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Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. I. Electrostatic and Polarization Energies in Molecular Crystals

https://doi.org/10.1021/jp0144202
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Hybrid Thiohydantoins packing energetics and antimicrobial profiling: Synthesis, single crystal, PIXEL and QTAIM/NCI studies of two N-arylacetamide-thiophenytoins
inferred← citeshttps://doi.org/10.1016/j.saa.2015.09.002openalex-snapshot
Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid
inferred← citeshttps://doi.org/10.1016/j.saa.2017.05.066openalex-snapshot
A detailed exploration of intermolecular interactions in 4-(4-dimethylaminobenzylideneamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide and related Schiff bases: Crystal structure, spectral studies, DFT methods, Pixel energies and Hirshfeld surface analysis
inferred← citeshttps://doi.org/10.1016/j.seppur.2022.121743openalex-snapshot
HKUST-1 infused woven cotton filter for enhanced adsorptive removal of toluene vapor from gaseous streams
inferred← citeshttps://doi.org/10.1016/j.tetlet.2014.10.142openalex-snapshot
Lattice interactions and aggregation in solution—can the two be related?
inferred← citeshttps://doi.org/10.1016/s0065-3276(05)50011-xopenalex-snapshot
A Non-Iterative Numerical Solver of Poisson and Helmholtz Equations Using High-Order Finite-Element Functions
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c00753openalex-snapshot
On the Influence of Solvent Properties on the Structural Characteristics of Molecular Crystal Polymorphs
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c01097openalex-snapshot
Review of the Intermolecular Interactions in Energetic Molecular Cocrystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c01244openalex-snapshot
Solid-State Conformational Flexibility at Work: Energetic Landscape of a Single Crystal-to-Single Crystal Transformation in a Cyclic Hexapeptoid
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c01583openalex-snapshot
Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00316openalex-snapshot
Hydrogen-Bonding Motifs in Adducts of Allylamine with the 10 Simplest n-Alcohols: Single-Crystal X-ray Diffraction Studies and Computational Analysis
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00881openalex-snapshot
Exploring Polymorphism and Diversity in Intermolecular Interactions in Substituted Crystalline Benzophenones
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c01553openalex-snapshot
Pharmaceutical Cocrystals: A Perspective on Development and Scale-up of Solution Cocrystallization
inferred← citeshttps://doi.org/10.1021/acs.cgd.3c01096openalex-snapshot
Quantitative Investigation into the Role of Intermolecular Interactions in Crystalline Fluorinated Triazoles
inferred← citeshttps://doi.org/10.1021/acs.cgd.4c00523openalex-snapshot
The Behavior of a Fluorenyl-Based Host Compound in Four Organic Alkylnitrile Solvents
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01695openalex-snapshot
Searching New Crystalline Substrates for OMBE: Topological and Energetic Aspects of Cleavable Organic Crystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c00152openalex-snapshot
Understanding the Nature and Energetics of C–H···F Interactions in Crystalline Propamides
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00358openalex-snapshot
Isomeric and Isostructural Oligothienylsilanes–Structurally Similar, Physicochemically Different: The Effect of Interplay between C–H···C(π), S···C(π), and Chalcogen S···S Interactions
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00459openalex-snapshot
Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder, and Stoichiometric 0.8-Hydrate
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00990openalex-snapshot
Knowledge-Based Approaches to H-Bonding Patterns in Heterocycle-1-Carbohydrazoneamides
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01078openalex-snapshot
Why Do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01661openalex-snapshot
Selective Enclathration of Methyl- and Dimethylpiperidines by Fluorenol Hosts
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01670openalex-snapshot
Two Different Emissions of (2Z)-2-(4-Bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile Due to Crystal Habit and Size: Synthesis, Optical, and Supramolecular Characterization
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01894openalex-snapshot
Exploring Solid State Diversity and Solution Characteristics in a Fluorine-Containing Drug Riluzole
inferred← citeshttps://doi.org/10.1021/acs.cgd.6c00242openalex-snapshot
Elucidation of the Role of Structure and Energetics in the Crystal Chemistry of Novel Dihydropyrimidinium-Based Organic salts
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b01375openalex-snapshot
Evaluating the Energetic Driving Force for Cocrystal Formation
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b00077openalex-snapshot
Interplay of Inter- and Intramolecular Interactions in Crystal Structures of 1,3,4-Thiadiazole Resorcinol Derivatives
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b00972openalex-snapshot
A Practical Guide to the Design of Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b01137openalex-snapshot
Role of Side Chains in the Solid State Assembly of Cyclic Peptoids
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b03126openalex-snapshot
