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Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
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Interaction between water and carbon nanostructures: How good are current density functional approximations?
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Diabat method for polymorph free energies: Extension to molecular crystals
inferred← citeshttps://doi.org/10.1063/5.0028821openalex-snapshot
Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs
inferred← citeshttps://doi.org/10.1063/5.0032649openalex-snapshot
Reduced-cost supercell approach for computing accurate phonon density of states in organic crystals
inferred← citeshttps://doi.org/10.1063/5.0040021openalex-snapshot
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
inferred← citeshttps://doi.org/10.1063/5.0041008openalex-snapshot
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
inferred← citeshttps://doi.org/10.1063/5.0044385openalex-snapshot
Modeling the α - and β -resorcinol phase boundary via combination of density functional theory and density functional tight-binding
inferred← citeshttps://doi.org/10.1063/5.0050993openalex-snapshot
Requirements for an accurate dispersion-corrected density functional
inferred← citeshttps://doi.org/10.1063/5.0060538openalex-snapshot
Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids
inferred← citeshttps://doi.org/10.1063/5.0088027openalex-snapshot
The interplay of intra- and intermolecular errors in modeling conformational polymorphs
inferred← citeshttps://doi.org/10.1063/5.0102645openalex-snapshot
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory
inferred← citeshttps://doi.org/10.1063/5.0142348openalex-snapshot
Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
inferred← citeshttps://doi.org/10.1063/5.0145203openalex-snapshot
H2O2(s) and H2O2·2H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis
inferred← citeshttps://doi.org/10.1063/5.0196232openalex-snapshot
Global machine learning potentials for molecular crystals
inferred← citeshttps://doi.org/10.1063/5.0205529openalex-snapshot
Nuclear quantum effects in phase transition between Ice VII and Ice X
inferred← citeshttps://doi.org/10.1073/pnas.1602375113openalex-snapshot
How van der Waals interactions determine the unique properties of water
inferred← citeshttps://doi.org/10.1073/pnas.1921258117openalex-snapshot
Self-interaction error overbinds water clusters but cancels in structural energy differences
inferred← citeshttps://doi.org/10.1088/0953-8984/28/4/045201openalex-snapshot
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
inferred← citeshttps://doi.org/10.1088/1361-648x/aabcfbopenalex-snapshot
Simplified DFT methods for consistent structures and energies of large systems
inferred← citeshttps://doi.org/10.1098/rsta.2017.0006openalex-snapshot
On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights
inferred← citeshttps://doi.org/10.1103/7bck-y4lsopenalex-snapshot
Density-Corrected Density Functional Theory for Solids
inferred← citeshttps://doi.org/10.1103/hp9d-4kpfopenalex-snapshot
Van der Waals density functional for molecular crystals
inferred← citeshttps://doi.org/10.1103/physrevb.102.054101openalex-snapshot
Exchange-correlation functional challenges in modeling quaternary chalcogenides
inferred← citeshttps://doi.org/10.1103/physrevb.94.115144openalex-snapshot
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
inferred← citeshttps://doi.org/10.1103/physrevresearch.6.023302openalex-snapshot
Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
inferred← citeshttps://doi.org/10.1107/s2052252522006662openalex-snapshot
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement
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/10.1109/isi.2018.8587353openalex-snapshot
Benchmarking Vulnerability Assessment Tools for Enhanced Cyber-Physical System (CPS) Resiliency
inferred← citeshttps://doi.org/10.1126/sciadv.aea2378openalex-snapshot
Surface reconstructions govern ice nucleation on silver iodide
inferred← citeshttps://doi.org/10.1146/annurev-matsci-070218-010143openalex-snapshot
Advances in Density-Functional Calculations for Materials Modeling
inferred← citeshttps://doi.org/10.1515/znb-2023-0088openalex-snapshot
mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals
inferred← citeshttps://doi.org/10.18038/aubtda.292591openalex-snapshot
Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-c4r6popenalex-snapshot
Recent Developments in Noncovalent Interaction Methods
inferred← citeshttps://doi.org/10.3384/diss.diva-132428openalex-snapshot
Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals
inferred← citeshttps://doi.org/10.3389/fchem.2021.726357openalex-snapshot
Towards Computational Screening for New Energetic Molecules: Calculation of Heat of Formation and Determination of Bond Strengths by Local Mode Analysis
inferred← citeshttps://doi.org/10.3390/cryst10050350openalex-snapshot
Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals
inferred← citeshttps://doi.org/10.3390/molecules23071781openalex-snapshot
DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV
inferred← citeshttps://doi.org/10.3390/molecules26113444openalex-snapshot
A Combined Experimental and Theoretical Study of Nitrofuran Antibiotics: Crystal Structures, DFT Computations, Sublimation and Solution Thermodynamics
inferred← citeshttps://doi.org/10.3390/molecules28093834openalex-snapshot
Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.48550/arxiv.1511.01089openalex-snapshot
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
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