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Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations

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What this work says

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

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?-? INTERACTIONS IN SELF-ASSEMBLY

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inferred← citeshttps://doi.org/10.1007/s10953-010-9545-6openalex-snapshot

MP2 Study on the Stacking Interactions Between 2-Hydroxyadenine and Four DNA Bases

inferred← citeshttps://doi.org/10.1007/s11164-009-0079-8openalex-snapshot

Theoretical study on the absorption spectra of fac-Ir(ppy)3 in the amorphous phase of organic electro-luminescent devices

inferred← citeshttps://doi.org/10.1007/s11164-012-0849-6openalex-snapshot

Molecular recognition phenomenon in aromatic compounds

inferred← citeshttps://doi.org/10.1007/s11224-007-9240-4openalex-snapshot

Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane

inferred← citeshttps://doi.org/10.1007/s11224-009-9411-6openalex-snapshot

Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

inferred← citeshttps://doi.org/10.1007/s11224-015-0732-3openalex-snapshot

The intricacies of the stacking interaction in a pyrrole–pyrrole system

inferred← citeshttps://doi.org/10.1007/s11224-017-0918-yopenalex-snapshot

Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability

inferred← citeshttps://doi.org/10.1007/s11224-021-01839-2openalex-snapshot

Halogen…π interactions in the complexes of fluorenonophane with haloforms

inferred← citeshttps://doi.org/10.1007/s12039-017-1264-8openalex-snapshot

Stabilisation of the [6]-prismane structure by silicon substitution

inferred← citeshttps://doi.org/10.1007/s12039-018-1576-3openalex-snapshot

Stabilizing influence of silicon substitution on dibenzene and its isomers

inferred← citeshttps://doi.org/10.1007/s12039-021-01947-wopenalex-snapshot

Synthesis, structural, and DFT studies of mixed ligand copper(II) malonates

inferred← citeshttps://doi.org/10.1007/s13762-021-03468-yopenalex-snapshot

High salinity enhances the adsorption of 17α-ethinyl estradiol by polyethersulfone membrane: isotherm modelling and molecular simulation

inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12485-0openalex-snapshot

π–π Interactions

inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00005-0openalex-snapshot

Wavefunction Theory Approaches to Noncovalent Interactions

inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00011-6openalex-snapshot

Noncovalent Interactions in Organic Electronic Materials

inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00001-6openalex-snapshot

Symmetry-adapted perturbation theory

inferred← citeshttps://doi.org/10.1016/bs.arcc.2017.06.004openalex-snapshot

Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance

inferred← citeshttps://doi.org/10.1016/bs.arcc.2024.03.001openalex-snapshot

Density functional theory for van der Waals complexes: Size matters

inferred← citeshttps://doi.org/10.1016/j.apsusc.2019.01.264openalex-snapshot

Vinyl and phenyl terminated octasilsesquioxane thin films: Evidence for π-stacking induced self-organization of the spherically symmetrical molecules

inferred← citeshttps://doi.org/10.1016/j.biopha.2021.112009openalex-snapshot

The L125F MATE1 variant enriched in populations of Amerindian origin is associated with increased plasma levels of metformin and lactate

inferred← citeshttps://doi.org/10.1016/j.bmc.2005.12.032openalex-snapshot

New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies

inferred← citeshttps://doi.org/10.1016/j.bmcl.2008.05.070openalex-snapshot

Insight from molecular modeling into different conformation and SAR of natural steroids and unnatural 7-oxa-steroids

inferred← citeshttps://doi.org/10.1016/j.carbon.2018.11.004openalex-snapshot

Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters

inferred← citeshttps://doi.org/10.1016/j.ccr.2016.12.020openalex-snapshot

Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes

inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.136608openalex-snapshot

Modelling the octanol-air partition coefficient of aromatic pollutants based on the solvation free energy and the dimer effect

