On the public citation graph

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method

https://doi.org/10.1021/jp9059467
0 signed · 203 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/cphc.200800718openalex-snapshot
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data
inferredcites →https://doi.org/10.1002/jcc.20078openalex-snapshot
Accurate description of van der Waals complexes by density functional theory including empirical corrections
inferredcites →https://doi.org/10.1002/jcc.20495openalex-snapshot
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
inferredcites →https://doi.org/10.1007/430_004openalex-snapshot
Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules
inferredcites →https://doi.org/10.1016/j.cplett.2004.07.061openalex-snapshot
Improving on the resolution of the identity in linear R12 ab initio theories
inferredcites →https://doi.org/10.1016/j.cplett.2004.09.041openalex-snapshot
Initiation of explicitly correlated Slater-type geminal theory
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)01796-7openalex-snapshot
Intermolecular dispersion energies from time-dependent density functional theory
inferredcites →https://doi.org/10.1021/cr00031a008openalex-snapshot
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
inferredcites →https://doi.org/10.1021/ct050304hopenalex-snapshot
Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn−Sham Description of Monomers
inferredcites →https://doi.org/10.1021/ct6002737openalex-snapshot
Spin-Component Scaling Methods for Weak and Stacking Interactions
inferredcites →https://doi.org/10.1021/ic702459hopenalex-snapshot
Insights into DNA Binding of Ruthenium Arene Complexes: Role of Hydrogen Bonding and π Stacking
inferredcites →https://doi.org/10.1021/ja0633363openalex-snapshot
Interaction Energy Contributions of H-Bonded and Stacked Structures of the AT and GC DNA Base Pairs from the Combined Density Functional Theory and Intermolecular Perturbation Theory Approach
inferredcites →https://doi.org/10.1021/jp0469517openalex-snapshot
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
inferredcites →https://doi.org/10.1021/jp068635topenalex-snapshot
Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems
inferredcites →https://doi.org/10.1021/jp070589popenalex-snapshot
Is Spin-Component Scaled Second-Order Møller−Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?
inferredcites →https://doi.org/10.1021/jp981168yopenalex-snapshot
Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H 2 O) n , n = 2−4
inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
inferredcites →https://doi.org/10.1039/b608623copenalex-snapshot
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
inferredcites →https://doi.org/10.1039/b612585aopenalex-snapshot
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules
inferredcites →https://doi.org/10.1039/b615319bopenalex-snapshot
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
inferredcites →https://doi.org/10.1039/b704725hopenalex-snapshot
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
inferredcites →https://doi.org/10.1039/b707182eopenalex-snapshot
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies
inferredcites →https://doi.org/10.1039/b718494hopenalex-snapshot
Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions
inferredcites →https://doi.org/10.1039/b718691fopenalex-snapshot
Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller–Plesset perturbation theory
inferredcites →https://doi.org/10.1039/b719294kopenalex-snapshot
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
inferredcites →https://doi.org/10.1039/b803508copenalex-snapshot
Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
inferredcites →https://doi.org/10.1039/b804334eopenalex-snapshot
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
inferredcites →https://doi.org/10.1063/1.1461814openalex-snapshot
Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets
inferredcites →https://doi.org/10.1063/1.1569242openalex-snapshot
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
inferredcites →https://doi.org/10.1063/1.1594713openalex-snapshot
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
inferredcites →https://doi.org/10.1063/1.1727605openalex-snapshot
Cusp Conditions for Molecular Wavefunctions
inferredcites →https://doi.org/10.1063/1.1824898openalex-snapshot
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
inferredcites →https://doi.org/10.1063/1.1924593openalex-snapshot
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
inferredcites →https://doi.org/10.1063/1.2135288openalex-snapshot
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
inferredcites →https://doi.org/10.1063/1.2712434openalex-snapshot
General orbital invariant MP2-F12 theory
inferredcites →https://doi.org/10.1063/1.2817618openalex-snapshot
