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Molecular Electrostatics

https://doi.org/10.1021/cr00036a002
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inferred← citeshttps://doi.org/10.2139/ssrn.4809286openalex-extracted
Oxirene and Thiirene: Molecular Aggregation and Interaction with Water
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199706)18:8<980::aid-jcc2>3.0.co;2-mopenalex-snapshot
Suitability of density functional methods for calculation of electrostatic properties
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980115)19:1<38::aid-jcc3>3.0.co;2-#openalex-snapshot
Quantum mechanical/molecular mechanical self‐consistent Madelung potential method for treatment of polar molecular crystals
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(199810)19:13<1515::aid-jcc8>3.0.co;2-topenalex-snapshot
Development of modified force field for cation-amino acid interactions:Ab initio-derived empirical correction terms with comments on cation-? interactions
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1996)60:5<1081::aid-qua15>3.0.co;2-aopenalex-snapshot
Analysis of electrostatic and hydrophobic complementarities between chymotrypsin and avian ovomucoid third domains using molecular electrostatic potential: Effect of residue replacements
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1997)64:6<669::aid-qua4>3.0.co;2-uopenalex-snapshot
Molecular geometry and symmetry from a differential geometry viewpoint
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)66:2<149::aid-qua6>3.0.co;2-vopenalex-snapshot
Electrostatic potential mapping using hybridization displacement charge: Atomic parameters and transferability of charge and potential
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)69:3<279::aid-qua7>3.0.co;2-sopenalex-snapshot
Quantum fluid density functional theory of time-dependent processes
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1998)70:6<1137::aid-qua3>3.0.co;2-0openalex-snapshot
Molecular surface electrostatic potentials of anticonvulsant drugs
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(1999)75:3<267::aid-qua16>3.0.co;2-nopenalex-snapshot
Conformational dependence of molecular surface electrostatic potentials
inferred← citeshttps://doi.org/10.1002/(sici)1098-1128(199905)19:3<249::aid-med4>3.0.co;2-0openalex-snapshot
Application of neural networks in structure-activity relationships
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199809)1998:9<1971::aid-ejoc1971>3.0.co;2-dopenalex-snapshot
New Synthesis oftrans-Disubstituted Cyclam Macrocycles – Elucidation of the Disubstitution Mechanism on the Basis of X-ray Data and Molecular Modeling
inferred← citeshttps://doi.org/10.1002/(sici)1099-0690(199811)1998:11<2349::aid-ejoc2349>3.0.co;2-0openalex-snapshot
Synthesis of Macropolycyclic Ligands Based on Tetraazacycloalkanes
inferred← citeshttps://doi.org/10.1002/0470845015.cca014openalex-snapshot
Electrostatic Potentials: Chemical Applications
inferred← citeshttps://doi.org/10.1002/0470845015.cea014openalex-snapshot
Electrostatic Catalysis
inferred← citeshttps://doi.org/10.1002/1097-461x(2000)80:6<1216::aid-qua8>3.0.co;2-uopenalex-snapshot
Computed molecular surface electrostatic potentials of the nonionic and zwitterionic forms of glycine, histidine, and tetracycline
inferred← citeshttps://doi.org/10.1002/9780470125915.ch4openalex-snapshot
Toward More Accurate Model Intermolecular Potentials for Organic Molecules
inferred← citeshttps://doi.org/10.1002/9780470682531.pat0453openalex-snapshot
Some Intrinsic Features of Hydroxylamines, Oximes and Hydroxamic Acids: Integration of Theory and Experiment
inferred← citeshttps://doi.org/10.1002/9781118431740.ch9openalex-snapshot
Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications
inferred← citeshttps://doi.org/10.1002/9781118676448.ch03openalex-snapshot
Some Perspectives on Sensitivity to Initiation of Detonation
inferred← citeshttps://doi.org/10.1002/9783527664696.ch8openalex-snapshot
The QTAIM Perspective of Chemical Bonding
inferred← citeshttps://doi.org/10.1002/9783527829941.ch2openalex-snapshot
Basic Functions
inferred← citeshttps://doi.org/10.1002/9783527829941.ch4openalex-snapshot
Basic Principles
inferred← citeshttps://doi.org/10.1002/9783527843435.ch3openalex-snapshot
Chemical Concepts from Conceptual Density Functional Theory
inferred← citeshttps://doi.org/10.1002/adts.202000260openalex-snapshot
Polarization Energies from Efficient Representation of the Linear Density–Density Response Function
inferred← citeshttps://doi.org/10.1002/adts.202300495openalex-snapshot
Probing the Effect of Acceptor Moiety Engineering in Carbazole‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells
inferred← citeshttps://doi.org/10.1002/aic.17730openalex-snapshot
A cobalt‐based metal–organic framework for efficient separation of propene from propane via electrostatic effect
inferred← citeshttps://doi.org/10.1002/ange.200461915openalex-snapshot
Proton Sandwiches: Nonclassical Carbocations with Tetracoordinate Protons
inferred← citeshttps://doi.org/10.1002/ange.201408933openalex-snapshot
Extreme Carbon Dioxide Sorption Hysteresis in Open‐Channel Rigid Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1002/ange.202100584openalex-snapshot
Electrostatically Driven Selective Adsorption of Carbon Dioxide over Acetylene in an Ultramicroporous Material
inferred← citeshttps://doi.org/10.1002/anie.200461915openalex-snapshot
Proton Sandwiches: Nonclassical Carbocations with Tetracoordinate Protons
inferred← citeshttps://doi.org/10.1002/anie.201408933openalex-snapshot
Extreme Carbon Dioxide Sorption Hysteresis in Open‐Channel Rigid Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1002/anie.202100584openalex-snapshot
Electrostatically Driven Selective Adsorption of Carbon Dioxide over Acetylene in an Ultramicroporous Material
inferred← citeshttps://doi.org/10.1002/aoc.4258openalex-snapshot
Nature of MoH···I bonds in Cp2Mo(L)H···I‐C≡C‐R Complexes (L=H, CN, PPh2, C(CH3)3; R=NO2, Cl, Br, H, OH, CH3, NH2)
inferred← citeshttps://doi.org/10.1002/asia.201000650openalex-snapshot
Electron Density of Two Bioactive Oligocyclic Indole and Oxindole Derivatives Obtained from Low‐Order X‐Ray Data and Invariom Application
inferred← citeshttps://doi.org/10.1002/bip.21634openalex-snapshot
Docking on the DNA G‐quadruplex: A molecular electrostatic potential study
inferred← citeshttps://doi.org/10.1002/cbic.202300182openalex-snapshot
Chemical Tools for Studying Phosphohistidine: Generation of Selective τ‐Phosphohistidine and π‐Phosphohistidine Antibodies**
inferred← citeshttps://doi.org/10.1002/chem.201204092openalex-snapshot
Does the Molecular Electrostatic Potential Reflect the Effects of Substituents in Aromatic Systems?
inferred← citeshttps://doi.org/10.1002/chem.201406028openalex-snapshot
Orientational Preference of Long, Multicenter Bonds in Radical Anion Dimers: A Case Study of π‐[TCNB]22− and π‐[TCNP]22−
inferred← citeshttps://doi.org/10.1002/cphc.201600213openalex-snapshot
Molecular Electrostatic Potentials from Invariom Point Charges
inferred← citeshttps://doi.org/10.1002/cphc.201700682openalex-snapshot
Simultaneous Occurrence of Quadruple Lewis Acid–Base Interactions between Selenium Atoms in Selenocarbonyl Dimers
inferred← citeshttps://doi.org/10.1002/cphc.202000321openalex-snapshot
In Silico Design of Cylindrophanes: The Role of Functional Groups in a Fluoride Selective Host
inferred← citeshttps://doi.org/10.1002/cphc.202400450openalex-snapshot
