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Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion Energies
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130419openalex-snapshot
Charge assisted assembly of zwitterionic pyridone hydrates
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132783openalex-snapshot
X-ray diffraction and theoretical study of molecular and crystal structure of new crystalline aryl- and alkyl-substituted N-(adamantan-1-yl)amides: Similarities and differences
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134380openalex-snapshot
Quantitative analysis of intermolecular interactions in crystalline substituted triazoles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134674openalex-snapshot
Non-covalent interactions towards 2-(4-(2,2-dicyanovinyl) benzylidene)malononitrile packing polymorphism due to solvent effect. Experimental and theoretical spectroscopy approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134860openalex-snapshot
Involvement of the -C(O)-CH=CH- linker chain in different π interactions in crystalline chalcones, (2E)-phenyl-C(=O)-CH=CH-benzene derivatives. Importance of anti-parallel layered motifs in benzyloxy substituted compounds
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135074openalex-snapshot
Structural and quantitative analysis of intermolecular solid-state interactions in cocrystals obtained from nucleobases and methylxanthines with gallic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136820openalex-snapshot
Structural and computational insights into two trimethylenedipyridine co-crystals: Inputs from X-ray diffraction, Hirshfeld surface, PIXEL, QTAIM and NCI plots
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136957openalex-snapshot
Crystal packing of structurally similarand strong dimeric subunits of isomeric N/ -(1,3- benzothiazol-2-yl)nitrobenzenesulfonylhydrazides, influenced by the position of the nitro group
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139644openalex-snapshot
Evaluation of charge-assisted hydrogen bonds and weak intermolecular interaction in trimethoprim 2-aminobenzoate: A combined crystallographic and theoretical approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139868openalex-snapshot
A Comprehensive Review on Theoretical Screening Methods for Pharmaceutical Cocrystals
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140963openalex-snapshot
Exploring the solid-state structural aspects of a novel hybrid quinoxaline based isoxazole compound: Inputs from experimental and computational studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.141165openalex-snapshot
Weak halogen and hydrogen bonds in three closely related acridine-1,8(2H,5H)‑dione derivatives: Experimental and computational exploration
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142043openalex-snapshot
Physicochemical properties of (Z)-3-(4-((Hydroxymethyl)(methyl)amino)phenyl)-2-(4-halophenyl) acrylonitriles: A comprehensive experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142171openalex-snapshot
Integrated experimental and computational investigations of crystal structure, and photophysical properties of 2,7-dibromo-9-(4-halobenzylidene)-9H-fluorene frameworks
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142840openalex-snapshot
Synthesis, spectral, structural and quantum chemical computational analyses of ethyl 2-((3-cyanopyridin-2-yl)amino)cyclopent-1-ene-1-carboxylate
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143504openalex-snapshot
Weak noncovalent interactions of 2,4-disubstituted pyrimidine-5-carbonitriles: Insights from quantum chemical calculations, molecular docking, and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144073openalex-snapshot
Identification of a new polymorphic form of N-phenyl-2-(pyridin-4-ylcarbonyl)hydrazinecarboxamide: Structural insights by X-ray and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.145484openalex-snapshot
Hydrogen-bonded supramolecular networks in hydrated nicotinoyl-hydrazones-based Derivatives with partial covalent character of O–H···N and O–H···O hydrogen bonds: Insights from X-ray and computational studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146636openalex-snapshot
N-Alkyl isatin crystal packing, interaction energies and In-Silico antiviral profiling: Single-crystal, PIXEL, QTAIM/NCI and docking studies of two 1-alkylindole-2,3-diones
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146760openalex-snapshot
Substituent effects on the structure-optoelectronic properties relationships in diphenyl-1H-imidazolylphenyl derivatives: Experimental and theoretical studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147193openalex-snapshot
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.mseb.2019.04.002openalex-snapshot
Ternary photocatalyst based on conducting polymer doped functionalized multiwall carbon nanotubes decorated with nanorods of metal oxide
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.tca.2019.178411openalex-snapshot
Thermodynamic properties of Nalidixic and Oxolinic acids: Experimental and computational study
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.2c00112openalex-snapshot
Solvatomorphism in Miconazole: The Role of Weak C–H···Cl Hydrogen Bonds and C–Cl···Cl–C Halogen Interactions in Similarities and Differences in the Crystal Packing