A simple and efficient CCSD(T)-F12 approximation
inferredcites →https://doi.org/10.1063/1.2889388openalex-snapshot
Explicitly correlated RMP2 for high-spin open-shell reference states
inferredcites →https://doi.org/10.1063/1.2982790openalex-snapshot
Calculating interaction energies in transition metal complexes with local electron correlation methods
inferredcites →https://doi.org/10.1063/1.3054300openalex-snapshot
Simplified CCSD(T)-F12 methods: Theory and benchmarks
inferredcites →https://doi.org/10.1063/1.3070236openalex-snapshot
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
inferredcites →https://doi.org/10.1063/1.3079822openalex-snapshot
An efficient algorithm for the density-functional theory treatment of dispersion interactions
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.464195openalex-snapshot
Efficient elimination of basis set superposition errors by the local correlation method: Accurate ab initio studies of the water dimer
inferredcites →https://doi.org/10.1080/00268977000101561openalex-snapshot
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.5281/zenodo.22974111zenodo-depositor-declared
inferred← citeshttps://doi.org/10.1002/cphc.201100826openalex-snapshot
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non‐Covalent Interactions
inferred← citeshttps://doi.org/10.1002/cphc.201200164openalex-snapshot
Intermolecular Interactions in Weak Donor–Acceptor Complexes from Symmetry‐Adapted Perturbation and Coupled‐Cluster Theory: Tetracyanoethylene–Benzene and Tetracyanoethylene–p‐Xylene
inferred← citeshttps://doi.org/10.1002/cphc.201601405openalex-snapshot
Interplay among Electrostatic, Dispersion, and Steric Interactions: Spectroscopy and Quantum Chemical Calculations of π‐Hydrogen Bonded Complexes
inferred← citeshttps://doi.org/10.1002/jcc.23396openalex-snapshot
Long‐range corrected density functionals combined with local response dispersion: A promising method for weak interactions
inferred← citeshttps://doi.org/10.1002/nadc.201068406openalex-snapshot
Theoretische Chemie 2009
inferred← citeshttps://doi.org/10.1002/qua.25380openalex-snapshot
Global X2 A′ potential energy surface of Li2 H and quantum dynamics of H + Li2 (X1 Σg + ) → Li + LiH (X1 Σ+ ) reaction
inferred← citeshttps://doi.org/10.1002/qua.26269openalex-snapshot
Intramolecular proton transfer in the isomerization of hydroxyacetone: Characterization based on reaction force analysis and the bond fragility spectrum
inferred← citeshttps://doi.org/10.1002/qua.26598openalex-snapshot
Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit
inferred← citeshttps://doi.org/10.1002/qua.70105openalex-snapshot
Stability Analysis of Pyridine Complexes with Homo‐ and Heterometallic (Cu, Ag, Au) Dimers: A Perspective From SAPT
inferred← citeshttps://doi.org/10.1002/wcms.1168openalex-snapshot
Wavefunction methods for the accurate characterization of water clusters
inferred← citeshttps://doi.org/10.1002/wcms.1371openalex-snapshot
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
inferred← citeshttps://doi.org/10.1002/wcms.8openalex-snapshot
Noncovalent interactions in biochemistry
inferred← citeshttps://doi.org/10.1002/wcms.84openalex-snapshot
Wavefunction methods for noncovalent interactions
inferred← citeshttps://doi.org/10.1007/128_2013_502openalex-snapshot
Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods
inferred← citeshttps://doi.org/10.1007/978-981-19-4421-5_8openalex-snapshot
Basis Set Convergence and Extrapolation of Connected Triple Excitation Contributions (T) in Computational Thermochemistry: The W4-17 Benchmark with Up to k Functions
inferred← citeshttps://doi.org/10.1007/s00214-010-0818-3openalex-snapshot
Overcoming systematic DFT errors for hydrocarbon reaction energies
inferred← citeshttps://doi.org/10.1007/s00214-010-0846-zopenalex-snapshot
Minimally augmented Karlsruhe basis sets
inferred← citeshttps://doi.org/10.1007/s00214-012-1112-3openalex-snapshot
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory
inferred← citeshttps://doi.org/10.1007/s00214-014-1452-2openalex-snapshot
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods
inferred← citeshttps://doi.org/10.1007/s00214-018-2250-zopenalex-snapshot
Ab initio studies of the van der Waals complex CH4–O2. CH···O and CX···O interactions in halomethane X n CH4−n–O2 complexes (X = F, Cl; n = 1, 2, 3)
inferred← citeshttps://doi.org/10.1007/s00894-015-2589-1openalex-snapshot
Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules
inferred← citeshttps://doi.org/10.1007/s12039-023-02183-0openalex-snapshot
Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules
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/b978-0-12-809835-6.00012-8openalex-snapshot
Noncovalent Interactions in Molecular Crystals