Intermolecular Interaction Tuning of Spin-Crossover Iron(III) Complexes with Aromatic Counteranions
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00812openalex-snapshot
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01155openalex-snapshot
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01200openalex-snapshot
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02766openalex-snapshot
Attracting Opposites: Promiscuous Ion−π Binding in the Nucleobases
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05051openalex-snapshot
Polarization of Electron Density Databases of Transferable Multipolar Atoms
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01412openalex-snapshot
QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5b00856openalex-snapshot
Structural Properties, Order–Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms
inferred← citeshttps://doi.org/10.1021/acsomega.0c05793openalex-snapshot
Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acsomega.0c06287openalex-snapshot
Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/acsomega.1c03559openalex-snapshot
Crystallographic and Theoretical Exploration of Weak Hydrogen Bonds in Arylmethyl N′-(adamantan-1-yl)piperidine-1-carbothioimidates and Molecular Docking Analysis
inferred← citeshttps://doi.org/10.1021/acsomega.2c04201openalex-snapshot
Quantitative Analysis the Weak Non-Covalent Interactions of the Polymorphs of Donepezil
inferred← citeshttps://doi.org/10.1021/acsomega.2c04252openalex-snapshot
Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations
inferred← citeshttps://doi.org/10.1021/acsomega.4c02511openalex-snapshot
An Energetic and Topological Approach to Understanding the Interplay of Noncovalent Interactions in a Series of Crystalline Spiropyrrolizine Compounds
inferred← citeshttps://doi.org/10.1021/cg050098zopenalex-snapshot
Toward a Quantitative Description of Crystal Packing in Terms of Molecular Pairs: Application to the Hexamorphic Crystal System, 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
inferred← citeshttps://doi.org/10.1021/cg060773kopenalex-snapshot
Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis
inferred← citeshttps://doi.org/10.1021/cg1010049openalex-snapshot
Experimental and Predicted Crystal Energy Landscapes of Chlorothiazide
inferred← citeshttps://doi.org/10.1021/cg101733uopenalex-snapshot
Polymorphs of N-[2-(Hydroxymethyl)phenyl]benzamide: Structural Characterization and Analysis of Molecule···Molecule Interactions by Means of Atom−Atom Potentials and DFT
inferred← citeshttps://doi.org/10.1021/cg200032eopenalex-snapshot
Polymorphism of a Model Arylboronic Azaester: Combined Experimental and Computational Studies
inferred← citeshttps://doi.org/10.1021/cg200855popenalex-snapshot
Predictive Modeling of Supersaturation-Dependent Crystal Shapes
inferred← citeshttps://doi.org/10.1021/cg3004382openalex-snapshot
Adducts of TCNQ with Neutral Nitrogen Bases. Their Rationalization in Terms of Intermolecular Charge-Transfer (CT) or Electron Donor–Acceptor (EDA) Interactions
inferred← citeshttps://doi.org/10.1021/cg3005272openalex-snapshot
Structural and Energetic Landscape of Fluorinated 1,4-Phenylenediboronic Acids
inferred← citeshttps://doi.org/10.1021/cg301826sopenalex-snapshot
Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
inferred← citeshttps://doi.org/10.1021/cg4009015openalex-snapshot
Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate
inferred← citeshttps://doi.org/10.1021/cg401573dopenalex-snapshot
Understanding of the Weak Intermolecular Interactions Involving Halogens in SubstitutedN-Benzylideneanilines: Insights from Structural and Computational Perspectives
inferred← citeshttps://doi.org/10.1021/cg500185hopenalex-snapshot
Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape
inferred← citeshttps://doi.org/10.1021/cg500376zopenalex-snapshot
Combined Experimental and Computational Studies of Pyrazinamide and Nicotinamide in the Context of Crystal Engineering and Thermodynamics
inferred← citeshttps://doi.org/10.1021/cg500589fopenalex-snapshot
Experimental X-ray Diffraction Study of Stacking Interaction in Crystals of Two Furazan[3,4-b]pyrazines
inferred← citeshttps://doi.org/10.1021/cg501159copenalex-snapshot
Creatine: Polymorphs Predicted and Found
inferred← citeshttps://doi.org/10.1021/ci034274sopenalex-snapshot
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study
inferred← citeshttps://doi.org/10.1021/cr300461dopenalex-snapshot
Classical Electrostatics for Biomolecular Simulations
inferred← citeshttps://doi.org/10.1021/ct050091wopenalex-snapshot
Quantitative Ranking of Crystal Packing Modes by Systematic Calculations on Potential Energies and Vibrational Amplitudes of Molecular Dimers
inferred← citeshttps://doi.org/10.1021/ct0502357openalex-snapshot
Quantum Mechanical Calculations for Benzene Dimer Energies: Present Problems and Future Challenges
inferred← citeshttps://doi.org/10.1021/ct300630uopenalex-snapshot
Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field
inferred← citeshttps://doi.org/10.1021/ct4011129openalex-snapshot
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers
inferred← citeshttps://doi.org/10.1021/ct500050popenalex-snapshot
GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/ct600111sopenalex-snapshot
Energy Minimization of Crystal Structures Containing Flexible Molecules
inferred← citeshttps://doi.org/10.1021/ct700270dopenalex-snapshot
Is the Induction Energy Important for Modeling Organic Crystals?