Radial Behavior of Electrostatic Potentials of Atoms and Ions Revisited: Isotropy and Anisotropy
inferred← citeshttps://doi.org/10.1002/ejoc.200500889openalex-snapshot
Calculation of the Ligating Strength of N‐Heterocyclic Germylenes – Extending the π‐Acceptor Range
inferred← citeshttps://doi.org/10.1002/jcc.10055openalex-snapshot
Hydrophobic similarity between molecules: A MST‐based hydrophobic similarity index
inferred← citeshttps://doi.org/10.1002/jcc.10209openalex-snapshot
Electrostatic potentials and covalent radii
inferred← citeshttps://doi.org/10.1002/jcc.1123openalex-snapshot
Intra‐ and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP‐NDDO method
inferred← citeshttps://doi.org/10.1002/jcc.20939openalex-snapshot
Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1002/jcc.21371openalex-snapshot
Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity
inferred← citeshttps://doi.org/10.1002/jcc.21563openalex-snapshot
Atomic forces for geometry‐dependent point multipole and Gaussian multipole models
inferred← citeshttps://doi.org/10.1002/jcc.22962openalex-snapshot
Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene‐containing lithium‐bonded complexes: Ab initio and QTAIM studies
inferred← citeshttps://doi.org/10.1002/jcc.23362openalex-snapshot
A polarizable ellipsoidal force field for halogen bonds
inferred← citeshttps://doi.org/10.1002/jcc.23922openalex-snapshot
The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯oPH3⋯NCX and OPH3⋯NCX⋯NCY (X, YF, Cl, and Br) complexes
inferred← citeshttps://doi.org/10.1002/jcc.24248openalex-snapshot
Moment expansion of the linear density‐density response function
inferred← citeshttps://doi.org/10.1002/jcc.24427openalex-snapshot
Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization
inferred← citeshttps://doi.org/10.1002/jcc.26046openalex-snapshot
Efficient representation of the linear density‐density response function
inferred← citeshttps://doi.org/10.1002/jcc.27227openalex-snapshot
Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology
inferred← citeshttps://doi.org/10.1002/jcc.27373openalex-snapshot
Do electrostatic interactions make a difference in physics‐based AutoDock4 scoring function?
inferred← citeshttps://doi.org/10.1002/jcc.5openalex-snapshot
Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide
inferred← citeshttps://doi.org/10.1002/jcc.70223openalex-snapshot
Electrostatic Potentials at Nuclei for Atoms From Z = 1 to Z = 54 Using the aHGBSP1 ‐5 Basis Set
inferred← citeshttps://doi.org/10.1002/jrs.6847openalex-snapshot
Detection of a Neurotoxin Quinolinic Acid at Ultra‐Trace Amount: SERS and DFT Study
inferred← citeshttps://doi.org/10.1002/minf.201000141openalex-snapshot
General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK‐3 Inhibitors
inferred← citeshttps://doi.org/10.1002/poc.1300openalex-snapshot
Computational characterization of the hydroxylamino (NHOH) group
inferred← citeshttps://doi.org/10.1002/poc.1734openalex-snapshot
Substituent effects on the reduction of 2–alkylcyclohexanones by LiAlH4: an investigation of conformational equilibria and transition states
inferred← citeshttps://doi.org/10.1002/poc.378openalex-snapshot
Novel point charge models: reliable instruments formolecular electrostatic
inferred← citeshttps://doi.org/10.1002/poc.647openalex-snapshot
Prediction of solvent effect on the reaction rate and endo/exo selectivity of a Diels–Alder reaction using molecular surface electrostatic potential
inferred← citeshttps://doi.org/10.1002/poc.652openalex-snapshot
An experimental and theoretical study of the preferred hydrogen bonding site of methyl isothiocyanate
inferred← citeshttps://doi.org/10.1002/qua.10109openalex-snapshot
