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Variational Principles for Describing Chemical Reactions. Reactivity Indices Based on the External Potential
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19990115)20:1<129::aid-jcc13>3.0.co;2-aopenalex-snapshot
Chemical reactivity indexes in density functional theory
inferredcites →https://doi.org/10.1002/(sici)1097-461x(2000)76:2<252::aid-qua14>3.0.co;2-popenalex-snapshot
Integral constraint on the density functional for nonadditive kinetic energy in Kohn-Sham theory for subsystems
inferredcites →https://doi.org/10.1007/978-3-642-57809-0_3openalex-snapshot
Density Functional Theory
inferredcites →https://doi.org/10.1007/978-3-662-10421-7_59openalex-snapshot
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inferredcites →https://doi.org/10.1007/s002149900093openalex-snapshot
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inferredcites →https://doi.org/10.1016/0009-2614(95)00280-hopenalex-snapshot
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inferredcites →https://doi.org/10.1016/0020-1693(95)04648-8openalex-snapshot
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inferredcites →https://doi.org/10.1016/0301-0104(95)00276-6openalex-snapshot
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inferredcites →https://doi.org/10.1016/0306-4549(89)90016-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0097-8485(99)00070-4openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1380-7323(96)x8001-4openalex-snapshot
Molecular Electrostatic Potentials - Concepts and Applications
inferredcites →https://doi.org/10.1021/ar00029a004openalex-snapshot
The principle of maximum hardness
inferredcites →https://doi.org/10.1021/ar00029a005openalex-snapshot
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inferredcites →https://doi.org/10.1021/ed064p561openalex-snapshot
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inferredcites →https://doi.org/10.1021/ed076p267openalex-snapshot
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inferredcites →https://doi.org/10.1021/j100024a020openalex-snapshot
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inferredcites →https://doi.org/10.1021/j150660a046openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00099a055openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00171a007openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00326a036openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00364a005openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00808a004openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja9924039openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp000372uopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp961096fopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp982734sopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp983122aopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp983821nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp984187gopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp991214+openalex-snapshot
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inferredcites →https://doi.org/10.1021/jp9918656openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.460205openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.470238openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.479924openalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.82.20.6723openalex-snapshot
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inferredcites →https://doi.org/10.1080/00268979709482105openalex-snapshot
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inferredcites →https://doi.org/10.1080/002689797170086openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrev.140.a1133openalex-snapshot
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inferredcites →https://doi.org/10.1103/physreva.51.170openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.83.5459openalex-snapshot
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inferredcites →https://doi.org/10.62906/bs.book.181openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20027openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/jcc.20866openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.theochem.2008.11.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.2c00318openalex-snapshot
Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide
inferred← citeshttps://doi.org/10.1021/acsomega.3c10083openalex-snapshot
Molecular Structure, Antioxidant Potential, and Pharmacokinetic Properties of Plant Flavonoid Blumeatin and Investigating Its Inhibition Mechanism on Xanthine Oxidase for Hyperuricemia by Molecular Modeling
inferred← citeshttps://doi.org/10.1021/acsomega.7b02069openalex-snapshot
Influence of Different Zeolite Frameworks on the Geometry of Platinum(II)tetraammine Complex
inferred← citeshttps://doi.org/10.1021/cr078014bopenalex-snapshot
Update 1 of: Electrophilicity Index
inferred← citeshttps://doi.org/10.1021/cr100149popenalex-snapshot
Update 2 of: Electrophilicity Index
inferred← citeshttps://doi.org/10.1021/cr990029popenalex-snapshot
Conceptual Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct1004577openalex-snapshot
Computing Second-Order Functional Derivatives with Respect to the External Potential
inferred← citeshttps://doi.org/10.1021/ct300861ropenalex-snapshot
Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms
inferred← citeshttps://doi.org/10.1021/ct400706gopenalex-snapshot