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/j.atmosenv.2016.09.064openalex-snapshot
Hydrogen shift reactions in four methyl-buten-ol (MBO) peroxy radicals and their impact on the atmosphere
inferred← citeshttps://doi.org/10.1016/j.chemphys.2014.05.023openalex-snapshot
Accurate computations of the structures and binding energies of the imidazole ⋯ benzene and pyrrole ⋯ benzene complexes
inferred← citeshttps://doi.org/10.1016/j.chemphys.2017.03.007openalex-snapshot
High-level ab initio studies of the complex formed between CO and O 2
inferred← citeshttps://doi.org/10.1016/j.comptc.2017.05.024openalex-snapshot
The CO 2 -O 2 van der Waals complex
inferred← citeshttps://doi.org/10.1016/j.comptc.2020.112834openalex-snapshot
CH4O2, NH3O2, H2O O2 and HF O2 triplet complexes. Ab initio studies and comparisons. From van der Waals to hydrogen bonding
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.08.073openalex-snapshot
Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.03.005openalex-snapshot
On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108031openalex-snapshot
Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K)
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00507openalex-snapshot
Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00526openalex-snapshot
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00648openalex-snapshot
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00966openalex-snapshot
Random-Phase Approximation in Many-Body Noncovalent Systems: Methane in a Dodecahedral Water Cage
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01158openalex-snapshot
Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00426openalex-snapshot
Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00092openalex-snapshot
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01066openalex-snapshot
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00683openalex-snapshot
Effects of Global and Local Anharmonicities on the Thermodynamic Properties of Sulfuric Acid Monohydrate
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00797openalex-snapshot
Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01046openalex-snapshot
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00476openalex-snapshot
Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00708openalex-snapshot
Modeling σ-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00799openalex-snapshot
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00837openalex-snapshot
Improving the Efficiency of Beyond-RPA Methods within the Dielectric Matrix Formulation: Algorithms and Applications to the A24 and S22 Test Sets
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00548openalex-snapshot
Accurate Noncovalent Interactions via Dispersion-Corrected Second-Order Møller–Plesset Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01098openalex-snapshot
Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00547openalex-snapshot
Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c06852openalex-snapshot
Local Wave Function Embedding: Correlation Regions in PNO-LCCSD(T)-F12 Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b00487openalex-snapshot
Statistical Electronic Structure Calibration Study of the CCSD(T*)-F12b Method for Atomization Energies
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b10266openalex-snapshot
What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02316openalex-snapshot
Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b12787openalex-snapshot
Rapid Hydrogen Shift Reactions in Acyl Peroxy Radicals
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10958openalex-snapshot
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( n –1)d Subvalence Correlation
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05734openalex-snapshot
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b11900openalex-snapshot
Ab Initio Extended Hartree–Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c02620openalex-snapshot
Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12
inferred← citeshttps://doi.org/10.1021/acsomega.2c01888openalex-snapshot
A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers
inferred← citeshttps://doi.org/10.1021/cr1000173openalex-snapshot
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
inferred← citeshttps://doi.org/10.1021/cr200168zopenalex-snapshot
Explicitly Correlated Electrons in Molecules
inferred← citeshttps://doi.org/10.1021/ct100131copenalex-snapshot
Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters
inferred← citeshttps://doi.org/10.1021/ct1001494openalex-snapshot
A System-Dependent Density-Based Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct1002253openalex-snapshot
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