inferred← citeshttps://doi.org/10.1016/j.chemphys.2007.09.053openalex-snapshot

Ab initio and matrix isolation study of the acetylene–furan dimer

inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.01.001openalex-snapshot

Phenylacetylene dimer: Ab initio and DFT study

inferred← citeshttps://doi.org/10.1016/j.cjsc.2023.100213openalex-snapshot

Metastability of π-π stacking between the closed-shell ions of like charges

inferred← citeshttps://doi.org/10.1016/j.colsurfa.2019.123742openalex-snapshot

The investigation of the dipole-dipole action direction and molecular space configuration effect during the dipole–dipole induced azobenzene supramolecular self-assembly

inferred← citeshttps://doi.org/10.1016/j.commatsci.2018.02.055openalex-snapshot

A molecular dynamics study of the effects of hydrogen bonds on mechanical properties of Kevlar® crystal

inferred← citeshttps://doi.org/10.1016/j.compositesa.2023.107461openalex-snapshot

Mechanical assessment of interfacial stability of LCP/MWCNT nanocomposites during phase transition

inferred← citeshttps://doi.org/10.1016/j.compositesa.2023.107824openalex-snapshot

Theoretical analysis of phase transition behavior of ALCP/CNT nanocomposites interface by photo and thermal stimulation

inferred← citeshttps://doi.org/10.1016/j.compscitech.2016.11.006openalex-snapshot

Effect of different dimensional carbon nanoparticles on the shape memory behavior of thermotropic liquid crystalline polymer

inferred← citeshttps://doi.org/10.1016/j.compscitech.2022.109376openalex-snapshot

Interface mechanics of liquid crystal polymer nanocomposites with high concentrations of MWCNTs

inferred← citeshttps://doi.org/10.1016/j.comptc.2011.12.005openalex-snapshot

Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds

inferred← citeshttps://doi.org/10.1016/j.comptc.2012.01.006openalex-snapshot

Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods

inferred← citeshttps://doi.org/10.1016/j.comptc.2013.06.030openalex-snapshot

Hexamers and witchamers: Which hex do you choose?

inferred← citeshttps://doi.org/10.1016/j.comptc.2013.09.014openalex-snapshot

Unexpected strong stacking interactions between the homogeneous dimers of C6FxI(6−x) (x=0, 1, 2, 3, 4 and 5)

inferred← citeshttps://doi.org/10.1016/j.comptc.2013.12.021openalex-snapshot

The nature of the I⋯I interactions and a comparative study with the nature of the π⋯π interactions

inferred← citeshttps://doi.org/10.1016/j.comptc.2014.08.001openalex-snapshot

Quantum-chemical study on stacking interactions between bioactive polyphenols (trans-resveratrol, trans-piceatannol) and ribonucleosides. Insight into minimum energy geometries of π–π stacked systems

inferred← citeshttps://doi.org/10.1016/j.comptc.2017.04.021openalex-snapshot

Accurate calculations of the noncovalent systems with flat potential energy surfaces: Naphthalene dimer and azulene dimer

inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113324openalex-snapshot

Estimation of octanol-water partition coefficients of PCBs based on the solvation free energy

inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114381openalex-snapshot

Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures

inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114864openalex-snapshot

Investigation of Chrysene heterodimers complexes potential energy surface using ab initio computational methods

inferred← citeshttps://doi.org/10.1016/j.cpc.2011.11.003openalex-snapshot

Wannier functions approach to van der Waals interactions in ABINIT

inferred← citeshttps://doi.org/10.1016/j.cplett.2005.11.099openalex-snapshot

Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods

inferred← citeshttps://doi.org/10.1016/j.cplett.2006.07.101openalex-snapshot

Terahertz spectroscopy of 7-azaindole clusters in solution

inferred← citeshttps://doi.org/10.1016/j.cplett.2007.02.034openalex-snapshot

On the T-shaped structures of the benzene dimer

inferred← citeshttps://doi.org/10.1016/j.cplett.2007.09.003openalex-snapshot

High accuracy benchmark calculations on the benzene dimer potential energy surface

inferred← citeshttps://doi.org/10.1016/j.cplett.2008.02.110openalex-snapshot

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

inferred← citeshttps://doi.org/10.1016/j.cplett.2009.03.050openalex-snapshot

Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]

inferred← citeshttps://doi.org/10.1016/j.cplett.2009.04.040openalex-snapshot

π–π Interaction energies in monosubstituted-benzene dimers in parallel- and antiparallel-displaced conformations

