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Comparison of Polymorphic Molecular Crystal Structures through Hirshfeld Surface Analysis
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Hirshfeld Surfaces: A New Tool for Visualising and Exploring Molecular Crystals
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The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information
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Experimental and density functional theory (DFT): A dual approach to probe the key properties of creatininium l-tartrate monohydrate single crystal for nonlinear optical applications
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.061openalex-snapshot
Tuning crystal structure and absorption properties of 4-hydroxyisophthalic acid co-crystals using pyrazine derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.09.028openalex-snapshot
The Hirshfeld surface of three new isonicotinylhydrazine co-crystals: Comparison of hydrogen bonds and crystal structures
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.11.019openalex-snapshot
Growth, structure, Hirshfeld surface and spectroscopic properties of 2-amino-4-hydroxy-6-methylpyrimidinium-2,3-pyrazinedicorboxylate single crystal
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.11.098openalex-snapshot
p-halo N4-phenyl substituted thiosemicarbazones: Crystal structure, supramolecular architecture, characterization and bio-assay of their Co(III) and Ni(II) complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.04.011openalex-snapshot
Preparation and characterization of several azoxystrobin channel solvates
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.06.109openalex-snapshot
The structural study, Hirshfeld surface analysis, and DFT calculations of ferrocenyl-hydrazine Schiff base: A novel precursor for the selective preparation of Fe2O3 nanoparticles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127203openalex-snapshot
Vibrational spectra, hydrogen bonding analysis and herbicidal activity study of mefenacet: A DFT approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127213openalex-snapshot
Study on the synthesis, structural, spectroscopic, thermal, DFT and NLO property of ethyl 4-hydroxy-2-Oxo-6-(Thiophen-3-yl)-4-(Trifluoromethyl) hexahydropyrimidine-5-carboxylate (EHTHPC)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127677openalex-snapshot
Spectroscopic, quantum chemical, QTAIM analysis, molecular dynamics simulation, docking studies and solvent effect of pyridin-2-yl oxyacetic acid herbicide and its derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128016openalex-snapshot
Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128154openalex-snapshot
Structural studies of the diuretic compound 4-Chloro Salicylic Acid-5-Sulfonamide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128483openalex-snapshot
Regioselectivity of reduction of nitro groups in 3, 5-dinitrosalicylic acid monohydrate explored by experimental and theoretical charge density analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128863openalex-snapshot
Crystal structure, spectroscopic characterization, mechanical, thermal and theoretical investigations on creatininium benzenesulfonate - A new organic NLO single crystal
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128866openalex-snapshot
Spectroscopic and molecular structure investigation of Propachlor herbicide: A combined experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128905openalex-snapshot
Synthesis, Hirshfeld surface analysis, DFT calculations, photoluminescence, spectroscopic and second order non linear optical studies on ammonium hydrogensquarate squaric acid monohydrate crystal
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129040openalex-snapshot
Investigating structural aspects of Pyridopyrimidinone derivatives, an important precursor in medicinal chemistry
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129626openalex-snapshot
Structure and phase transition in 1-(diaminomethylene)thiouron-1-ium m-nitrobenzoate monohydrate and the structure of its anhydrous deuterated analogue
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.132175openalex-snapshot
Polymorphism and solid state peculiarities in imidazo[1,5-a]pyridine core deriving compounds: An analysis of energetic and structural driving forces
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.132273openalex-snapshot
Spectroscopic and quantum chemical computation on molecular structure, AIM, ELF, RDG, NCI, and NLO activity of 4-VINYL benzoic acid: A DFT approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132829openalex-snapshot
Synthesis, cytotoxic activity, crystal structure, DFT, molecular docking study of some heterocyclic compounds incorporating benzo[f]chromene moieties
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133183openalex-snapshot
The comparison researches of cis/trans-butenedioic acids in regulating solid crystalline forms and improving pharmaceutical properties of antifungal drug econazole
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.133660openalex-snapshot
