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Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.200602378openalex-snapshot
On the Polymorphism of Aspirin
inferredcites →https://doi.org/10.1002/anie.200603373openalex-snapshot
On the Polymorphism of Aspirin: Crystalline Aspirin as Intergrowths of Two “Polymorphic” Domains
inferredcites →https://doi.org/10.1002/jcc.20019openalex-snapshot
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
inferredcites →https://doi.org/10.1002/jcc.20120openalex-snapshot
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
inferredcites →https://doi.org/10.1002/jps.20819openalex-snapshot
Understanding the Polymorphism of Aspirin with Electronic Calculations
inferredcites →https://doi.org/10.1007/s11095-006-9006-5openalex-snapshot
Empirically Augmented Density Functional Theory for Predicting Lattice Energies of Aspirin, Acetaminophen Polymorphs, and Ibuprofen Homochiral and Racemic Crystals
inferredcites →https://doi.org/10.1021/cg049922uopenalex-snapshot
Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin
inferredcites →https://doi.org/10.1021/cg800517hopenalex-snapshot
Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil
inferredcites →https://doi.org/10.1021/cg800524dopenalex-snapshot
Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen-Bonded Species
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/cr200093jopenalex-snapshot
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
inferredcites →https://doi.org/10.1021/ct200541hopenalex-snapshot
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
inferredcites →https://doi.org/10.1021/ct900058popenalex-snapshot
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
inferredcites →https://doi.org/10.1021/ct900545vopenalex-snapshot
Spatially Homogeneous QM/MM for Systems of Interacting Molecules with on-the-Fly ab Initio Force-Field Parametrization
inferredcites →https://doi.org/10.1021/ja056455bopenalex-snapshot
The Predictably Elusive Form II of Aspirin
inferredcites →https://doi.org/10.1021/ja073594fopenalex-snapshot
Carbonic Acid: From Polyamorphism to Polymorphism
inferredcites →https://doi.org/10.1021/jp710017yopenalex-snapshot
Solid Phases of Cyclopentane: Combined Experimental and Simulation Study
inferredcites →https://doi.org/10.1021/jp980939vopenalex-snapshot
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
inferredcites →https://doi.org/10.1021/jz100418popenalex-snapshot
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study
inferredcites →https://doi.org/10.1021/jz101383zopenalex-snapshot
Predicting Organic Crystal Lattice Energies with Chemical Accuracy
inferredcites →https://doi.org/10.1023/a:1011052932607openalex-snapshot
Ritonavir: An Extraordinary Example of Conformational Polymorphism
inferredcites →https://doi.org/10.1039/b006604oopenalex-snapshot
The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol
inferredcites →https://doi.org/10.1039/b517914aopenalex-snapshot
Advances in methods and algorithms in a modern quantum chemistry program package
inferredcites →https://doi.org/10.1039/b715018kopenalex-snapshot
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
inferredcites →https://doi.org/10.1039/c0ce00588fopenalex-snapshot
Single crystals of aspirin form II: crystallisation and stability
inferredcites →https://doi.org/10.1039/c2cp23949copenalex-snapshot
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
inferredcites →https://doi.org/10.1039/jr9640006036openalex-snapshot
1163. The crystal and molecular structure of aspirin
inferredcites →https://doi.org/10.1063/1.2234371openalex-snapshot
Dual-basis second-order Møller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
inferredcites →https://doi.org/10.1063/1.2937446openalex-snapshot
Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs
inferredcites →https://doi.org/10.1063/1.3121323openalex-snapshot
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
inferredcites →https://doi.org/10.1063/1.478522openalex-snapshot
Toward reliable density functional methods without adjustable parameters: The PBE0 model
inferredcites →https://doi.org/10.1080/00268970701283781openalex-snapshot
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
inferredcites →https://doi.org/10.1080/01442350601081931openalex-snapshot
Atom–atom potentials from ab initio calculations
inferredcites →https://doi.org/10.1103/physrevlett.102.206411openalex-snapshot
Ab initioCalculation of van der Waals Bonded Molecular Crystals
inferredcites →https://doi.org/10.1103/physrevlett.92.246401openalex-snapshot
Van der Waals Density Functional for General Geometries
inferredcites →https://doi.org/10.1107/s0021889804027074openalex-snapshot
COMPACK : a program for identifying crystal structure similarity using distances
inferredcites →https://doi.org/10.1107/s0021889807067908openalex-snapshot
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures
inferredcites →https://doi.org/10.1107/s0108768110037055openalex-snapshot
Diffuse scattering study of aspirin forms (I) and (II)
inferredcites →https://doi.org/10.1524/zkri.220.5.571.65065openalex-snapshot
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I
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Effects of volumetric expansion in molecular crystals: A quantum mechanical investigation on aspirin and paracetamol most stable polymorphs
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Volumetric influence on the mechanical behavior of organic solids: The case of aspirin and paracetamol addressed via dispersion corrected DFT
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High-pressure polymorphism of acetylsalicylic acid (aspirin): Raman spectroscopy
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Quantum Chemical Modeling of Mechanical Properties of Aspirin Polymorphic Modifications
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Crystal Structure Prediction of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) by a Tailor-Made OPLS-AA Force Field
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Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory
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