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Analytical second derivatives of the free energy in solution by polarizable continuum models
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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.jphotochem.2025.116291openalex-snapshot
Fluorometric detection of Hg2+ via metal displacement of BODIPY-Fe(III) complex in aqueous media
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2026.117027openalex-snapshot
AIE-active BODIPY sensors for high-sensitivity and selective Cu2+ detection in environmental and biological applications
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2015.07.104openalex-snapshot
Mechanism of hydrofluoric acid formation in ethylene carbonate electrolytes with fluorine salt additives
inferred← citeshttps://doi.org/10.1016/j.jsps.2020.06.001openalex-snapshot
Experimental and theoretical study on structure-tautomerism among edaravone, isoxazolone, and their heterocycles derivatives as antioxidants
inferred← citeshttps://doi.org/10.1016/j.microc.2025.113103openalex-snapshot
GO modified with amino-acid based EMs to sense noscapine using experimental and computational approaches
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114919openalex-snapshot
Determination of the absolute solvation free energy and enthalpy of the proton in solutions
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.124363openalex-snapshot
Through bond energy transfer (TBET)-based chemosensor with large Stokes shift for colorimetric and fluorogenic determination of Fe3+ in aqueous system and intracellular imaging application
inferred← citeshttps://doi.org/10.1016/j.molstruc.2005.11.006openalex-snapshot
An investigation of molecular structures of sulfonylcalix[4]arene, mercaptosulfonylcalix[4]arene and aminosulfonylcalix[4]arene, their proton affinities and complexation with zinc(II)
inferred← citeshttps://doi.org/10.1016/j.molstruc.2006.07.039openalex-snapshot
Molecular structures of 3,6-di(hexylthioureido)acridine conformers, their protonation, 1H NMR and IR analyses: Theoretical and experimental studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.131625openalex-snapshot
A DFT and experimental study of the spectroscopic and hydrolytic degradation behaviour of some benzylideneanilines
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137476openalex-snapshot
Colorimetric and ratiometric fluorescent chemodosimeter for the detection of hydrazine via the Ing-Manske reaction in solution as well as in the gaseous state: An experimental and computational investigation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144487openalex-snapshot
EMs functionalized GO in sensing of dinotefuran: Computational, electrochemical and experimental approaches
inferred← citeshttps://doi.org/10.1016/j.radphyschem.2021.109590openalex-snapshot
Dominance of eclipsed ferrocene conformer in solutions revealed by the IR spectra between 400 and 500 cm-1
inferred← citeshttps://doi.org/10.1016/j.radphyschem.2021.109697openalex-snapshot
Solvent contribution to ferrocene conformation: Theory and experiment
inferred← citeshttps://doi.org/10.1016/j.saa.2016.07.024openalex-snapshot
A combined spectroscopic and TDDFT study of natural dyes extracted from fruit peels of Citrus reticulata and Musa acuminata for dye-sensitized solar cells
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118829openalex-snapshot
Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases
inferred← citeshttps://doi.org/10.1016/j.saa.2024.125648openalex-snapshot
Raman scattering of water in vicinity of polar complexes: Computational insight into baseline subtraction
inferred← citeshttps://doi.org/10.1016/j.sbsr.2019.100283openalex-snapshot
Dipicolylamino quinoline derivative as novel dual fluorescent detecting system for Hg2+ and Fe3+
inferred← citeshttps://doi.org/10.1016/j.sbsr.2020.100358openalex-snapshot
8-Hydroxyjulolidine aldimine as a fluorescent sensor for the dual detection of Al3+ and Mg2+
inferred← citeshttps://doi.org/10.1016/j.surfin.2020.100707openalex-snapshot
Trifunctional epoxy resin as anticorrosive material for carbon steel in 1 M HCl: Experimental and computational studies
inferred← citeshttps://doi.org/10.1016/j.tetlet.2011.05.018openalex-snapshot
Borazine as a sensor for fluoride ion: a computational and experimental study
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.08.037openalex-snapshot
Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.12.020openalex-snapshot
A computational study of the interactions of the phloroglucinol molecule with water
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.08.009openalex-snapshot
DFT RX3LYP and RPBEPBE studies on the structural, electronic, and vibrational properties of some amino-alcohol ligands
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)00952-0openalex-snapshot