The complementary roles of molecular surface electrostatic potentials and average local ionization energies with respect to electrophilic processes
inferred← citeshttps://doi.org/10.1002/qua.10524openalex-snapshot
Conformational and electronic study ofN‐phenylalkyl‐3,4‐dichloromaleimides: Ab initio and DFT study
inferred← citeshttps://doi.org/10.1002/qua.1209openalex-snapshot
Electrostatic models of inhibitory activity
inferred← citeshttps://doi.org/10.1002/qua.1215openalex-snapshot
Computational characterization of nucleotide bases: Molecular surface electrostatic potentials and local ionization energies, and local polarization energies
inferred← citeshttps://doi.org/10.1002/qua.1335openalex-snapshot
Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase
inferred← citeshttps://doi.org/10.1002/qua.1706openalex-snapshot
Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems
inferred← citeshttps://doi.org/10.1002/qua.21115openalex-snapshot
Electrostatic potential as a measure of gas phase carbocation stability
inferred← citeshttps://doi.org/10.1002/qua.21173openalex-snapshot
Cascade configuration of logical gates processing information encoded in molecular potentials
inferred← citeshttps://doi.org/10.1002/qua.21352openalex-snapshot
A predicted new type of directional noncovalent interaction
inferred← citeshttps://doi.org/10.1002/qua.21766openalex-snapshot
Electrostatic properties of small molecules by means of atomic multipoles from the quantum theory of atoms in molecules
inferred← citeshttps://doi.org/10.1002/qua.22215openalex-snapshot
Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential
inferred← citeshttps://doi.org/10.1002/qua.22787openalex-snapshot
Directional tendencies of halogen and hydrogen bonds
inferred← citeshttps://doi.org/10.1002/qua.24533openalex-snapshot
Some measures for mediating the strengths of halogen bonds with the B-B bond in diborane(4) as an unconventional halogen acceptor
inferred← citeshttps://doi.org/10.1002/qua.26085openalex-snapshot
Reduced eigensystem representation of the linear density‐density response function
inferred← citeshttps://doi.org/10.1002/qub2.61openalex-snapshot
On electrostatic interactions of adenosine triphosphate–insulin‐degrading enzyme revealed by quantum mechanics/molecular mechanics and molecular dynamics
inferred← citeshttps://doi.org/10.1002/rcm.4764openalex-snapshot
Discrimination between charge‐catalyzed and charge‐independent fragmentation processes of cationized poly( n ‐butyl acrylate)
inferred← citeshttps://doi.org/10.1002/slct.202004032openalex-snapshot
Halogen Bonds Stabilised by an Electronic Exchange Channel
inferred← citeshttps://doi.org/10.1002/slct.202501227openalex-snapshot
Insight into Antiacetylcholinesterase Potential of Modified Chalcones: Synthesis, Characterization, in Vitro, and Computational Investigation
inferred← citeshttps://doi.org/10.1002/slct.202502706openalex-snapshot
Eco‐Friendly Halide Perovskites Cs 3 Ag 2 X 5 (X═Cl, Br, I): DFT Study on Electronic Structure, Optical and Thermodynamic Properties, Elastic Constants, and Toxicity
inferred← citeshttps://doi.org/10.1002/slct.73679openalex-snapshot
Synthesis, Electronic Structure, Drug‐Likeness, Spectral Characteristics, And Anticancer Efficacies of Lawsone–Pyrazine Hybrids
inferred← citeshttps://doi.org/10.1002/slct.74165openalex-snapshot
Computational Evaluation of Prenylated Pterocarpans as Putative BRD4 Ligands: DFT, Antioxidant Thermochemistry, ADMET, Docking, and Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/wcms.19openalex-snapshot
The electrostatic potential: an overview
inferred← citeshttps://doi.org/10.1002/zaac.201200518openalex-snapshot
Can Experimental Electron‐Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low‐Molecular Weight Enzyme Ligands?