inferred← citeshttps://doi.org/10.1016/j.cplett.2012.11.061openalex-snapshot

Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline

inferred← citeshttps://doi.org/10.1016/j.cplett.2013.11.024openalex-snapshot

Correcting density functionals for dispersion interactions using pseudopotentials

inferred← citeshttps://doi.org/10.1016/j.cplett.2025.141874openalex-snapshot

Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark

inferred← citeshttps://doi.org/10.1016/j.eurpolymj.2018.05.024openalex-snapshot

Rationalizing the regioselectivity of cationic ring-opening polymerization of benzoxazines

inferred← citeshttps://doi.org/10.1016/j.inoche.2014.02.048openalex-snapshot

Synthesis, spectroscopic characterization, photochemical and photophysical properties of mono- and tetranuclear Ru(II) and Mn(I) complexes with 4,4′-bipyridine ligand

inferred← citeshttps://doi.org/10.1016/j.jct.2013.10.032openalex-snapshot

Enthalpies of formation of dihydroxybenzenes revisited: Combining experimental and high-level ab initio data

inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2012.09.002openalex-snapshot

CH/π interactions in metal–porphyrin complexes with pyrrole and chelate rings as hydrogen acceptors

inferred← citeshttps://doi.org/10.1016/j.jmgm.2005.10.003openalex-snapshot

Adsorption and diffusion of benzene in the nanoporous catalysts FAU, ZSM-5 and MCM-22: A molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.jpcs.2022.111151openalex-snapshot

Adsorption behavior of methylene blue on graphene and hexagonal boron nitride monolayers in aqueous solution: A first-principles treatment

inferred← citeshttps://doi.org/10.1016/j.jphotochem.2025.116805openalex-snapshot

The fragment-based and perturbation theories treatment of the excited benzene excimer

inferred← citeshttps://doi.org/10.1016/j.molliq.2014.10.005openalex-snapshot

A theoretical study of the intermolecular interactions in the p-azoxyanisole liquid crystal

inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113683openalex-snapshot

Phosphonium surfactant stabilised silver nanoparticles. Correlation of surfactant structure with physical properties and biological activity of silver nanoparticles

inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125321openalex-snapshot

Hydrotropic and solvent strategies to enhance the solubilization of polyphenols in relation to their chemical structure

inferred← citeshttps://doi.org/10.1016/j.molstruc.2006.05.022openalex-snapshot

1H NMR and crystallographic evidence for tolerance of bulky electron withdrawing methanesulfonyl group on robustness of the U-motif in pyrazolo[3,4-d]pyrimidine core based ‘Leonard linker’ compounds and formation of plus (+) motif

inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.02.059openalex-snapshot

Conformational properties of 1-fluoro-1-methyl-silacyclohexane and 1-methyl-1-trifluoromethyl-1-silacyclohexane: Gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum chemical calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.05.006openalex-snapshot

Dimer formation of perylene: An ultracold spectroscopic and computational study

inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.05.027openalex-snapshot

Quantum mechanics study of repulsive π–π interaction and flexibility of phenyl moiety in the iron azodioxide complex

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.127983openalex-snapshot

Computational and experimental evidence of N–H…π and cooperative πN…π∗ interactions in pyrrole…benzene and pyrrole…ethylene heterodimers at low temperatures

inferred← citeshttps://doi.org/10.1016/j.physe.2023.115811openalex-snapshot

Insertion of molecular hydrogen into slit-shaped carbon pores: theoretical study

inferred← citeshttps://doi.org/10.1016/j.pnsc.2016.09.008openalex-snapshot

Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster

inferred← citeshttps://doi.org/10.1016/j.poly.2020.114583openalex-snapshot

Mixed-ligand complexes of lanthanides derived from an α-hydroxycarboxylic acid (benzilic acid) and 1,10-phenanthroline: Physicochemical properties and anticancer activity

inferred← citeshttps://doi.org/10.1016/j.polymer.2016.10.053openalex-snapshot

All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression

inferred← citeshttps://doi.org/10.1016/j.susc.2007.06.008openalex-snapshot

The adsorption of iron phthalocyanine on graphite: A scanning tunnelling microscopy study

