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Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Mechanistic Studies on the Switching from Ethylene Polymerization to Nonselective Oligomerization over the Triphenylsiloxy Chromium(II)/Methylaluminoxane Catalyst
inferred← citeshttps://doi.org/10.1021/acsomega.5c08976openalex-snapshot
Influence of Halogen and Its Position on Crystal Packing: Proposals for Molecular-Level Crystallization Mechanisms of Isomeric Halogenated Benzoximes
inferred← citeshttps://doi.org/10.1021/ct5005615openalex-snapshot
Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts
inferred← citeshttps://doi.org/10.1021/jp510148hopenalex-snapshot
Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
inferred← citeshttps://doi.org/10.1021/jz500755uopenalex-snapshot
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
inferred← citeshttps://doi.org/10.1021/jz5021313openalex-snapshot
Low-Cost Quantum Chemical Methods for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/om500678popenalex-snapshot
Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex
inferred← citeshttps://doi.org/10.1038/s41598-024-77629-7openalex-snapshot
Molecular modeling analyses of functionalized cellulose
inferred← citeshttps://doi.org/10.1038/s41598-025-13307-6openalex-snapshot
Application of chitosan/graphene and chitosan/graphene oxide composites for removal of Cu and Pb
inferred← citeshttps://doi.org/10.1039/c4cp05680aopenalex-snapshot
Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH 2 F 2 ) 2 and (SO 2 ) 2
inferred← citeshttps://doi.org/10.1039/c5cc08982dopenalex-snapshot
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
inferred← citeshttps://doi.org/10.1039/c5sc03014eopenalex-snapshot
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
inferred← citeshttps://doi.org/10.1039/c7me00024copenalex-snapshot
Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions
inferred← citeshttps://doi.org/10.1039/c9ce00895kopenalex-snapshot
Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
inferred← citeshttps://doi.org/10.1039/d0ce01585gopenalex-snapshot
Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine – a structural and computational study
inferred← citeshttps://doi.org/10.1039/d0cp06605bopenalex-snapshot
First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice
inferred← citeshttps://doi.org/10.1039/d1ce00453kopenalex-snapshot
Density functional theory predictions of the mechanical properties of crystalline materials
inferred← citeshttps://doi.org/10.1039/d2cp04160jopenalex-snapshot
A benchmark for non-covalent interactions in organometallic crystals
inferred← citeshttps://doi.org/10.1039/d2sc05997eopenalex-snapshot
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
inferred← citeshttps://doi.org/10.1039/d3ra06783aopenalex-snapshot
Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using A -value estimation as a benchmark test
inferred← citeshttps://doi.org/10.1063/1.4907268openalex-snapshot
Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs
inferred← citeshttps://doi.org/10.1063/1.4916070openalex-snapshot
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
inferred← citeshttps://doi.org/10.1063/1.4927476openalex-snapshot
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
inferred← citeshttps://doi.org/10.1063/1.4940397openalex-snapshot
Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability
inferred← citeshttps://doi.org/10.1063/1.4972068openalex-snapshot
Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory
inferred← citeshttps://doi.org/10.1063/1.4972810openalex-snapshot
Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework
inferred← citeshttps://doi.org/10.1063/1.5012601openalex-snapshot
B97-3c: A revised low-cost variant of the B97-D density functional method
inferred← citeshttps://doi.org/10.1063/1.5018572openalex-snapshot
Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures
inferred← citeshttps://doi.org/10.1063/5.0082185openalex-snapshot
Fast inertial relaxation engine in the CRYSTAL code
inferred← citeshttps://doi.org/10.1073/pnas.1811569115openalex-snapshot
Faraday cage screening reveals intrinsic aspects of the van der Waals attraction
inferred← citeshttps://doi.org/10.1080/08927022.2015.1066504openalex-snapshot
Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
inferred← citeshttps://doi.org/10.1088/1361-648x/aa7c5copenalex-snapshot
Quantum mechanical force fields for condensed phase molecular simulations
inferred← citeshttps://doi.org/10.1103/physrevb.94.085126openalex-snapshot
Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation
inferred← citeshttps://doi.org/10.1103/physrevb.97.155143openalex-snapshot
First-principles study of the binding energy between nanostructures and its scaling with system size
inferred← citeshttps://doi.org/10.1103/physrevlett.120.196002openalex-snapshot
Uncovering the Connection Between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids
inferred← citeshttps://doi.org/10.1103/physrevmaterials.1.020802openalex-snapshot
Screened van der Waals correction to density functional theory for solids
inferred← citeshttps://doi.org/10.1107/s2052520616007447openalex-snapshot
Report on the sixth blind test of organic crystal structure prediction methods
inferred← citeshttps://doi.org/10.1107/s2052520616007885openalex-snapshot
Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods
inferred← citeshttps://doi.org/10.1107/s2052520616015122openalex-snapshot
Accurate and efficient representation of intramolecular energy inab initiogeneration of crystal structures. I. Adaptive local approximate models
inferred← citeshttps://doi.org/10.1111/1541-4337.12823openalex-snapshot
Advanced applications of chemo‐responsive dyes based odor imaging technology for fast sensing food quality and safety: A review
inferred← citeshttps://doi.org/10.1134/s0022476624030120openalex-snapshot
Adsorption of Glycerol at Brønsted Sites in Mordenite: a Density Functional Theory Study
inferred← citeshttps://doi.org/10.1134/s0036024425700554openalex-snapshot
Glycerol Dehydration in the Presence of Modernite: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1146/annurev-chembioeng-060718-030256openalex-snapshot
Crystal Structure Prediction Methods for Organic Molecules: State of the Art
inferred← citeshttps://doi.org/10.3390/catal13101388openalex-snapshot
Mechanistic Details of the Titanium-Mediated Polycondensation Reaction of Polyesters: A DFT Study
inferred← citeshttps://doi.org/10.3390/cryst10020081openalex-snapshot
A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals
inferred← citeshttps://doi.org/10.3390/cryst9120665openalex-snapshot
Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters
inferred← citeshttps://doi.org/10.3390/min9010016openalex-snapshot
Thermo-Elasticity of Materials from Quasi-Harmonic Calculations
inferred← citeshttps://doi.org/10.3390/ph18040473openalex-snapshot
Synthesis and Reactivity of Oligo(ethylene glycol)-Tethered Morita–Baylis–Hillman Dimers in the Formation of Macrocyclic Structures Showing Remarkable Cytotoxicity
inferred← citeshttps://doi.org/10.3762/bjoc.10.131openalex-snapshot
Substitution effect and effect of axle’s flexibility at (pseudo-)rotaxanes
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