inferred← citeshttps://doi.org/10.1007/0-306-46934-0_6openalex-snapshot
Electrostatic Basis of Enzyme Catalysis
inferred← citeshttps://doi.org/10.1007/0-306-46943-x_20openalex-snapshot
Electrostatic potential of a new angiotensin II receptor antagonist from X-ray diffraction and ab initio calculations
inferred← citeshttps://doi.org/10.1007/1-4020-5372-x_13openalex-snapshot
The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects
inferred← citeshttps://doi.org/10.1007/978-0-387-31701-4_1openalex-snapshot
Quantitative Approaches to Solute-Solvent Interactions
inferred← citeshttps://doi.org/10.1007/978-1-4615-4189-9_8openalex-snapshot
The Theory of Electron Density
inferred← citeshttps://doi.org/10.1007/978-3-031-67841-7_7openalex-snapshot
Descriptors from Calculated Stereo-Electronic Properties and Molecular Electrostatic Potentials (MEPs) May Provide a Powerful “Interaction Pharmacophore” for Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-319-29022-5_2openalex-snapshot
On Quantum Chemical Topology
inferred← citeshttps://doi.org/10.1007/978-94-007-0919-5_12openalex-snapshot
Computational Molecular Engineering for Nanodevices and Nanosystems
inferred← citeshttps://doi.org/10.1007/bf02252969openalex-snapshot
Steric vs. electrostatic effects in the nucleophilic addition to a hindered cyclohexanone
inferred← citeshttps://doi.org/10.1007/s00214-004-0620-1openalex-snapshot
Hydrogen bonding motif in 2-hydroxy-1,4-naphthoquinone
inferred← citeshttps://doi.org/10.1007/s00214-004-0621-0openalex-snapshot
Molecular electrostatic potentials and electron densities in azatriprismanes and nitroazatriprismanes
inferred← citeshttps://doi.org/10.1007/s00894-002-0111-zopenalex-snapshot
Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition
inferred← citeshttps://doi.org/10.1007/s00894-004-0202-0openalex-snapshot
Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes
inferred← citeshttps://doi.org/10.1007/s00894-005-0265-6openalex-snapshot
An unusual feature of end-substituted model carbon (6,0) nanotubes
inferred← citeshttps://doi.org/10.1007/s00894-006-0130-2openalex-snapshot
Halogen bonding: the σ-hole
inferred← citeshttps://doi.org/10.1007/s00894-006-0145-8openalex-snapshot
Molecular surface electrostatic potentials and anesthetic activity
inferred← citeshttps://doi.org/10.1007/s00894-006-0150-yopenalex-snapshot
A hydrophobic similarity analysis of solvation effects on nucleic acid bases
inferred← citeshttps://doi.org/10.1007/s00894-009-0558-2openalex-snapshot
Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials
inferred← citeshttps://doi.org/10.1007/s00894-010-0692-xopenalex-snapshot
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
inferred← citeshttps://doi.org/10.1007/s00894-011-1015-6openalex-snapshot
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine
inferred← citeshttps://doi.org/10.1007/s00894-011-1089-1openalex-snapshot
σ-Holes, π-holes and electrostatically-driven interactions
inferred← citeshttps://doi.org/10.1007/s00894-011-1233-yopenalex-snapshot
Influence of point defects on the electronic properties of boron nitride nanosheets
inferred← citeshttps://doi.org/10.1007/s00894-012-1615-9openalex-snapshot
The effect of C-vacancy on hydrogen storage and characterization of H2 modes on Ti functionalized C60 fullerene A first principles study
inferred← citeshttps://doi.org/10.1007/s00894-013-1787-yopenalex-snapshot
A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies
inferred← citeshttps://doi.org/10.1007/s00894-013-1978-6openalex-snapshot
Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study
inferred← citeshttps://doi.org/10.1007/s00894-013-1992-8openalex-snapshot
Discovery of σ-hole interactions involving ylides
inferred← citeshttps://doi.org/10.1007/s00894-014-2282-9openalex-snapshot
Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide
inferred← citeshttps://doi.org/10.1007/s00894-016-2919-yopenalex-snapshot
Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)
inferred← citeshttps://doi.org/10.1007/s00894-016-3169-8openalex-snapshot
