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Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cphc.200700587openalex-snapshot
Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen‐Containing Heterocycles
inferredcites →https://doi.org/10.1002/cphc.200800286openalex-snapshot
Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H‐Bonded and Stacked Structures of the Uracil Dimer
inferredcites →https://doi.org/10.1002/cphc.200800718openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20078openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20880openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.540141112openalex-snapshot
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inferredcites →https://doi.org/10.1016/0009-2614(93)85656-9openalex-snapshot
Density functionals without meshes and grids
inferredcites →https://doi.org/10.1016/j.chemphys.2006.05.020openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.cplett.2007.09.003openalex-snapshot
High accuracy benchmark calculations on the benzene dimer potential energy surface
inferredcites →https://doi.org/10.1016/s0009-2614(02)01423-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0166-1280(96)04713-6openalex-snapshot
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inferredcites →https://doi.org/10.1021/ct800229hopenalex-snapshot
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations
inferredcites →https://doi.org/10.1021/ct900126qopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp9034375openalex-snapshot
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S
inferredcites →https://doi.org/10.1039/b204199popenalex-snapshot
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inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1445115openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1569242openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1824898openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1884112openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.1884601openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2072887openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2795693openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2883974openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2905808openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.2920482openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.3176514openalex-snapshot
Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions
inferredcites →https://doi.org/10.1063/1.3213194openalex-snapshot
Dispersion-corrected Møller–Plesset second-order perturbation theory
inferredcites →https://doi.org/10.1063/1.3240866openalex-snapshot
Publisher’s Note: “Dispersion-corrected Møller–Plesset second-order perturbation theory” [J. Chem. Phys. 131, 094106 (2009)]
inferredcites →https://doi.org/10.1063/1.434580openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.457743openalex-snapshot
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Investigation of a grid-free density functional theory (DFT) approach
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Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
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Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite
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inferred← citeshttps://doi.org/10.1002/jcc.21993openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24201openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.carbon.2015.08.118openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2013.06.030openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.comptc.2018.02.019openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cplett.2015.06.082openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c3ra46191bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c6cp00688dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c7cp03819dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c7cp04391kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c7cp04412gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c8fd00048dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c9cp01572hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c9cs00060gopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c9sc05689kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d0cp05447jopenalex-snapshot
Aggregation of coronene: the effect of carboxyl and amine functional groups
inferred← citeshttps://doi.org/10.1039/d0cp06083fopenalex-snapshot
Computational assessment of the crystallization tendency of 1-ethyl-3-methylimidazolium ionic liquids
inferred← citeshttps://doi.org/10.1039/d0tc05463aopenalex-snapshot
Rubrene untwisted: common density functional theory calculations overestimate its deviant tendencies
inferred← citeshttps://doi.org/10.1039/d1cp02121dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d1cp03717jopenalex-snapshot
Decay of hydrogen bonding in mixtures of aliphatic heptanols and bistriflimide ionic liquids
inferred← citeshttps://doi.org/10.1039/d1cp04922dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d2cp01602hopenalex-snapshot
Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space
inferred← citeshttps://doi.org/10.1039/d3cp01303kopenalex-snapshot
Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species
inferred← citeshttps://doi.org/10.1039/d4cp02287dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d4cp02989eopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d4cp03271copenalex-snapshot
Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale
inferred← citeshttps://doi.org/10.1039/d4ra05401fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d5cp01485aopenalex-snapshot
Volatility, thermodynamic properties and dispersion interactions of sulfur-containing tricyclic molecular materials
inferred← citeshttps://doi.org/10.1039/d6cp00638hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3382344openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.3672236openalex-snapshot
Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities
inferred← citeshttps://doi.org/10.1063/1.3674992openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4732310openalex-snapshot
Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory
inferred← citeshttps://doi.org/10.1063/1.4809981openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4893990openalex-snapshot
Intermolecular symmetry-adapted perturbation theory study of large organic complexes
inferred← citeshttps://doi.org/10.1063/1.4903765openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4919397openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4927304openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4935511openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4936414openalex-snapshot
Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations
inferred← citeshttps://doi.org/10.1063/1.4954772openalex-snapshot
Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity
inferred← citeshttps://doi.org/10.1063/1.4962188openalex-snapshot
Lattice energies of molecular solids from the random phase approximation with singles corrections
inferred← citeshttps://doi.org/10.1063/1.4973890openalex-snapshot
Comparative investigation of pure and mixed rare gas atoms on coronene molecules
inferred← citeshttps://doi.org/10.1063/1.4986081openalex-snapshot
Improving the accuracy of Møller-Plesset perturbation theory with neural networks
inferred← citeshttps://doi.org/10.1063/1.5001028openalex-snapshot
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
inferred← citeshttps://doi.org/10.1063/1.5075487openalex-snapshot
Understanding non-covalent interactions in larger molecular complexes from first principles
inferred← citeshttps://doi.org/10.1063/1.5094288openalex-snapshot
Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2 mod ): Development and application to aromatic heterocycles
inferred← citeshttps://doi.org/10.1063/1.5112178openalex-snapshot
Intermolecular interaction energies from fourth order many-body perturbation theory. Impact of individual electron correlation contributions
inferred← citeshttps://doi.org/10.1063/5.0005081openalex-snapshot
The Molpro quantum chemistry package
inferred← citeshttps://doi.org/10.1063/5.0005171openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0033411openalex-snapshot
A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory
inferred← citeshttps://doi.org/10.1063/5.0043793openalex-snapshot
Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers
inferred← citeshttps://doi.org/10.1063/5.0090688openalex-snapshot
Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange–correlation kernels for dispersion terms
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/10.1063/5.0143712openalex-snapshot
Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine
inferred← citeshttps://doi.org/10.1063/5.0212798openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0239149openalex-snapshot
Borophene nanoclusters: Energetics and structures from analytical potentials
inferred← citeshttps://doi.org/10.1063/5.0275311openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/5.0349485openalex-snapshot
Energy decomposition of dispersion-corrected density functional theory (DFT-D3 and DFT-D4) in terms of symmetry-adapted perturbation theory components
inferred← citeshttps://doi.org/10.1071/ch16489openalex-snapshot
Putting David Craig’s Legacy to Work in Nanotechnology and Biotechnology*
inferred← citeshttps://doi.org/10.1080/00268976.2010.519729openalex-snapshot
Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
inferred← citeshttps://doi.org/10.1080/00268976.2013.869363openalex-snapshot
Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules
inferred← citeshttps://doi.org/10.1080/00268976.2017.1284354openalex-snapshot
Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
inferred← citeshttps://doi.org/10.1080/00268976.2025.2591130openalex-snapshot
Cluster–support and anharmonic effects in the infrared spectra of Cu 5 –coronene
inferred← citeshttps://doi.org/10.1088/1361-6633/ab6310openalex-snapshot
Single-photon emitters in hexagonal boron nitride: a review of progress
inferred← citeshttps://doi.org/10.1098/rsta.2016.0198openalex-snapshot
A global optimization perspective on molecular clusters
inferred← citeshttps://doi.org/10.1103/physreva.85.012517openalex-snapshot
Random-phase-approximation correlation method including exchange interactions
inferred← citeshttps://doi.org/10.1107/s2052520616005382openalex-snapshot
How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-c4r6popenalex-snapshot
Recent Developments in Noncovalent Interaction Methods
inferred← citeshttps://doi.org/10.3390/biomimetics2030018openalex-snapshot
Noncovalent Interactions in the Catechol Dimer
inferred← citeshttps://doi.org/10.3390/molecules25112549openalex-snapshot
Gas Phase Computational Study of Diclofenac Adsorption on Chitosan Materials
inferred← citeshttps://doi.org/10.3390/molecules27238523openalex-snapshot
Abnormalities of the Halogen Bonds in the Complexes between Y2CTe (Y = H, F, CH3) and XF (X = F, Cl, Br, I)
inferred← citeshttps://doi.org/10.3390/molecules28093941openalex-snapshot
Graphene as Nanocarrier for Gold(I)-Monocarbene Complexes: Strength and Nature of Physisorption
inferred← citeshttps://doi.org/10.3390/nano10061074openalex-snapshot
Interaction and Reactivity of Cisplatin Physisorbed on Graphene Oxide Nano-Prototypes
inferred← citeshttps://doi.org/10.3390/nano11010073openalex-snapshot
Helium Isotopes Quantum Sieving through Graphtriyne Membranes
inferred← citeshttps://doi.org/10.48550/arxiv.1409.4286openalex-snapshot
Graphdiyne based membranes: exceptional performances for helium separation applications
inferred← citeshttps://doi.org/10.5463/thesis.635openalex-snapshot
The Strong Interaction Limit of the Møller-Plesset Adiabatic Connection
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