inferred← citeshttps://doi.org/10.1021/ct100337mopenalex-snapshot
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation
inferred← citeshttps://doi.org/10.1021/ct100445sopenalex-snapshot
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods
inferred← citeshttps://doi.org/10.1021/ct1005533openalex-snapshot
Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights
inferred← citeshttps://doi.org/10.1021/ct200292zopenalex-snapshot
Spin-Restriction in Explicitly Correlated Coupled Cluster Theory: The Z-Averaged CCSD(2) R12 Approach
inferred← citeshttps://doi.org/10.1021/ct2002946openalex-snapshot
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
inferred← citeshttps://doi.org/10.1021/ct200523aopenalex-snapshot
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
inferred← citeshttps://doi.org/10.1021/ct200600popenalex-snapshot
Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]
inferred← citeshttps://doi.org/10.1021/ct200686hopenalex-snapshot
Incremental Scheme for Intermolecular Interactions: Benchmarking the Accuracy and the Efficiency
inferred← citeshttps://doi.org/10.1021/ct300215popenalex-snapshot
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers
inferred← citeshttps://doi.org/10.1021/ct300832fopenalex-snapshot
CCSDTQ Optimized Geometry of Water Dimer
inferred← citeshttps://doi.org/10.1021/ct300842dopenalex-snapshot
Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods
inferred← citeshttps://doi.org/10.1021/ct3008809openalex-snapshot
Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study
inferred← citeshttps://doi.org/10.1021/ct400036bopenalex-snapshot
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
inferred← citeshttps://doi.org/10.1021/ct400558wopenalex-snapshot
Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems
inferred← citeshttps://doi.org/10.1021/ct4007212openalex-snapshot
On the Short-Range Behavior of Correlated Pair Functions from the Adiabatic-Connection Fluctuation–Dissipation Theorem of Density-Functional Theory
inferred← citeshttps://doi.org/10.1021/jp1070852openalex-snapshot
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
inferred← citeshttps://doi.org/10.1021/jp302096vopenalex-snapshot
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
inferred← citeshttps://doi.org/10.1021/jp3084259openalex-snapshot
The Use of Explicitly Correlated Methods on XeF6 Predicts a C3v Minimum with a Sterically Active, Free Valence Electron Pair on Xe
inferred← citeshttps://doi.org/10.1021/jp401429uopenalex-snapshot
What Can We Learn about Dispersion from the Conformer Surface of n -Pentane?
inferred← citeshttps://doi.org/10.1021/jp410723vopenalex-snapshot
Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds
inferred← citeshttps://doi.org/10.1021/jp412048wopenalex-snapshot
Highly Correlated Electronic Structure Calculations of the He–C3 van der Waals Complex and Collision-Induced Rotational Transitions of C3
inferred← citeshttps://doi.org/10.1021/jp5108203openalex-snapshot
Reaction between CH3O2 and BrO Radicals: A New Source of Upper Troposphere Lower Stratosphere Hydroxyl Radicals
inferred← citeshttps://doi.org/10.1021/jp5122189openalex-snapshot
Theoretical Study of the Adsorption of Alkylamines in H-Mordenite: The Role of Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/jp512926nopenalex-snapshot
Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes
inferred← citeshttps://doi.org/10.1038/s41597-021-00833-xopenalex-snapshot
Quantum chemical benchmark databases of gold-standard dimer interaction energies
inferred← citeshttps://doi.org/10.1039/c1pc90005fopenalex-snapshot
The calculation of intermolecular interaction energies
inferred← citeshttps://doi.org/10.1039/c2cp40231aopenalex-snapshot
Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
inferred← citeshttps://doi.org/10.1039/c2cp40904fopenalex-snapshot
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
inferred← citeshttps://doi.org/10.1039/c4cp01360copenalex-snapshot
Interaction in the indole⋯imidazole heterodimer: structure, Franck–Condon analysis and energy decomposition
inferred← citeshttps://doi.org/10.1039/c5cp02365copenalex-snapshot
An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen
inferred← citeshttps://doi.org/10.1039/c6cp00688dopenalex-snapshot
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
inferred← citeshttps://doi.org/10.1039/c7cp06417aopenalex-snapshot
Approximate solution of coupled cluster equations: application to the coupled cluster doubles method and non-covalent interacting systems
inferred← citeshttps://doi.org/10.1039/d1cp00357gopenalex-snapshot
Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol −1 accuracy via cost-effective hybrid-post-CBS extrapolation
inferred← citeshttps://doi.org/10.1039/d1cp00538copenalex-snapshot
Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?