The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions
inferred← citeshttps://doi.org/10.1007/s00894-017-3547-xopenalex-snapshot
Anesthetic activity and the electrostatic potential (revisited)
inferred← citeshttps://doi.org/10.1007/s00894-018-3718-4openalex-snapshot
Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical study
inferred← citeshttps://doi.org/10.1007/s00894-019-3937-3openalex-snapshot
Analysis of two novel 1–4 quinolinone structures with bromine and nitrobenzyl ligands
inferred← citeshttps://doi.org/10.1007/s00894-020-04534-xopenalex-snapshot
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding
inferred← citeshttps://doi.org/10.1007/s00894-020-04613-zopenalex-snapshot
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants
inferred← citeshttps://doi.org/10.1007/s00894-021-04945-4openalex-snapshot
Direct orange 26 dye environmental degradation: experimental studies (UV, mass, and thermal) in comparison with computational exploration hydrogen bonding analysis of TD-DFT calculations
inferred← citeshttps://doi.org/10.1007/s00894-023-05629-xopenalex-snapshot
Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition
inferred← citeshttps://doi.org/10.1007/s00894-024-05951-yopenalex-snapshot
Insights on molecular modeling and supramolecular arrangement of bilastine polymorphs
inferred← citeshttps://doi.org/10.1007/s00894-024-06193-8openalex-snapshot
Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene
inferred← citeshttps://doi.org/10.1007/s00894-025-06484-8openalex-snapshot
A theoretical studies on the energetic properties of triazole-benzene and triazole-pyridine derivatives
inferred← citeshttps://doi.org/10.1007/s10847-009-9657-zopenalex-snapshot
Cavity diameter and height of cyclodextrins and cucurbit[n]urils from the molecular electrostatic potential topography
inferred← citeshttps://doi.org/10.1007/s10910-012-0089-4openalex-snapshot
EMP as a similarity measure: a geometric point of view
inferred← citeshttps://doi.org/10.1007/s10910-013-0180-5openalex-snapshot
Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
inferred← citeshttps://doi.org/10.1007/s11051-012-0892-7openalex-snapshot
Magnetic and binding properties of Co-doped single-walled carbon nanotubes: a first principles study
inferred← citeshttps://doi.org/10.1007/s11051-014-2579-8openalex-snapshot
Theoretical characterization of highly efficient porphyrazin dye sensitized solar cells
inferred← citeshttps://doi.org/10.1007/s11082-026-08970-6openalex-snapshot
Structural and electronic features of functionalized boron nitride quantum dots: DFT investigation
inferred← citeshttps://doi.org/10.1007/s11224-009-9550-9openalex-snapshot
The unique role of the nitro group in intramolecular interactions: chloronitromethanes
inferred← citeshttps://doi.org/10.1007/s11224-012-0081-4openalex-snapshot
Prediction and characterization of halogen–hydride interaction in Cu n H n ···ClC2Z and Cu n H···ClC2Z complexes (n = 2–5; Z = H, F, CH3)
inferred← citeshttps://doi.org/10.1007/s11224-012-0191-zopenalex-snapshot
Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: a DFT study
inferred← citeshttps://doi.org/10.1007/s11224-014-0486-3openalex-snapshot
The cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes
inferred← citeshttps://doi.org/10.1007/s11224-015-0680-yopenalex-snapshot
Effects of substituents and charge on the RCHO⋯X–Y {X = Cl, Br, I; Y = –CF3, –CF2H, –CFH2, –CN, –CCH, –CCCN; R = –OH, –OCH3, –NH2, –O−} halogen-bonded complexes
inferred← citeshttps://doi.org/10.1007/s11224-016-0745-6openalex-snapshot
The influence of CH…π interaction on hydrogen bonding ability of –CONH2 functional group of benzamide
inferred← citeshttps://doi.org/10.1007/s11224-024-02369-3openalex-snapshot
Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei
inferred← citeshttps://doi.org/10.1007/s11224-025-02639-8openalex-snapshot
Short halogen-carbon bonds in 1-chloro- and 1-bromo-1-nitro-2,3-difluorocyclopropanes: Synergistic 1,4-intramolecular interactions?
