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Low-Cost Quantum Chemical Methods for Noncovalent Interactions
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19990430)20:6<563::aid-jcc1>3.0.co;2-2openalex-snapshot
Consistent modifications of SINDO1: I. Approximations and parameters
inferredcites →https://doi.org/10.1002/1096-987x(200008)21:11<974::aid-jcc7>3.0.co;2-xopenalex-snapshot
MSINDO parameterization for third-row main group elements
inferredcites →https://doi.org/10.1002/1096-987x(20010115)22:1<89::aid-jcc9>3.0.co;2-7openalex-snapshot
Development of the cyclic cluster approach for ionic systems
inferredcites →https://doi.org/10.1002/chem.201200497openalex-snapshot
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
inferredcites →https://doi.org/10.1002/jcc.21759openalex-snapshot
Effect of the damping function in dispersion corrected density functional theory
inferredcites →https://doi.org/10.1002/jcc.23317openalex-snapshot
Corrected small basis set Hartree‐Fock method for large systems
inferredcites →https://doi.org/10.1002/jcc.540100208openalex-snapshot
Optimization of parameters for semiempirical methods I. Method
inferredcites →https://doi.org/10.1002/jcc.540161102openalex-snapshot
Density functional theory and molecular clusters
inferredcites →https://doi.org/10.1002/qua.24635openalex-snapshot
Beyond pairwise additivity in London dispersion interactions
inferredcites →https://doi.org/10.1002/qua.24658openalex-snapshot
C RYSTAL14 : A program for theab initioinvestigation of crystalline solids
inferredcites →https://doi.org/10.1002/wcms.1094openalex-snapshot
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inferredcites →https://doi.org/10.1002/wcms.1156openalex-snapshot
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inferredcites →https://doi.org/10.1002/wcms.1161openalex-snapshot
Semiempirical quantum–chemical methods
inferredcites →https://doi.org/10.1002/wcms.1164openalex-snapshot
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inferredcites →https://doi.org/10.1002/wcms.30openalex-snapshot
Density functional theory with London dispersion corrections
inferredcites →https://doi.org/10.1002/wcms.84openalex-snapshot
Wavefunction methods for noncovalent interactions
inferredcites →https://doi.org/10.1007/128_2013_488openalex-snapshot
Dispersion Corrected Hartree–Fock and Density Functional Theory for Organic Crystal Structure Prediction
inferredcites →https://doi.org/10.1007/128_2013_502openalex-snapshot
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inferredcites →https://doi.org/10.1007/bf00528484openalex-snapshot
An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines
inferredcites →https://doi.org/10.1007/bf01114537openalex-snapshot
Energy-adjustedab initio pseudopotentials for the second and third row transition elements
inferredcites →https://doi.org/10.1007/s00214-003-0454-2openalex-snapshot
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inferredcites →https://doi.org/10.1007/s00214-004-0610-3openalex-snapshot
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inferredcites →https://doi.org/10.1007/s00214-005-0066-0openalex-snapshot
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inferredcites →https://doi.org/10.1007/s002149900083openalex-snapshot
Orthogonalization corrections for semiempirical methods
inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1007/s00894-012-1667-xopenalex-snapshot
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inferredcites →https://doi.org/10.1007/s00894-014-2331-4openalex-snapshot
EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations
inferredcites →https://doi.org/10.1016/0009-2614(94)01027-7openalex-snapshot
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inferredcites →https://doi.org/10.1016/0009-2614(94)01402-hopenalex-snapshot
A density-functional study of van der Waals forces: rare gas diatomics
inferredcites →https://doi.org/10.1016/c2013-0-02436-xopenalex-snapshot
Theory of Intermolecular Forces
inferredcites →https://doi.org/10.1016/j.cplett.2013.02.069openalex-snapshot
On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions
inferredcites →https://doi.org/10.1016/s0166-1280(96)04872-5openalex-snapshot
The origin of the problems with the PM3 core repulsion function
inferredcites →https://doi.org/10.1016/s0166-1280(97)00029-8openalex-snapshot
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inferredcites →https://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
inferredcites →https://doi.org/10.1021/ct100408bopenalex-snapshot
Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields
inferredcites →https://doi.org/10.1021/ct2002946openalex-snapshot
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
inferredcites →https://doi.org/10.1021/ct200751eopenalex-snapshot
Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
inferredcites →https://doi.org/10.1021/ct300647kopenalex-snapshot
Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
inferredcites →https://doi.org/10.1021/ct300849wopenalex-snapshot
Parametrization and Benchmark of DFTB3 for Organic Molecules
inferredcites →https://doi.org/10.1021/ct301064topenalex-snapshot
Halogen Bonds: Benchmarks and Theoretical Analysis
inferredcites →https://doi.org/10.1021/ct400036bopenalex-snapshot
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
inferredcites →https://doi.org/10.1021/ct401111copenalex-snapshot
Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
inferredcites →https://doi.org/10.1021/ct500573fopenalex-snapshot
A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations
inferredcites →https://doi.org/10.1021/ct800549fopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00457a005openalex-snapshot
Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen
inferredcites →https://doi.org/10.1021/jm048973nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp070186popenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp071338jopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp406658yopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp411671aopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp501237copenalex-snapshot
DFT-D3 Study of Some Molecular Crystals
inferredcites →https://doi.org/10.1021/jz402663kopenalex-snapshot
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
inferredcites →https://doi.org/10.1021/jz500755uopenalex-snapshot
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
inferredcites →https://doi.org/10.1039/b600027dopenalex-snapshot
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inferredcites →https://doi.org/10.1039/c3cp52293hopenalex-snapshot
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
inferredcites →https://doi.org/10.1039/c3cs60279fopenalex-snapshot
Predicting crystal structures of organic compounds
inferredcites →https://doi.org/10.1063/1.1329889openalex-snapshot
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
inferredcites →https://doi.org/10.1063/1.1701475openalex-snapshot
Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures
inferredcites →https://doi.org/10.1063/1.1884601openalex-snapshot
Exchange-hole dipole moment and the dispersion interaction
inferredcites →https://doi.org/10.1063/1.2065267openalex-snapshot
A density-functional model of the dispersion interaction
inferredcites →https://doi.org/10.1063/1.2190220openalex-snapshot
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1063/1.3521275openalex-snapshot
Nonlocal van der Waals density functional: The simpler the better
inferredcites →https://doi.org/10.1063/1.3545971openalex-snapshot
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
inferredcites →https://doi.org/10.1063/1.3700154openalex-snapshot
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
inferredcites →https://doi.org/10.1063/1.4738961openalex-snapshot
A benchmark for non-covalent interactions in solids
inferredcites →https://doi.org/10.1063/1.4812819openalex-snapshot
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
inferredcites →https://doi.org/10.1063/1.4821834openalex-snapshot
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
inferredcites →https://doi.org/10.1063/1.4869686openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268978800101811openalex-snapshot
Pseudopotentials for main group elements (IIIa through VIIa)
inferredcites →https://doi.org/10.1088/0953-8984/26/21/213202openalex-snapshot
Many-body van der Waals interactions in molecules and condensed matter
inferredcites →https://doi.org/10.1093/oso/9780198558842.001.0001openalex-snapshot
The Theory of Intermolecular Forces
inferredcites →https://doi.org/10.1103/physrev.73.360openalex-snapshot
The Influence of Retardation on the London-van der Waals Forces
inferredcites →https://doi.org/10.1103/physrevb.58.7260openalex-snapshot
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
inferredcites →https://doi.org/10.1103/physrevlett.102.073005openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.108.236402openalex-snapshot
Accurate and Efficient Method for Many-Body van der Waals Interactions
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1146/annurev.biophys.30.1.211openalex-snapshot
Biomolecular Simulations: Recent Developments in Force Fields, Simulations of Enzyme Catalysis, Protein-Ligand, Protein-Protein, and Protein-Nucleic Acid Noncovalent Interactions
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inferred← citeshttps://doi.org/10.1002/ange.201607360openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201607360openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.201601833openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202302112openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202400466openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202400537openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cphc.202400712openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.23867openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.24725openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.25161openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.26814openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.70434openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/open.201500192openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25799openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.27183openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.73921openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-020-02644-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00396-015-3630-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-017-0976-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11224-026-02825-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00007-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.mie.2018.05.005openalex-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.cplett.2017.01.070openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.csbj.2015.02.