Exploring Chemical Space with the Alchemical Derivatives
inferred← citeshttps://doi.org/10.1021/ct600164jopenalex-snapshot
Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator
inferred← citeshttps://doi.org/10.1021/ct9000119openalex-snapshot
Density Functional Partition Theory with Fractional Occupations
inferred← citeshttps://doi.org/10.1021/ja029298eopenalex-snapshot
Absolute Rate Calculations for Atom Abstractions by Radicals: Energetic, Structural and Electronic Factors
inferred← citeshttps://doi.org/10.1021/jacs.0c02390openalex-snapshot
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
inferred← citeshttps://doi.org/10.1021/jacsau.2c00085openalex-snapshot
Describing Chemical Reactivity with Frontier Molecular Orbitalets
inferred← citeshttps://doi.org/10.1021/jp046577aopenalex-snapshot
New Dual Descriptor for Chemical Reactivity
inferred← citeshttps://doi.org/10.1021/jp0519666openalex-snapshot
Understanding Solid-State Reactions of Organic Crystals with Density Functional Theory-Based Concepts
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/jp0743370openalex-snapshot
Partition Theory: A Very Simple Illustration
inferred← citeshttps://doi.org/10.1021/jp109955qopenalex-snapshot
The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms
inferred← citeshttps://doi.org/10.1021/jp202839uopenalex-snapshot
Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)
inferred← citeshttps://doi.org/10.1021/jp4058803openalex-snapshot
Understanding the Interaction of Nucleobases with Chiral Semiconducting Single-Walled Carbon Nanotubes: An Alternative Theoretical Approach Based on Density Functional Reactivity Theory
inferred← citeshttps://doi.org/10.1021/jp406685popenalex-snapshot
Relative Contribution of Combined Kinetic and Exchange Energy Terms vs the Electronic Component of Molecular Electrostatic Potential in Hardness Potential Derivatives
inferred← citeshttps://doi.org/10.1021/jp5072296openalex-snapshot
Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies
inferred← citeshttps://doi.org/10.1021/jp8047967openalex-snapshot
Regioselectivity in Azahydro[60]fullerene Derivatives: Application of General-Purpose Reactivity Indicators
inferred← citeshttps://doi.org/10.1021/jp902792nopenalex-snapshot
Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential
inferred← citeshttps://doi.org/10.1021/ol5034628openalex-snapshot
Elimination vs Substitution Reaction. A Dichotomy between Brønsted–Lowry and Lewis Basicity
inferred← citeshttps://doi.org/10.1038/s41467-024-53714-3openalex-snapshot
Host-guest-induced electronic state triggers two-electron oxygen reduction electrocatalysis
inferred← citeshttps://doi.org/10.1038/s41598-024-75078-wopenalex-snapshot
Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease
inferred← citeshttps://doi.org/10.1039/b500996kopenalex-snapshot
Indices for predicting the quality of leaving groups
inferred← citeshttps://doi.org/10.1039/b606877dopenalex-snapshot
The physical basis of the hard/soft acid/base principle
inferred← citeshttps://doi.org/10.1039/b700960gopenalex-snapshot
Predicting the reactivity of ambidentate nucleophiles and electrophiles using a single, general-purpose, reactivity indicator
inferred← citeshttps://doi.org/10.1039/b705742copenalex-snapshot
Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions
inferred← citeshttps://doi.org/10.1039/b717671fopenalex-snapshot
Conceptual DFT: the chemical relevance of higher response functions
inferred← citeshttps://doi.org/10.1039/b802832jopenalex-snapshot
Electrophilicity index within a conceptual DFT framework
inferred← citeshttps://doi.org/10.1039/b802966kopenalex-snapshot
N-Dependence problem of local hardness parameter
inferred← citeshttps://doi.org/10.1039/b811052mopenalex-snapshot
Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors
inferred← citeshttps://doi.org/10.1039/b902335fopenalex-snapshot
A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions
inferred← citeshttps://doi.org/10.1039/b925441bopenalex-snapshot
CDASE—A reliable scheme to explain the reactivity sequence between Diels–Alder pairs
inferred← citeshttps://doi.org/10.1039/c0cp01675fopenalex-snapshot
Stability conditions for density functional reactivity theory: An interpretation of the total local hardness
inferred← citeshttps://doi.org/10.1039/c0cp02083dopenalex-snapshot
Application of the electron density force to chemical reactivity
inferred← citeshttps://doi.org/10.1039/c2cp23372jopenalex-snapshot
The linear response kernel of conceptual DFT as a measure of aromaticity
inferred← citeshttps://doi.org/10.1039/c2ra23223eopenalex-snapshot
Understanding the preferential binding interaction of aqua-cisplatins with nucleobase guanine over adenine: a density functional reactivity theory based approach
inferred← citeshttps://doi.org/10.1039/c3cp50736jopenalex-snapshot
Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
inferred← citeshttps://doi.org/10.1039/c3cs60456jopenalex-snapshot
Conceptual DFT: chemistry from the linear response function
inferred← citeshttps://doi.org/10.1039/c4cp01331jopenalex-snapshot
Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell
inferred← citeshttps://doi.org/10.1039/c4cp05454gopenalex-snapshot
Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory
inferred← citeshttps://doi.org/10.1039/c6cp04533bopenalex-snapshot
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
inferred← citeshttps://doi.org/10.1039/c7cp02755aopenalex-snapshot
How predictive could alchemical derivatives be?