inferred← citeshttps://doi.org/10.1007/s12039-014-0717-6openalex-snapshot
Theoretical study on O⋯Br and O⋯Cl halogen bonds in some small model molecular systems
inferred← citeshttps://doi.org/10.1007/s12210-025-01361-1openalex-snapshot
Supramolecular environment and androgen receptor binding of taraxerol: from molecular structure to potential bioactivity function
inferred← citeshttps://doi.org/10.1007/s12539-009-0043-8openalex-snapshot
Structural basis for the resilience of Darunavir (TMC114) resistance major flap mutations of HIV-1 protease
inferred← citeshttps://doi.org/10.1007/s12539-010-0083-0openalex-snapshot
Estimates of ligand-binding affinities supported by quantum mechanical methods
inferred← citeshttps://doi.org/10.1007/s12596-024-02225-xopenalex-snapshot
Spectroscopic, quantum chemical calculation and NLO properties of 1,4-benzenedimethanol and its water complexes
inferred← citeshttps://doi.org/10.1016/0166-1280(95)04467-1openalex-snapshot
Analysis of electrostatic and hydrophobic complementarities between trypsin and Cucurbita maxima trypsin inhibitor I using molecular electrostatic potential
inferred← citeshttps://doi.org/10.1016/0968-0896(95)00136-5openalex-snapshot
The biological activity of cyclic bis(bibenzyls): a rational approach
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00142-5openalex-snapshot
Molecular Fields to Assess Recognition Forces and Property Spaces
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12659-9openalex-snapshot
Molecular Fields to Assess Recognition Forces and Property Spaces☆
inferred← citeshttps://doi.org/10.1016/b978-0-12-818192-8.00003-2openalex-snapshot
From molecular electrostatic potential surfaces to practical avenues for directed assembly of organic and metal-containing crystalline materials
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00025-8openalex-snapshot
Conceptual Density Functional Theory
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00031-4openalex-snapshot
How to embrace the quantum topological atom
inferred← citeshttps://doi.org/10.1016/bs.aiq.2025.01.006openalex-snapshot
From electron pairs to biomolecules
inferred← citeshttps://doi.org/10.1016/j.apsusc.2016.04.037openalex-snapshot
Density functional investigation of CO and NO adsorption on TM-decorated C60 fullerene
inferred← citeshttps://doi.org/10.1016/j.bioorg.2021.105106openalex-snapshot
Synthesis, spectral characterization, DFT calculations, pharmacological studies, CT-DNA binding and molecular docking of potential N, O-multidentate chelating ligand and its VO(II), Zn(II) and ZrO(II) chelates
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.02.011openalex-snapshot
Synthesis, antimalarial activity, structure–activity relationship analysis of thieno-[3,2-b]benzothiazine S,S-dioxide analogs
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.02.072openalex-snapshot
Structure–antifungal activity relationship of His-Phe-Arg-Trp-Gly-Lys-Pro-Val-NH2 and analogues
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.11.009openalex-snapshot
New small-size peptides possessing antifungal activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.06.080openalex-snapshot
A simple procedure for the derivation of electron density based surfaces of drug-receptor complexes from a combination of X-ray data and theoretical calculations
inferred← citeshttps://doi.org/10.1016/j.bmc.2013.05.067openalex-snapshot
Synthetic studies of centromere-associated protein-E (CENP-E) inhibitors: 1.Exploration of fused bicyclic core scaffolds using electrostatic potential map
inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.07.107openalex-snapshot
Molecular alignment using multipole moments
inferred← citeshttps://doi.org/10.1016/j.carbon.2023.118292openalex-snapshot
Robust electrocatalysts decorated three-dimensional laser-induced graphene for selective alkaline OER and HER
inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.12.009openalex-snapshot
The interaction between chitosan and tannic acid calculated based on the density functional theory
inferred← citeshttps://doi.org/10.1016/j.chemphys.2020.110827openalex-snapshot
Experimental and theoretical spectroscopic analysis, hydrogen bonding, reduced density gradient and antibacterial activity study on 2-Phenyl quinoline alkaloid
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2026.141319openalex-snapshot
Selective separation of galena and sphalerite by flotation using metformin as a collector: Adsorption mechanism and DFT calculation
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.01.019openalex-snapshot
Comparative study of the electrostatic potential of perfect and defective single-walled carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.comptc.2018.10.009openalex-snapshot
Adsorption of CO2 on sodium iodide (NaI)n (n ≤ 10) clusters: A density functional theory investigation
inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113992openalex-snapshot
Chlorine counterion effect into the supramolecular arrangement of phenylephrine solid state
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114110openalex-snapshot
Molecular modeling and solubility of olopatadine hydrochloride polymorphs
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114957openalex-snapshot