inferred← citeshttps://doi.org/10.1016/j.susc.2007.10.052openalex-snapshot

STM and XPS characterization of zinc phthalocyanine on InSb(001)

inferred← citeshttps://doi.org/10.1016/j.susc.2011.08.009openalex-snapshot

Tail effect on trihydroxysilanes dimerization: A dispersion-corrected density functional theory study

inferred← citeshttps://doi.org/10.1016/j.susc.2014.06.001openalex-snapshot

Interplay of hydrogen bonding and molecule–substrate interaction in self-assembled adlayer structures of a hydroxyphenyl-substituted porphyrin

inferred← citeshttps://doi.org/10.1016/j.tca.2018.04.013openalex-snapshot

Tannic acid derived non-isocyanate polyurethane networks: Synthesis, curing kinetics, antioxidizing activity and cell viability

inferred← citeshttps://doi.org/10.1016/j.theochem.2005.06.014openalex-snapshot

The MP2 quantum chemistry study on the local minima of guanine stacked with all four nucleic acid bases in conformations corresponding to mean B-DNA

inferred← citeshttps://doi.org/10.1016/j.theochem.2007.10.018openalex-snapshot

Unusual intermolecular T-shaped X–H…π interactions between CH3C N/CH3N C and H2O, NH3 or C2H2: A B3LYP and MP2 theoretical study

inferred← citeshttps://doi.org/10.1016/j.theochem.2008.09.011openalex-snapshot

Can B B double bond be as potential proton acceptor: A UB3LYP and UMP2 theoretical study on unusual intermolecular T-shaped X H…π interactions between the triplet state HB BH (3Σg-) and HF, HCl, HCN or H2C2

inferred← citeshttps://doi.org/10.1016/s0065-3276(06)52006-4openalex-snapshot

Radical Cations of the Nucleic Bases and Radiation Damage to DNA: Ab Initio Study

inferred← citeshttps://doi.org/10.1016/s1574-1400(07)03010-1openalex-snapshot

Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

inferred← citeshttps://doi.org/10.1021/acs.accounts.0c00519openalex-snapshot

N -Arylimide Molecular Balances: A Comprehensive Platform for Studying Aromatic Interactions in Solution

inferred← citeshttps://doi.org/10.1021/acs.cgd.0c00253openalex-snapshot

Relationship between Crystal Structure, Crystal Morphology, and Mechanochromic Luminescence of Triphenylimidazolylbenzothiadiazole Derivatives

inferred← citeshttps://doi.org/10.1021/acs.cgd.5b00852openalex-snapshot

Can Stacking Interactions Exist Beyond the Commonly Accepted Limits?

inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01656openalex-snapshot

Intermolecular Interactions and Energetics in the Crystalline π–π Stacks and Associated Model Dimer Systems of Asymmetric Halogenated Diketopyrrolopyrroles

inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00157openalex-snapshot

Effects of Fluorine Substitution on the Intermolecular Interactions, Energetics, and Packing Behavior of N-Benzyl Substituted Diketopyrrolopyrroles

inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00887openalex-snapshot

Fluorine Directed Two-Dimensional Cruciform π–π Stacking in Diketopyrrolopyrroles

inferred← citeshttps://doi.org/10.1021/acs.cgd.9b00667openalex-snapshot

Crystal Engineering for Intramolecular π–π Stacking: Effect of Sequential Substitution of F on Molecular Geometry in Conformationally Flexible Sulfonamides

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b01340openalex-snapshot

Noncovalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b04211openalex-snapshot

Theory-Driven Insight into the Crystal Packing of Trialkylsilylethynyl Pentacenes

inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00389openalex-snapshot

Bicomponent Supramolecular Architectures at the Vacuum–Solid Interface

inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00446openalex-snapshot

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04576openalex-snapshot

Electronic Desymmetrization of Cu3(μ3-E) Clusters (E = S, Se) Induced by Edge-to-Face π-Stacking Interactions in the Second Coordination Sphere

inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01123openalex-snapshot

Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions

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