inferred← citeshttps://doi.org/10.1039/c9ra04431kopenalex-snapshot
Evaluation of the molecular inclusion process of β-hexachlorocyclohexane in cyclodextrins
inferred← citeshttps://doi.org/10.1039/d0sc07017copenalex-snapshot
Conceptual density functional theory based electronic structure principles
inferred← citeshttps://doi.org/10.1039/d3cp00876bopenalex-snapshot
Can we predict ambident regioselectivity using the chemical hardness?
inferred← citeshttps://doi.org/10.1039/d3ra06638jopenalex-snapshot
Effect of “magic chlorine” in drug discovery: an in silico approach
inferred← citeshttps://doi.org/10.1063/1.1394755openalex-snapshot
Higher order derivatives for nuclear indexes in the framework of density functional theory
inferred← citeshttps://doi.org/10.1063/1.1467338openalex-snapshot
Variational principles for describing chemical reactions: Condensed reactivity indices
inferred← citeshttps://doi.org/10.1063/1.1542875openalex-snapshot
Negative Fukui functions: New insights based on electronegativity equalization
inferred← citeshttps://doi.org/10.1063/1.1615763openalex-snapshot
Relations among several nuclear and electronic density functional reactivity indexes
inferred← citeshttps://doi.org/10.1063/1.1775180openalex-snapshot
Polarization and bonding of the intrinsic characteristic contours of hydrogen and fluorine atoms of forming a hydrogen fluoride molecule based on an ab initio study
inferred← citeshttps://doi.org/10.1063/1.1996576openalex-snapshot
Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory
inferred← citeshttps://doi.org/10.1063/1.2338537openalex-snapshot
Molecular grand-canonical ensemble density functional theory and exploration of chemical space
inferred← citeshttps://doi.org/10.1063/1.2387953openalex-snapshot
Woodward-Hoffmann rules in density functional theory: Initial hardness response
inferred← citeshttps://doi.org/10.1063/1.2736697openalex-snapshot
Computing Fukui functions without differentiating with respect to electron number. I. Fundamentals
inferred← citeshttps://doi.org/10.1063/1.2741535openalex-snapshot
Use of nuclear stiffness in search for a maximum hardness principle and for the softest states along the chemical reaction path: A new formula for the energy third derivative γ
inferred← citeshttps://doi.org/10.1063/1.2916714openalex-snapshot
Universal mathematical identities in density functional theory: Results from three different spin-resolved representations
inferred← citeshttps://doi.org/10.1063/1.3151599openalex-snapshot
Relationships between the third-order reactivity indicators in chemical density-functional theory
inferred← citeshttps://doi.org/10.1063/1.3231687openalex-snapshot
Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory
inferred← citeshttps://doi.org/10.1063/1.3585610openalex-snapshot
Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory
inferred← citeshttps://doi.org/10.1063/1.4900513openalex-snapshot
The spin polarized linear response from density functional theory: Theory and application to atoms
inferred← citeshttps://doi.org/10.1063/1.4995028openalex-snapshot
Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate
inferred← citeshttps://doi.org/10.1063/1.4996443openalex-snapshot
Finite temperature grand canonical ensemble study of the minimum electrophilicity principle
inferred← citeshttps://doi.org/10.1063/5.0094653openalex-snapshot
Properties of the density functional response kernels and its implications on chemistry
inferred← citeshttps://doi.org/10.1063/5.0107355openalex-snapshot
Charge transfer at finite temperature: The “|Δμ| big is good” principle
inferred← citeshttps://doi.org/10.1063/5.0321646openalex-snapshot
On the second-order functional structure of the chemical potential in conceptual density functional theory
inferred← citeshttps://doi.org/10.1063/5.0347354openalex-snapshot
Information-theoretic appraisal of electron densities
inferred← citeshttps://doi.org/10.1080/00268970500460390openalex-snapshot
A Hamilton–Jacobi type equation for computing minimum potential energy paths
inferred← citeshttps://doi.org/10.1080/00268976.2015.1021110openalex-snapshot