A plane wave implementation of the polarizable continuum model
inferred← citeshttps://doi.org/10.1016/s0009-2614(98)01091-4openalex-snapshot
Solvent effects on an SN2 reaction profile
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00036-6openalex-snapshot
Use of molecular symmetry in the computation of solvation energies and their analytical derivatives by the polarizable continuum model
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00084-6openalex-snapshot
Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00741-1openalex-snapshot
Intrinsic and environmental effects in the physico-chemical properties of nitroxides. The case of 2-phenyl-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-oxide
inferred← citeshttps://doi.org/10.1016/s0014-5793(01)02381-xopenalex-snapshot
Mechanisms of tetraethylammonium ion block in the KcsA potassium channel
inferred← citeshttps://doi.org/10.1016/s0040-4020(99)00491-3openalex-snapshot
Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids with nitric oxide in the presence of oxygen. Structural characterisation of nitration products and a theoretical insight
inferred← citeshttps://doi.org/10.1016/s1380-7323(01)80013-3openalex-snapshot
New computational strategies for the quantum mechanical study of biological systems in condensed phases
inferred← citeshttps://doi.org/10.1016/s1386-1425(02)00146-4openalex-snapshot
Barbituric and thiobarbituric acids: a conformational and spectroscopic study
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.9b04370openalex-snapshot
Effect of Reactive Sulfur Removal by Activated Carbon on Aviation Fuel Thermal Stability
inferred← citeshttps://doi.org/10.1021/acs.iecr.0c03003openalex-snapshot
DFT Studies on Thermal and Oxidative Degradation of Monoethanolamine
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00266openalex-snapshot
Salt Bridge in Ligand–Protein Complexes—Systematic Theoretical and Statistical Investigations
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00081openalex-snapshot
Density Functional Computations of Vibrational Circular Dichroism Spectra beyond the Born–Oppenheimer Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00594openalex-snapshot
PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00712openalex-snapshot
Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00574openalex-snapshot
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01236openalex-snapshot
Resolution and Determination of the Absolute Configuration of a Twisted Bis-Lactam Analogue of Tröger’s Base: A Comparative Spectroscopic and Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c07271openalex-snapshot
Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b08263openalex-snapshot
Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08110openalex-snapshot
Electronic Properties and Electroluminescent OLED Performance of Panchromatic Emissive N-Aryl-2,3-naphthalimides
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c07527openalex-snapshot
Hierarchical Aggregation in a Complex Fluid─The Role of Isomeric Interconversion
inferred← citeshttps://doi.org/10.1021/acsomega.2c01484openalex-snapshot
A Closed-Form, Analytical Approximation for Apparent Surface Charge and Electric Field of Molecules
inferred← citeshttps://doi.org/10.1021/acsomega.2c06378openalex-snapshot
What the Heck?─Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry
inferred← citeshttps://doi.org/10.1021/cr9904009openalex-snapshot
Quantum Mechanical Continuum Solvation Models
inferred← citeshttps://doi.org/10.1021/ct9001448openalex-snapshot
Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis−Trans Isomerization in Water
inferred← citeshttps://doi.org/10.1021/ct900498bopenalex-snapshot
Computational Analysis of Solvent Effects in NMR Spectroscopy
inferred← citeshttps://doi.org/10.1021/ic026068sopenalex-snapshot
Structure and Bonding in Solution of Dioxouranium(VI) Oxalate Complexes: Isomers and Intramolecular Ligand Exchange
inferred← citeshttps://doi.org/10.1021/ic100453vopenalex-snapshot
A Density Functional Theory- and Atoms in Molecules-based Study of NiNTA and NiNTPA Complexes toward Physical Properties Controlling their Stability. A New Method of Computing a Formation Constant
inferred← citeshttps://doi.org/10.1021/ja003768sopenalex-snapshot
Conformational Studies of Methyl 3-O-Methyl-α- d -arabinofuranoside: An Approach for Studying the Conformation of Furanose Rings
inferred← citeshttps://doi.org/10.1021/ja010599iopenalex-snapshot
Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 1. A Quantum Mechanical Study of Proline, Hydroxyproline, and Fluoroproline Dipeptide Analogues in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/ja012139vopenalex-snapshot
Solvent Dependence of the 2-Naphthyl(carbomethoxy)carbene Singlet−Triplet Energy Gap