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.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.5b00251openalex-snapshot
Computationally Assisted (Solid-State Density Functional Theory) Structural (X-ray) and Vibrational Spectroscopy (FT-IR, FT-RS, TDs-THz) Characterization of the Cardiovascular Drug Lacidipine
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01164openalex-snapshot
q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01638openalex-snapshot
Quantitative Investigation of Polymorphism in 3-(Trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzamide
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01660openalex-snapshot
Predicting the Effect of Solvent on the Crystal Habit of Small Organic Molecules
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.5c01056openalex-snapshot
Crystallochromy and Reversible-Phase Transition in 2,6-Diamino-benzo[1,2-b:4,5-b′]difuran-3,7-diethyl Ester Single Crystals: Experimental and Theoretical Insights
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b00305openalex-snapshot
Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals
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.6b00736openalex-snapshot
It Isn’t, It Is: The C–H···X (X = O, N, F, Cl) Interaction Really Is Significant in Crystal Packing
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.6b01114openalex-snapshot
Structure–Spectra Correlations in Anilate Complexes with Picolines
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01277openalex-snapshot
Three Polymorphic Forms of Ciprofloxacin Maleate: Formation Pathways, Crystal Structures, Calculations, and Thermodynamic Stability Aspects
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.7b00019openalex-snapshot
Weak Interactions Cause Packing Polymorphism in Pharmaceutical Two-Component Crystals. The Case Study of the Salicylamide Cocrystal
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b00868openalex-snapshot
Structural and Energetic Analysis of Molecular Assemblies in a Series of Nicotinamide and Pyrazinamide Cocrystals with Dihydroxybenzoic Acids
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b01087openalex-snapshot
Topology of Ladder Supramolecular Assemblies in Azahetorocyclic Phosphonates: A Structural and Computational Approach
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b01338openalex-snapshot
Reaction of Acetylenedicarboxylic Acid Made Easy: High-Pressure Route for Polymerization
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b01457openalex-snapshot
Detailed Analysis of Packing Efficiency Allows Rationalization of Solvate Formation Propensity for Selected Structurally Similar Organic Molecules
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.cgd.8b01484openalex-snapshot
Partially Covalent Two-Electron/Multicentric Bonding between Semiquinone Radicals
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b00792openalex-snapshot
Statistical Prevalence versus Energetic Contributions of F···F, F···H, and F···C Intermolecular Interactions in 4-Trifluorotoluenesulfonamide Crystals
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01057openalex-snapshot
Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00089openalex-snapshot
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00851openalex-snapshot
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy
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.0c09536openalex-snapshot
Understanding Hygroscopicity of Theophyllineviaa Novel Cocrystal Polymorph: A Charge Density Study
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.jpcb.5b07106openalex-snapshot
Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction
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.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/cg049922uopenalex-snapshot
Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin
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/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/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/cg300978xopenalex-snapshot
Charge Density Analysis and Topological Properties of Hal3-Synthons and Their Comparison with Competing Hydrogen Bonds
inferred← citeshttps://doi.org/10.1021/cg301826sopenalex-snapshot
Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine
inferred← citeshttps://doi.org/10.1021/cg400356sopenalex-snapshot
Polymorphic Diversity: N-Phenylbenzamide as a Possible Polymorphophore
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/cg401474fopenalex-snapshot
Cooperativity and Feedback Mechanisms in the Single-Crystal-to-Single-Crystal Solid-State Diels–Alder Reaction of 9-Methylanthracene with Bis(N-cyclobutylimino)-1,4-dithiin
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/cg5005243openalex-snapshot
Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory
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/cr200217copenalex-snapshot
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
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/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/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/jp0379796openalex-snapshot
Ab InitioQuality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
inferred← citeshttps://doi.org/10.1021/jp0669299openalex-snapshot
Computer Simulations and Analysis of Structural and Energetic Features of Some Crystalline Energetic Materials
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