inferred← citeshttps://doi.org/10.1021/ct9004189openalex-snapshot
Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions
inferred← citeshttps://doi.org/10.1021/ic400729topenalex-snapshot
Heteroleptic (2-Fluoro-3-pyridyl)arylborinic 8-Oxyquinolinates for the Potential Application in Organic Light-Emitting Devices
inferred← citeshttps://doi.org/10.1021/ja506149copenalex-snapshot
Ionic and Covalent Stabilization of Intermediates and Transition States in Catalysis by Solid Acids
inferred← citeshttps://doi.org/10.1021/ja8010868openalex-snapshot
Noncovalent Interactions under Extreme Conditions: High-Pressure and Low-Temperature Diffraction Studies of the Isostructural Metal−Organic Networks (4-Chloropyridinium)2[CoX4] (X = Cl, Br)
inferred← citeshttps://doi.org/10.1021/jp0263166openalex-snapshot
Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach
inferred← citeshttps://doi.org/10.1021/jp031111yopenalex-snapshot
Molecular Mechanics (MM4) Calculations on [3.3]- and [4.4]Orthoparacyclophanes
inferred← citeshttps://doi.org/10.1021/jp0379796openalex-snapshot
Ab InitioQuality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
inferred← citeshttps://doi.org/10.1021/jp053263uopenalex-snapshot
Parametrization of Semiempirical Models against ab Initio Crystal Data: Evaluation of Lattice Energies of Nitrate Salts
inferred← citeshttps://doi.org/10.1021/jp053642nopenalex-snapshot
The Relations of Bond Length and Force Constant with the Potential Acting on an Electron in a Molecule
inferred← citeshttps://doi.org/10.1021/jp0669299openalex-snapshot
Computer Simulations and Analysis of Structural and Energetic Features of Some Crystalline Energetic Materials
inferred← citeshttps://doi.org/10.1021/jp202917zopenalex-snapshot
Tuning the Interaction Energy of Hydrogen Bonds: The Effect of the Substituent
inferred← citeshttps://doi.org/10.1021/jp203132kopenalex-snapshot
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations
inferred← citeshttps://doi.org/10.1021/jz502271copenalex-snapshot
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
inferred← citeshttps://doi.org/10.1039/9781849733502-00044openalex-snapshot
Polymorph Prediction of Small Organic Molecules, Co-crystals and Salts
inferred← citeshttps://doi.org/10.1039/b304667mopenalex-snapshot
Inorganic intermolecular motifs, and their energiesThis article is based (partly) on a presentation which will be made at the European Research Conference (EURESCO) on "Molecular Crystal Engineering - EuroConference on Design and Preparation of Molecular Materials" (Acquafredda di Maratea, Italy,…
inferred← citeshttps://doi.org/10.1039/b406598kopenalex-snapshot
Quantifying intermolecular interactions and their use in computational crystal structure prediction
inferred← citeshttps://doi.org/10.1039/b700475copenalex-snapshot
Alloxan: Is it really a problem structure?
inferred← citeshttps://doi.org/10.1039/b715227bopenalex-snapshot
Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals
inferred← citeshttps://doi.org/10.1039/b801571fopenalex-snapshot
A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations
inferred← citeshttps://doi.org/10.1039/b810027fopenalex-snapshot
A structural and spectroscopic investigation of the hydrochlorination of 4-benzylaniline: the interaction of anhydrous hydrogen chloride with chlorobenzene
inferred← citeshttps://doi.org/10.1039/b810746gopenalex-snapshot
High-pressure polymorphism in L-serine monohydrate: identification of driving forces in high pressure phase transitions and possible implications for pressure-induced protein denaturation
inferred← citeshttps://doi.org/10.1039/b822963popenalex-snapshot
How molecules stick together in organic crystals: weak intermolecular interactions
inferred← citeshttps://doi.org/10.1039/c0nj00982bopenalex-snapshot
Efficient computer modeling of organic materials. The atom–atom, Coulomb–London–Pauli (AA-CLP) model for intermolecular electrostatic-polarization, dispersion and repulsion energies
inferred← citeshttps://doi.org/10.1039/c1sc00430aopenalex-snapshot
Interaction anisotropy and shear instability of aspirin polymorphs established by nanoindentation
inferred← citeshttps://doi.org/10.1039/c2ce06241kopenalex-snapshot
Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids
inferred← citeshttps://doi.org/10.1039/c2cp41395gopenalex-snapshot
Revealing non-covalent interactions in solids: NCI plots revisited
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