A comprehensive molecular description of sertraline hydrochloride: From solid state to electronic structure
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115591openalex-snapshot
Exploring self-aggregation and microhydration in diversified three-membered heterocycles: 2H-Azirine
inferred← citeshttps://doi.org/10.1016/j.cplett.2004.08.103openalex-snapshot
Theoretical investigations of the C–H⋯N interactions and molecular electrostatic potentials: aza derivatives of cubane
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.08.025openalex-snapshot
Substituent effects on the reduction of 2-OMe, 2-SMe and 2-SeMe cyclohexanones by LiAlH4: An investigation of conformational equilibrium and transition states
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137297openalex-snapshot
Combining computational calculations with Raman spectroscopy to identify intermolecular interactions between SCN− and C6F5Br in solution
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.10.025openalex-snapshot
Penetratin analogues acting as antifungal agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112836openalex-snapshot
An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases
inferred← citeshttps://doi.org/10.1016/j.foodchem.2024.139198openalex-snapshot
Highly selective and sensitive immunoassays for flurogestone acetate analysis in goat milk: From rational hapten design and antibody production to assay development
inferred← citeshttps://doi.org/10.1016/j.foodchem.2026.149111openalex-snapshot
Sourness signature during Prunus mume fruit development: Integrative insight from metabolomics, organic acid profiles, E-tongue, and computational binding simulation
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e38541openalex-snapshot
Unveiling the therapeutic potential of Canavalia rosea leaves: Exploring antioxidant, anti-inflammatory, anti-arthritic, and cytotoxic activities through biological and molecular docking evaluation with DFT analysis
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2012.09.166openalex-snapshot
Ab initio characterization of Ti decorated SWCNT for hydrogen storage
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.10.006openalex-snapshot
Softened electrostatic molecular potentials
inferred← citeshttps://doi.org/10.1016/j.jocs.2016.03.010openalex-snapshot
Comparative analysis of electrostatic potential maxima and minima on molecular surfaces, as determined by three methods and a variety of basis sets
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2026.124268openalex-snapshot
Integrated DFT investigation and in silico evaluation of the structural, electronic, anticancer, and nonlinear optical properties of 4-methylsulfonylbenzyl-substituted Ru(II)-N-heterocyclic carbene complexes
inferred← citeshttps://doi.org/10.1016/j.jpcs.2023.111337openalex-snapshot
Fine tuning the optoelectronic properties of Dibenzo[b,d]Furan-Centered linear hole transporting materials for perovskite solar cells
inferred← citeshttps://doi.org/10.1016/j.mee.2005.03.051openalex-snapshot
Effects of different caps on model nanotube surface properties
inferred← citeshttps://doi.org/10.1016/j.molstruc.2007.03.013openalex-snapshot
Modeling of ZnS quantum dots synthesis by DFT techniques
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.12.029openalex-snapshot
Crystal structure, NMR and theoretical investigations on 2-(o-hydroxy-anilino)-1,4-napthoquinone
inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.04.044openalex-snapshot
A natural diterpenoid kamebacetal A with anti-tumor activity: Theoretical and experimental study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.03.007openalex-snapshot
A combined experimental and theoretical study on weisiensin B with cytotoxicity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.02.041openalex-snapshot
DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells
inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.001openalex-snapshot
Hirshfeld surface, crystal structure and spectroscopic characterization of (E)-4-(diethylamino)-2-((4-phenoxyphenylimino)methyl)phenol with DFT studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127482openalex-snapshot
Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.129933openalex-snapshot
Towards significant enhancement of structural and optoelectronic properties of porphyrin palladium(II) complex: A theoretical and experimental analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134736openalex-snapshot
A comparative structural analysis of arylsulfonamide chalcones with potential as a biofuel additive
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138820openalex-snapshot
Optical characteristics of synthetic Cu2+ complex films derived from 4-chloro-N-(3-(hydroxyimino) butan-2-ylidene) benzohydrazide for optoelectronic and photovoltaic applications
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.145644openalex-snapshot
Design, synthesis, DFT, and dual-target antibacterial evaluation of bis-benzimidazole Schiff bases: An integrative experimental and computational study
inferred← citeshttps://doi.org/10.1016/j.mssp.2014.04.001openalex-snapshot
Performance of metalloporphyrin malonic acids as dye sensitizers for use in dye-sensitized solar cells assessed by density functional theory
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