The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory
inferred← citeshttps://doi.org/10.1080/00268976.2015.1076581openalex-snapshot
Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases
inferred← citeshttps://doi.org/10.1080/00268976.2016.1142127openalex-snapshot
Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2
inferred← citeshttps://doi.org/10.1080/00268976.2022.2052371openalex-snapshot
Pyrazolon-ditiocarbonic acid and dibromoalcanes – cyclic keto-ditioacetals formation vs. open chain products: A theoretical study
inferred← citeshttps://doi.org/10.1103/physreva.80.032510openalex-snapshot
Density-functional theory with additional basic variables: Extended Legendre transform
inferred← citeshttps://doi.org/10.1103/physreva.82.024501openalex-snapshot
Partition density-functional theory
inferred← citeshttps://doi.org/10.1142/s0219633603000434openalex-snapshot
Atom-Bond Electronegativity Equalization Method and its Applications Based on Density Functional Theory
inferred← citeshttps://doi.org/10.1142/s0219633608003873openalex-snapshot
MOLECULAR FACE — A NOVEL MOLECULAR MODEL SHOWING BOTH MOLECULAR SPATIAL CONTOUR AND FRONTIER ELECTRON DENSITY
inferred← citeshttps://doi.org/10.1142/s1793984414410207openalex-snapshot
Nature of Sigma-Type Lithium Bonding Interaction in Nanoscale
inferred← citeshttps://doi.org/10.1155/2013/348415openalex-snapshot
Koopmans′ Analysis of Chemical Hardness with Spectral‐Like Resolution
inferred← citeshttps://doi.org/10.1155/2020/6307457openalex-snapshot
Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study
inferred← citeshttps://doi.org/10.1186/1752-153x-6-135openalex-snapshot
Valence atom with bohmian quantum potential: the golden ratio approach
inferred← citeshttps://doi.org/10.1201/9781420065442.ch27openalex-snapshot
Conceptual Density Functional Theory
inferred← citeshttps://doi.org/10.1201/9781420065442.ch30openalex-snapshot
Probing the Coupling between Electronic and Geometric Structures of Open and Closed Molecular Systems
inferred← citeshttps://doi.org/10.1201/b21341-5openalex-snapshot
Periodicity by Peripheral Electrons and Density in Chemical Atom
inferred← citeshttps://doi.org/10.1201/b21342-4openalex-snapshot
Quantum Chemical Reactivity of Atoms-in-Molecules
inferred← citeshttps://doi.org/10.13005/ojc/410525openalex-snapshot
Thiazolidinone Derivatives as Next-Generation Antifungal Scaffolds: Synthesis and QSAR Study
inferred← citeshttps://doi.org/10.1371/journal.pone.0303311openalex-snapshot
Cassini-oval description of atomic binding: New insights into the quantitative relationship between hardness coefficient and bond energy energy
inferred← citeshttps://doi.org/10.1515/pac-2025-0543openalex-snapshot
A chemical perspective of the 100 years of quantum mechanics
inferred← citeshttps://doi.org/10.20290/estubtdb.1234016openalex-snapshot
DFT CALCULATIONS IN MONOMERIC AND DIMERIC FORMS OF N-BENZYLMALEIMIDE (NBM) COMBINED WITH VIBRATIONAL SPECTROSCOPIC PARAMETERS
inferred← citeshttps://doi.org/10.21203/rs.3.rs-9422165/v1openalex-snapshot
Integrating Machine Learning-Driven Screening and Molecular Dynamics Simulations to Identify Potential HER2 Inhibitors in Breast Cancer
inferred← citeshttps://doi.org/10.2174/1871520619666190325150624openalex-snapshot
Does the Affinity of Cisplatin to B-Vitamins Impair the Therapeutic Effect in the Case of Patients with Lung Cancer-consuming Carrot or Beet Juice?
inferred← citeshttps://doi.org/10.33333/rp.vol51n2.06openalex-snapshot
Preparación y Caracterización de Complejos de Curcumina con Zinc(II), Níquel(II), Magnesio(II), Cobre(II) y su Evaluación Frente a Bacterias Grampositiva y Gramnegativa
inferred← citeshttps://doi.org/10.3389/fchem.2021.735768openalex-snapshot
Characterization of Phytochemicals in Ulva intestinalis L. and Their Action Against SARS-CoV-2 Spike Glycoprotein Receptor-Binding Domain
inferred← citeshttps://doi.org/10.3389/fchem.2022.906674openalex-snapshot
Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents
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