy; raw_fallback, observed 2026-08-15T21:35:20.816523Z

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Comparison of DFT Methods for Molecular Orbital Eigenvalue Cal- culations

Reference 60

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This paper cites Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Reference 61

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study 1063 / 1

Reference 62

Resolution: verified fuzzy; raw_fallback, observed 2026-08-15T21:35:20.801365Z

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Self-Consistent Equations Including Exchange and Correlation Effects

Reference 63

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This paper cites A Method for Estimating Electronic Repulsion Integrals Over LCAO MO’S in Complex Unsaturated Molecules.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study A Method for Estimating Electronic Repulsion Integrals Over LCAO MO’S in Complex Unsaturated Molecules

Reference 64

Resolution: verified exact; doi, observed 2026-08-15T21:35:19.812866Z

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Observation 7b0d0622-d71a-474b-8bd6-12cc5aa5957f · outbound

This paper cites Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory

Reference 65

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Observation ab4083dd-55bc-41aa-87fe-4116615c5e2c · outbound

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study (6) A frozen-core approximation is applied to consider only the fluctuations of the valence orbitals

Reference 68

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Observation efdce885-137b-4f07-bf36-4e0d8e29999d · outbound

This paper cites DOI: 10.1021/acs.jctc.7b00118.

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study DOI: 10.1021/acs.jctc.7b00118

Reference 2009

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Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study 1063 / 1

Reference 7690

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