inferred← citeshttps://doi.org/10.1039/d4cp04589kopenalex-snapshot
Computer-aided design of triazolo-cages as anion receptors
inferred← citeshttps://doi.org/10.1063/1.3279303openalex-snapshot
Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon
inferred← citeshttps://doi.org/10.1063/1.3378024openalex-snapshot
Basis set consistent revision of the S22 test set of noncovalent interaction energies
inferred← citeshttps://doi.org/10.1063/1.3431616openalex-snapshot
Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
inferred← citeshttps://doi.org/10.1063/1.3503041openalex-snapshot
Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties
inferred← citeshttps://doi.org/10.1063/1.3526956openalex-snapshot
Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method
inferred← citeshttps://doi.org/10.1063/1.3528720openalex-snapshot
Explicitly correlated multireference configuration interaction: MRCI-F12
inferred← citeshttps://doi.org/10.1063/1.3624363openalex-snapshot
Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials
inferred← citeshttps://doi.org/10.1063/1.3647565openalex-snapshot
An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
inferred← citeshttps://doi.org/10.1063/1.3653230openalex-snapshot
Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer
inferred← citeshttps://doi.org/10.1063/1.3659142openalex-snapshot
Basis set convergence of the coupled-cluster correction, $\delta _{\text{MP2}}^{\text{CCSD(T)}}$δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
inferred← citeshttps://doi.org/10.1063/1.3671950openalex-snapshot
Basis set dependence of higher-order correlation effects in π-type interactions
inferred← citeshttps://doi.org/10.1063/1.3696963openalex-snapshot
The orbital-specific-virtual local coupled cluster singles and doubles method
inferred← citeshttps://doi.org/10.1063/1.4704796openalex-snapshot
New accurate reference energies for the G2/97 test set
inferred← citeshttps://doi.org/10.1063/1.4734597openalex-snapshot
On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?
inferred← citeshttps://doi.org/10.1063/1.4800981openalex-snapshot
Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach
inferred← citeshttps://doi.org/10.1063/1.4809981openalex-snapshot
Accelerating MP2C dispersion corrections for dimers and molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4826449openalex-snapshot
Systematic theoretical studies of the interaction of 1,4-diazabicyclo [2.2.2]octane (DABCO) with rare gases
inferred← citeshttps://doi.org/10.1063/1.4866696openalex-snapshot
Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation
inferred← citeshttps://doi.org/10.1063/1.4867135openalex-snapshot
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
inferred← citeshttps://doi.org/10.1063/1.4882900openalex-snapshot
Explicit correlation treatment of the potential energy surface of CO2 dimer
inferred← citeshttps://doi.org/10.1063/1.4890729openalex-snapshot
On the use of explicitly correlated treatment methods for the generation of accurate polyatomic –He/H2 interaction potential energy surfaces: The case of C3–He complex and generalization
inferred← citeshttps://doi.org/10.1063/1.4903765openalex-snapshot
Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches
inferred← citeshttps://doi.org/10.1063/1.4907591openalex-snapshot
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation
inferred← citeshttps://doi.org/10.1063/1.4921623openalex-snapshot
Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas
inferred← citeshttps://doi.org/10.1063/1.4950813openalex-snapshot
Ab initio studies of the Rg–NO+(X1Σ+) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)
inferred← citeshttps://doi.org/10.1063/1.4950846openalex-snapshot
The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies
inferred← citeshttps://doi.org/10.1063/1.4975326openalex-snapshot
Generalized spin-ratio scaled MP2 method for accurate prediction of intermolecular interactions for neutral and ionic species