Molecular structure, vibrational spectroscopy (FT-IR, Raman), solvent effects, molecular docking and DFT studies of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134075openalex-snapshot
Octahedrons of 1,10-phenanthroline and 4′‑chloro-2,2′:6′,2″-terpyridine induced by protonation of nitrogen atoms: Synthesis and analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134782openalex-snapshot
Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135103openalex-snapshot
Synthesis, single crystal X-ray analysis and vibrational spectral studies of 3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5‑dione
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135455openalex-snapshot
The molecular salt of pyrimethamine and fenbufen for enhancing dissolubility via an assisted efficacy-increasing approach of dual-drug salt formation: A combined study including theory analysis and experiment validation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137196openalex-snapshot
Single crystal X-ray, DFT, molecular dynamic simulations, and biological evaluation of 3-OH pyrrolidine derivative VA10 from alkaloid vasicine for BACE1 inhibition
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138052openalex-snapshot
Synthesis, crystal structure, DFT, vibrational properties, Hirshfeld surface and antitumor activity studies of a new compound 2-(2-chloro-6-(m-tolyl)imidazo[1,2-a]pyridin-3-yl)-N,N-diethylacetamide
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140968openalex-snapshot
Investigation on growth, structural, spectral, DFT, MEP computational studies of novel methyl triphenylphosphonium bromide hydrate single crystal for third-order nonlinear optical limiting applications
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.141082openalex-snapshot
Synthesis, biological activity, X-ray crystallographic, molecular docking and molecular dynamics simulation studies of pyrazole-1,3,5-triazine derivatives as potential butyrylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.141811openalex-snapshot
Effects of conformation of excipients succinic acid and maleic acid in molecular salts on in vitro/in vivo properties of marine drug cytarabine
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142191openalex-snapshot
An experimental and theoretical investigation on the structural, spectroscopic (IR and UV–Vis) and static/frequency-dependent nonlinear optical properties for a novel high-spin Mn(II) complex of 3,5-difluoropyridine-2-carboxylic acid
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142581openalex-snapshot
Synthesis, crystal structure, Hirshfeld and docking studies of one-dimensional copper(II) coordination polymer incorporating adeninato, 5-methyluracilato and ammonia ligands
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143688openalex-snapshot
Synthesis, structural characterization, and computational studies of 1-[2-(diphenylphosphanyl)phenyl]-N-(4-methoxyphenyl)methanimine against two protease inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144066openalex-snapshot
Synthesis, structural characterization, and biological evaluation of novel iodophenyl-anthracene Schiff bases: Insights from X-ray crystallography, DFT, antibacterial, and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144130openalex-snapshot
Exploring second-order NLO activity in Imidazolium quinoline-2-carboxylate dihydrate (IQD): Synthesis, crystal engineering, spectral and DFT insights
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144686openalex-snapshot
Conformational insights and photophysical characteristics of CF₃-containing heterocycles
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146144openalex-snapshot
Synthesis, crystal structure, and multi-functional characterization of a binuclear cobalt (II) complex and an organic thiocyanate salt: experimental and theoretical insights into optical, thermal, and biological properties
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147263openalex-snapshot
Structural, spectroscopic, nonlinear optical and computational investigation of the stilbazolium crystal 4-(4-(methoxystyryl)-1-methylpyridinium) 4-chlorobenzenesulfonate (MMCBS)
inferred← citeshttps://doi.org/10.1016/j.optlastec.2019.106043openalex-snapshot
Crystal growth, dielectric studies, charge transfer and ionic hydrogen-bonding interactions of L-arginine hydrobromide monohydrate single crystal: A novel third order nonlinear optical material for optoelectronic applications
inferred← citeshttps://doi.org/10.1016/j.optmat.2018.07.036openalex-snapshot
Theoretical and experimental approach to the investigation of hyperpolarizability and charge transfer characteristics of NLO active 2′,3,4,4′,5-pentamethoxy chalcone with silver atoms adsorbed
inferred← citeshttps://doi.org/10.1016/j.optmat.2020.110493openalex-snapshot
Synthesis, growth and characterization of guanidinium hippurate monohydrate single crystals: A new third order nonlinear optical material
inferred← citeshttps://doi.org/10.1016/j.poly.2015.05.042openalex-snapshot
Mono- and binuclear copper(II) complexes of the bipyridine ligand: Structural, electrochemical and biological studies
inferred← citeshttps://doi.org/10.1016/j.poly.2016.09.056openalex-snapshot