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.microc.2025.113876openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tet.2015.05.097openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.xphs.2018.11.047openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.biomac.5b01653openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00846openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00507openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00577openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00656openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00757openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01987openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00401openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00151openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01128openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01293openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00044openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00515openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00600openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00304openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00685openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01021openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00964openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01158openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01179openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05072openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp510288kopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jz5024256openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/s41570-016-0004openalex-snapshot
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inferred← citeshttps://doi.org/10.1038/sdata.2018.310openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4916070openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4927476openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4929335openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4947236openalex-snapshot
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inferred← citeshttps://doi.org/10.1063/1.4959605openalex-snapshot
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
inferred← citeshttps://doi.org/10.1063/1.4977039openalex-snapshot
Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator
inferred← citeshttps://doi.org/10.1063/1.4985605openalex-snapshot
Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods
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/10.1063/1.5099694openalex-snapshot
Correcting long-range electrostatics in DFTB
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/10.1063/5.0140668openalex-snapshot
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
inferred← citeshttps://doi.org/10.1063/5.0141872openalex-snapshot
Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods
inferred← citeshttps://doi.org/10.1063/5.0242359openalex-snapshot
Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
inferred← citeshttps://doi.org/10.1071/ch16165openalex-snapshot
Computational Studies on the Encapsulation of 1,4-Dihydropyridine Derivatives into CNT(10,10)
inferred← citeshttps://doi.org/10.1088/2516-1075/ac22b8openalex-snapshot
Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions
inferred← citeshttps://doi.org/10.1088/2516-1075/acdf33openalex-snapshot
Multistate multiscale docking study of the hydrolysis of toxic nerve agents by phosphotriesterase
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/10.1107/s2052520616007885openalex-snapshot
Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods
inferred← citeshttps://doi.org/10.1261/rna.079506.122openalex-snapshot
Structural and dynamic effects of pseudouridine modifications on noncanonical interactions in RNA
inferred← citeshttps://doi.org/10.12691/ajmo-4-3-2openalex-snapshot
Docking and Ligand Binding Affinity: Uses and Pitfalls
inferred← citeshttps://doi.org/10.1371/journal.pone.0216116openalex-snapshot
In silico identification of genetic mutations conferring resistance to acetohydroxyacid synthase inhibitors: A case study of Kochia scoparia
inferred← citeshttps://doi.org/10.21203/rs.3.rs-10970903/v1openalex-snapshot
Determination of Intermolecular Potential Parameters: Theory and Applications
inferred← citeshttps://doi.org/10.26434/chemrxiv.14242082openalex-snapshot
Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)
inferred← citeshttps://doi.org/10.26434/chemrxiv.14242082.v1openalex-snapshot
Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)
inferred← citeshttps://doi.org/10.3390/molecules27051678openalex-snapshot
The PM6-FGC Method: Improved Corrections for Amines and Amides
inferred← citeshttps://doi.org/10.47328/ufvbbt.2022.588openalex-snapshot
Identificação de novas moléculas orgânicas pelo uso combinado de experimentos de RMN e cálculos computacionais de DFT
inferred← citeshttps://doi.org/10.52590/m3.p706.a30002676openalex-snapshot
ULYSSES: Química Semi-Empírica para Macrossistemas
inferred← citeshttps://doi.org/10.70675/a996b680z03d4z4794z8495zc0d7f055f272openalex-snapshot
Computational approaches to molecular recognition : from host-guest to protein-ligand binding
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