inferred← citeshttps://doi.org/10.1021/ja015686popenalex-snapshot
Development and Validation of an Integrated Computational Approach for the Study of Ionic Species in Solution by Means of Effective Two-Body Potentials. The Case of Zn2 +, Ni2 +, and Co2 + in Aqueous Solutions
inferred← citeshttps://doi.org/10.1021/ja020187popenalex-snapshot
Understanding the Role of Stereoelectronic Effects in Determining Collagen Stability. 2. A Quantum Mechanical/Molecular Mechanical Study of (Proline-Proline-Glycine)n Polypeptides
inferred← citeshttps://doi.org/10.1021/ja020465kopenalex-snapshot
Conformational and Spectroscopic Analysis of the Tyrosyl Radical Dipeptide Analogue in the Gas Phase and in Aqueous Solution by a Density Functional/Continuum Solvent Model
inferred← citeshttps://doi.org/10.1021/ja038838kopenalex-snapshot
Theoretical Study of the Spin Trapping of Hydroxyl Radical by Cyclic Nitrones: A Density Functional Theory Approach
inferred← citeshttps://doi.org/10.1021/ja9911059openalex-snapshot
Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/ja992902+openalex-snapshot
Quantum Mechanical Conformational Analysis of β-Alanine Zwitterion in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/jacs.5c22555openalex-snapshot
Unlocking Gd(III) Anisotropy: Determining the Zero-Field Splitting Axes to Enhance Spin-Label Structural Analysis
inferred← citeshttps://doi.org/10.1021/jm100212xopenalex-snapshot
Amphiphilic Amide Nitrones: A New Class of Protective Agents Acting as Modifiers of Mitochondrial Metabolism
inferred← citeshttps://doi.org/10.1021/jo026572eopenalex-snapshot
A Repertoire of Pyridinium−Phenyl−Methyl Cross-Talk through a Cascade of Intramolecular Electrostatic Interactions
inferred← citeshttps://doi.org/10.1021/jo0610560openalex-snapshot
Reactivity of Molecular Oxygen with Ethoxycarbonyl Derivatives of Tetrathiatriarylmethyl Radicals
inferred← citeshttps://doi.org/10.1021/jo902046gopenalex-snapshot
An Experimental and Theoretical Study on the Remarkable Influence of Protecting Groups on the Selectivity of Addition of Amines to Vinyl Sulfone-Modified Hex-2-enopyranosides
inferred← citeshttps://doi.org/10.1021/jp000997sopenalex-snapshot
Separation between Fast and Slow Polarizations in Continuum Solvation Models
inferred← citeshttps://doi.org/10.1021/jp002802mopenalex-snapshot
Steric Effects in SN2 Reactions. The Influence of Microsolvation
inferred← citeshttps://doi.org/10.1021/jp003551kopenalex-snapshot
Intrinsic and Environmental Effects on the Kinetic and Thermodynamics of Linkage Isomerization in Nitritopentaamminecobalt(III) Complex
inferred← citeshttps://doi.org/10.1021/jp045016gopenalex-snapshot
Mechanistic Pathways of the Hydroxyl Radical Reactions of Quinoline. 2. Computational Analysis of Hydroxyl Radical Attack at C Atoms
inferred← citeshttps://doi.org/10.1021/jp0451492openalex-snapshot
Comparative DFT Study of the Spin Trapping of Methyl, Mercapto, Hydroperoxy, Superoxide, and Nitric Oxide Radicals by Various Substituted Cyclic Nitrones
inferred← citeshttps://doi.org/10.1021/jp052431fopenalex-snapshot
Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide (DMPO). 1. The Thermodynamics of Formation and Its Acidity
inferred← citeshttps://doi.org/10.1021/jp0524330openalex-snapshot
Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N -Oxide (DMPO). 2. The Thermodynamics of Decay and EPR Spectral Properties
inferred← citeshttps://doi.org/10.1021/jp0570465openalex-snapshot
Non-Aqueous Solvation of n-Octanol and Ethanol: Spectroscopic and Computational Studies
inferred← citeshttps://doi.org/10.1021/jp104443yopenalex-snapshot
Mechanism of N(5)-Ethyl-flavinium Cation Formation Upon Electrochemical Oxidation of N(5)-Ethyl-4a-hydroxyflavin Pseudobase
inferred← citeshttps://doi.org/10.1021/jp106288sopenalex-snapshot
Electronic Properties of N(5)-Ethyl Flavinium Ion
inferred← citeshttps://doi.org/10.1021/jp110418wopenalex-snapshot
Theoretical Modeling of Peptide α-Helical Circular Dichroism in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/jp110662wopenalex-snapshot
Explicit versus Implicit Solvent Modeling of Raman Optical Activity Spectra
inferred← citeshttps://doi.org/10.1021/jp200411qopenalex-snapshot
Spectroscopy of Free-Base N-Confused Tetraphenylporphyrin Radical Anion and Radical Cation
inferred← citeshttps://doi.org/10.1021/jp201903hopenalex-snapshot
Fast Excited-State Deactivation in N(5)-Ethyl-4a-hydroxyflavin Pseudobase
inferred← citeshttps://doi.org/10.1021/jp201922wopenalex-snapshot
A Density Functional Theory and Quantum Theory of Atoms-in-Molecules Analysis of the Stability of Ni(II) Complexes of Some Amino Alcohol Ligands
inferred← citeshttps://doi.org/10.1021/jp203797yopenalex-snapshot
QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes
inferred← citeshttps://doi.org/10.1021/jp2056909openalex-snapshot
Photoinduced Electron Transfer in Naphthalimide-Pyridine Systems: Effect of Proton Transfer on Charge Recombination Efficiencies
inferred← citeshttps://doi.org/10.1021/jp2100057openalex-snapshot
Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A Computational Study
inferred← citeshttps://doi.org/10.1021/jp210679yopenalex-snapshot
Organic Peracids: A Structural Puzzle for 17O NMR and Ab Initio Chemical Shift Calculations
inferred← citeshttps://doi.org/10.1021/jp210846bopenalex-snapshot
Solvent Effects on Isomerization and Spectral Properties of Photochromic-Switching Diarythene Derivatives in Polar and Apolar Solutions
inferred← citeshttps://doi.org/10.1021/jp401076jopenalex-snapshot
First Principles Studies toward the Design of Silylene Superbases: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.1021/jp406234fopenalex-snapshot
In Silico Studies in Exploiting Weak Noncovalent C–H+···π and π–π Interactions To Achieve Dual Properties: Hyperbasicity and Multiple Dihydrogen Storage Materials with Paracyclophane-Based Carbene Derivatives
inferred← citeshttps://doi.org/10.1021/jp5003319openalex-snapshot
Exploiting Weak Noncovalent Cation···π Interaction for Designing a Molecular Container for Storage of Methane Molecules with Lithiated Carbene Superbases
inferred← citeshttps://doi.org/10.1021/jp500405sopenalex-snapshot
Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme
inferred← citeshttps://doi.org/10.1021/jp710456popenalex-snapshot
Solvatochromic Shift of Donor−Acceptor Substituted Bithiophene in Solvents of Different Polarity: Quantum Chemical and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp802094ropenalex-snapshot
A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphine and Free-Base N-Confused Tetraphenylporphyrin
inferred← citeshttps://doi.org/10.1021/jp8070579openalex-snapshot
Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N -Oxide. 4. Conformational Effects on the EPR Hyperfine Splitting Constants
inferred← citeshttps://doi.org/10.1021/jp901982ropenalex-snapshot
Electronic Properties of 4-Substituted Naphthalimides
inferred← citeshttps://doi.org/10.1021/jp902269topenalex-snapshot
Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrrolineN-Oxide. 5. Thermodynamics and Kinetics of Unimolecular Decomposition
inferred← citeshttps://doi.org/10.1021/jp9056972openalex-snapshot
ortho-Substituted (Aryl)(3-nitrobenzo[b]thiophen-2-yl)amines: Study of the Electrochemical Behavior
inferred← citeshttps://doi.org/10.1021/jp983720popenalex-snapshot
Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways
inferred← citeshttps://doi.org/10.1021/jp990940+openalex-snapshot
Theoretical Study of a New Building Block for Organic Conductors: Tetrathiapentalene and Its Radical Cation
inferred← citeshttps://doi.org/10.1021/jp991151vopenalex-snapshot
Development and Validation of Effective Computational Strategies for the Study of Metal Nitroxide Complexes
inferred← citeshttps://doi.org/10.1021/jp994022nopenalex-snapshot
Extension of Computational Chemistry to the Study of Lanthanide(III) Ions in Aqueous Solution: Implementation and Validation of a Continuum Solvent Approach
inferred← citeshttps://doi.org/10.1021/ma0106503openalex-snapshot
Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases
inferred← citeshttps://doi.org/10.1021/tx200526yopenalex-snapshot
Reactive Nitrogen Species Reactivities with Nitrones: Theoretical and Experimental Studies
inferred← citeshttps://doi.org/10.1039/a808606kopenalex-snapshot
Chapter 11. Theoretical organic chemistry
inferred← citeshttps://doi.org/10.1039/b203526jopenalex-snapshot
Computational and NMR study of quaternary ammonium ion conformations in solution
inferred← citeshttps://doi.org/10.1039/b804385jopenalex-snapshot
Antioxidant activity of (+)-bergenin—a phytoconstituent isolated from the bark of Sacoglottis uchi Huber (Humireaceae)
inferred← citeshttps://doi.org/10.1039/b908704dopenalex-snapshot
Nonequilibrium solvation energy by means of constrained equilibrium thermodynamics and its application to self-exchange electron transfer reactions
inferred← citeshttps://doi.org/10.1039/c0cp02665dopenalex-snapshot
Electronic structure and absorption spectra of supramolecular complexes of a fullerene crown ether with a π-extended TTF derivative
inferred← citeshttps://doi.org/10.1039/c1nj20426bopenalex-snapshot
Exploiting propane-1,3-diimines as building blocks for superbases: a DFT study
inferred← citeshttps://doi.org/10.1039/c2cy20384gopenalex-snapshot
State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level
inferred← citeshttps://doi.org/10.1039/c2nj40643hopenalex-snapshot
Efficacy of carbenes for CO2 chemical fixation and activation by their superbasicity/alcohol: a DFT study
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