inferred← citeshttps://doi.org/10.1063/1.5048665openalex-snapshot
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
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/10.1063/1.5116151openalex-snapshot
Platinum, gold, and silver standards of intermolecular interaction energy calculations
inferred← citeshttps://doi.org/10.1063/5.0005081openalex-snapshot
The Molpro quantum chemistry package
inferred← citeshttps://doi.org/10.1063/5.0019392openalex-snapshot
A minimum quantum chemistry CCSD(T)/CBS dataset of dimeric interaction energies for small organic functional groups
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/10.1063/5.0109350openalex-snapshot
Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state
inferred← citeshttps://doi.org/10.1063/5.0324531openalex-snapshot
Revisiting acene dimers: A comprehensive theoretical study of a less explored conformer
inferred← citeshttps://doi.org/10.1071/ch17588openalex-snapshot
The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit*
inferred← citeshttps://doi.org/10.1080/00268971003757977openalex-snapshot
Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations
inferred← citeshttps://doi.org/10.1080/00268976.2010.526641openalex-snapshot
Explicitly correlated coupled cluster methods with pair-specific geminals
inferred← citeshttps://doi.org/10.1080/00268976.2011.624129openalex-snapshot
Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements
inferred← citeshttps://doi.org/10.1080/00268976.2013.805888openalex-snapshot
Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory: comparison with the S22B database
inferred← citeshttps://doi.org/10.1080/00268976.2013.827253openalex-snapshot
Single-determinant-based symmetry-adapted perturbation theory without single-exchange approximation
inferred← citeshttps://doi.org/10.1080/00268976.2014.1001806openalex-snapshot
Basis set limit coupled-cluster studies of hydrogen-bonded systems
inferred← citeshttps://doi.org/10.1080/00268976.2017.1420831openalex-snapshot
High-level ab initio studies of NO(X2Π)–O2(X3Σg −) van der Waals complexes in quartet states
inferred← citeshttps://doi.org/10.1080/00268976.2018.1440018openalex-snapshot
Midbond basis functions for weakly bound complexes
inferred← citeshttps://doi.org/10.1080/00268976.2020.1764644openalex-snapshot
Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes
inferred← citeshttps://doi.org/10.1080/00268976.2022.2109526openalex-snapshot
Pursuing the basis set limit of CCSD(T) non-covalent interaction energies for medium-sized complexes: case study on the S66 compilation
inferred← citeshttps://doi.org/10.1080/00268976.2023.2263593openalex-snapshot
Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
inferred← citeshttps://doi.org/10.1080/00268976.2024.2304103openalex-snapshot
Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach
inferred← citeshttps://doi.org/10.1093/mnras/stae792openalex-snapshot
Collision induced molecular rotation of SiC4–He for astrophysical implications
inferred← citeshttps://doi.org/10.1103/physreva.85.012517openalex-snapshot
Random-phase-approximation correlation method including exchange interactions
inferred← citeshttps://doi.org/10.1103/physrevresearch.5.043083openalex-snapshot
Manifestations of local supersolidity of He4 around a charged molecular impurity
inferred← citeshttps://doi.org/10.1139/cjc-2022-0277openalex-snapshot
Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?
inferred← citeshttps://doi.org/10.1524/zpch.2010.6120openalex-snapshot
Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
inferred← citeshttps://doi.org/10.18419/opus-1273openalex-snapshot
Explicitly correlated quantum chemistry methods for high-spin open-shell molecules
inferred← citeshttps://doi.org/10.3390/molecules28041827openalex-snapshot
Geometric, Electronic, and Optoelectronic Properties of Carbon-Based Polynuclear C3O[C(CN)2]2M3 (where M = Li, Na, and K) Clusters: A DFT Study
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.