Silver(I) complexes of methyl xanthate against human adenocarcinoma breast cancer cells
inferred← citeshttps://doi.org/10.1016/j.poly.2016.11.008openalex-snapshot
QSAR studies on antimony(III) halide complexes with N-substituted thiourea derivatives
inferred← citeshttps://doi.org/10.1016/j.poly.2017.02.015openalex-snapshot
Decachloro-closo-decaborate anion in copper(II) complexation reactions with N-donor ligands: 35Cl NQR and X-ray studies
inferred← citeshttps://doi.org/10.1016/j.poly.2018.04.022openalex-snapshot
Structural variations in zinc(II) complexes with N,N-di(4-fluorobenzyl)dithiocarbamate and imines: New precursor for zinc sulfide nanoparticles
inferred← citeshttps://doi.org/10.1016/j.rechem.2024.101514openalex-snapshot
Unveiling the therapeutic potential of BAP from crystallographic analysis to protein docking and anticancer assessment in MCF-7 human breast cancer cells
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103714openalex-snapshot
Synthesis, structural elucidation, and in silico studies of Co(III) and Cu(II) complexes containing from 2-aminobenzyl alcohol: comprehensive characterization, DFT, Hirshfeld surface analysis and molecular docking
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103748openalex-snapshot
Synthesis, structural elucidation, and in silico studies of Co(III) and Cu(II) complexes containing from 2-aminobenzyl alcohol: Comprehensive characterization, DFT, Hirshfeld surface analysis and molecular docking
inferred← citeshttps://doi.org/10.1016/j.saa.2026.128377openalex-snapshot
Enhanced NH⋯π and CH⋯π nonclassical hydrogen bonds induce the phase transition of N,N´-diphenyl-1,4-phenylenediamine under high pressure
inferred← citeshttps://doi.org/10.1016/j.ssc.2025.116066openalex-snapshot
Unraveling the nonlinear optical behaviour of guanidinium (lS) – (+) – 10 – camphorsulfonate single crystal
inferred← citeshttps://doi.org/10.1016/j.steroids.2022.109092openalex-snapshot
X-ray structure analysis of the cholesterol 25- and 20-hydroperoxides, the elusive primary sidechain autoxidation products of cholesterol
inferred← citeshttps://doi.org/10.1016/j.xphs.2017.10.001openalex-snapshot
New Polymorph Form of Dexamethasone Acetate
inferred← citeshttps://doi.org/10.1016/j.xphs.2019.08.016openalex-snapshot
Implication of Differential Surface Anisotropy on Biopharmaceutical Performance of Polymorphic Forms of Ambrisentan
inferred← citeshttps://doi.org/10.1017/s0885715614000128openalex-snapshot
C–H···O and C–H··· X ( X = Cl/Br) hydrogen bond tuned supramolecular assembly: a combined X-ray powder diffraction and Hirshfeld surface analysis
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c00118openalex-snapshot
Solid-State Landscape of 4,4′-Azobis(3,5-dimethyl-1H-pyrazole) with the Isolation of Conformer-Dependent Polymorphs
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c00613openalex-snapshot
Response of Hirshfeld Surface to Structural Modifications in Transition-Metal Coordination Compounds
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00556openalex-snapshot
Study on Structure, Stability, and Phase Transformation of Dufulin Polymorphs
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00680openalex-snapshot
Pseudopolymorphism Driven by Stoichiometry and Hydrated/Anhydrous Reagents: The Riveting Case of Methyl Gallate· l -Proline
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00961openalex-snapshot
Hirshfeld Surface Method and Its Application in Energetic Crystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.1c00977openalex-snapshot
MII···Cl Interaction Supported Heterometallic {NiIISnII}{SnIV} and {NiIISnII}{SnII} Complex Salts: Possibility of Ion-Pair-Assisted Tetrel Bonds
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00884openalex-snapshot
ROY: Using the Method of Molecular Voronoi–Dirichlet Polyhedra to Examine the Fine Features of Conformational Polymorphism
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00896openalex-snapshot
Directional Self-Assembly of Ofloxacin and Syringic Acid: The First Salt Cocrystal of Ofloxacin with Phenolic Acid Displays Superior In Vitro/Vivo Biopharmaceutical Property and Enhanced Antibacterial Activity
inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00933openalex-snapshot
Quantification of Crystal Packing Similarity from Spherical Harmonic Transform
inferred← citeshttps://doi.org/10.1021/acs.cgd.3c00259openalex-snapshot
Low and High Z′ Polymorphs of Dibenzyldiphenylsilane: A Hydrocarbon-Patterned Molecular Crystalline System
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b00326openalex-snapshot
Application of the Method of Molecular Voronoi–Dirichlet Polyhedra for Analysis of Noncovalent Interactions in Crystal Structures of Flufenamic Acid—The Current Record-Holder of the Number of Structurally Studied Polymorphs
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b00471openalex-snapshot
Positional Isomerism and Conformational Flexibility Directed Structural Variations in the Molecular Complexes of Dihydroxybenzoic Acids
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b00676openalex-snapshot
Experimental and Theoretical Charge Density Studies of Chalcogen Bonding and Other Intermolecular Contacts in 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline
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.5b01177openalex-snapshot
N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c00038openalex-snapshot
Structural Design and Characterization of NLO Crystals Containing Alkoxy Chalcone Derivatives with High SHG Efficiency
inferred← citeshttps://doi.org/10.1021/acs.cgd.5c00965openalex-snapshot
Structure Characterization and Property Evaluation of a Drug–Drug Cocrystal Involving Temozolomide and Luteolin
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.6c00724openalex-snapshot
Penciclovir-Fumaric Acid (2:1) Cocrystal: Crystal Structure, Hirshfeld Surface Analysis, and Release Behavior
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b00390openalex-snapshot
Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b00015openalex-snapshot
Studies on CL-20/HMX (2:1) Cocrystal: A New Preparation Method and Structural and Thermokinetic Analysis
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.8b01182openalex-snapshot
Metroprolol Fumarate: Crystal Structure from Powder X-ray Diffraction Data and Comparison with the Tartrate and Succinate Salts
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b00790openalex-snapshot
Bromide and Tribromide 4-Cyanobenzene-Ethylenedithio-Tetrathiafulvalene Radical Salts by Chemical and Electrochemical Routes
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.0c03448openalex-snapshot
Comparative Study of Chalcones and Their Potential as Additives for Biofuels
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01208openalex-snapshot
Syntheses, Structures, and Comparisons of Heterometallic Uranyl Iodobenzoates with Monovalent Cations
inferred← citeshttps://doi.org/10.1021/acs.jced.0c00286openalex-snapshot
Effects of Temperature and Solvent Properties on the Liquid–Solid Phase Equilibrium of γ-Pyrazinamide
inferred← citeshttps://doi.org/10.1021/acs.jced.4c00503openalex-snapshot
Unraveling Solid–Liquid Phase Equilibrium Behavior of Prednisolone Form I in 13 Pure Solvents through Synergistic Experimental and Simulation Approaches
inferred← citeshttps://doi.org/10.1021/acs.jced.6c00083openalex-snapshot
Solubility Determination, Thermodynamic Analysis, and Molecular Simulation of Anastrozole (I) in Pure and Binary Solvents
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00997openalex-snapshot
Halogen-Substitution Tuning of Room-Temperature Phosphorescence in Tetraphenylene Derivatives: A Multiscale Theoretical Study from Molecular to Aggregated States
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c04437openalex-snapshot
Combined Experimental and Theoretical Investigations of a Photoswitching Dimorphic Chlorinated Schiff Base
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.3c00230openalex-snapshot
Cocrystallization-Driven Double-Optimized Stratagem toward Directional Self-Assembly for the First Ternary Salt Cocrystal of Cardiotonic Drug Milrinone with Different Phenolic Acids Exhibits Optimal In Vitro/Vivo Biopharmaceutical Peculiarities
inferred← citeshttps://doi.org/10.1021/acs.organomet.3c00274openalex-snapshot
Theoretical Analysis of CuII···Cl Semicoordination Bond in Supramolecular Heterometallic {CuII}{SnIV} Cocrystals
inferred← citeshttps://doi.org/10.1021/acsmaterialslett.4c00665openalex-snapshot
The Dimensionality of Hydrogen Bond Networks Induces Diverse Physical Properties of Peptide Crystals
inferred← citeshttps://doi.org/10.1021/acsomega.0c05557openalex-snapshot
Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration
inferred← citeshttps://doi.org/10.1021/acsomega.1c05241openalex-snapshot
Developing Structural First Principles for Alkylated Triphenylphosphonium-Based Ionic Liquids
inferred← citeshttps://doi.org/10.1021/ar100040ropenalex-snapshot
Polymorphism in Molecular Solids: An Extraordinary System of Red, Orange, and Yellow Crystals
inferred← citeshttps://doi.org/10.1021/cc700107xopenalex-snapshot
Screening for Polymorphs on Polymer Microarrays
inferred← citeshttps://doi.org/10.1021/cg070350yopenalex-snapshot
Disorder Induced Concomitant Polymorphism in 3-Fluoro-N-(3-fluorophenyl)benzamide
inferred← citeshttps://doi.org/10.1021/cg1002435openalex-snapshot
The Brønsted-Lowry Reaction Revisited: Glass-Forming Properties of Salts of 1,5-Dimexylbiguanide
inferred← citeshttps://doi.org/10.1021/cg1003319openalex-snapshot
Solvatomorphism of 2-(4-Fluorophenylamino)-5-(2,4-dihydroxybenzeno)-1,3,4-thiadiazole Chloride
inferred← citeshttps://doi.org/10.1021/cg1007445openalex-snapshot
Charge Densities of Two Polymorphs of Hydrated 1,8-Bis(dimethylamino)naphthalene Hydrochloride—Similarities and Differences
inferred← citeshttps://doi.org/10.1021/cg200291topenalex-snapshot
Electron and Electrostatic Properties of Three Crystal Forms of Piracetam
inferred← citeshttps://doi.org/10.1021/cg201182popenalex-snapshot
Acenes vs N-Heteroacenes: The Effect of N-Substitution on the Structural Features of Crystals of Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/cg301130nopenalex-snapshot
Rubrene Polymorphs and Derivatives: The Effect of Chemical Modification on the Crystal Structure
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