On the public citation graph
A Smooth Solvation Potential Based on the Conductor-Like Screening Model
0 signed · 513 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19960115)17:1<57::aid-jcc6>3.0.co;2-#openalex-snapshot
Analytical first derivatives of molecular surfaces with respect to nuclear coordinates
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19960715)17:9<1152::aid-jcc7>3.0.co;2-ropenalex-snapshot
High order integration schemes on the unit sphere
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-wopenalex-snapshot
Geometry optimization of molecular structures in solution by the polarizable continuum model
inferredcites →https://doi.org/10.1002/9780470125847openalex-snapshot
Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1002/jcc.540130911openalex-snapshot
Solving the finite‐difference non‐linear Poisson–Boltzmann equation
inferredcites →https://doi.org/10.1002/jcc.540160810openalex-snapshot
A rapid method for calculating derivatives of solvent accessible surface areas of molecules
inferredcites →https://doi.org/10.1006/jmbi.1998.2172openalex-snapshot
Solution conformations and thermodynamics of structured peptides: molecular dynamics simulation with an implicit solvation model
inferredcites →https://doi.org/10.1007/0-306-46934-0openalex-snapshot
Computational Approaches to Biochemical Reactivity
inferredcites →https://doi.org/10.1007/978-3-031-37373-2_2openalex-snapshot
Classical Electrodynamics
inferredcites →https://doi.org/10.1007/s002140050201openalex-snapshot
A new formulation of the PCM solvation method: PCM-QINTn
inferredcites →https://doi.org/10.1007/s002140050300openalex-snapshot
Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles
inferredcites →https://doi.org/10.1016/0009-2614(95)00541-bopenalex-snapshot
A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity
inferredcites →https://doi.org/10.1016/0009-2614(95)00898-eopenalex-snapshot
Optimized atomic radii for quantum dielectric continuum solvation models
inferredcites →https://doi.org/10.1016/0301-4622(94)00056-5openalex-snapshot
Integral equation approaches to structure and thermodynamics of aqueous salt solutions
inferredcites →https://doi.org/10.1016/0378-4754(93)90043-topenalex-snapshot
Numerical recipes in Fortran (The art of scientific computing)
inferredcites →https://doi.org/10.1016/0959-440x(95)80079-4openalex-snapshot
Theory of electrostatic interactions in macromolecules
inferredcites →https://doi.org/10.1016/s0301-0104(98)00101-3openalex-snapshot
A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies
inferredcites →https://doi.org/10.1021/bi00496a010openalex-snapshot
pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model
inferredcites →https://doi.org/10.1021/cr00031a013openalex-snapshot
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
inferredcites →https://doi.org/10.1021/jp9716997openalex-snapshot
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
inferredcites →https://doi.org/10.1021/jp980017sopenalex-snapshot
Refinement and Parametrization of COSMO-RS
inferredcites →https://doi.org/10.1063/1.438728openalex-snapshot
On some approximations in applications of Xα theory
inferredcites →https://doi.org/10.1063/1.455005openalex-snapshot
Numerical solution of Poisson’s equation in polyatomic molecules
inferredcites →https://doi.org/10.1063/1.458452openalex-snapshot
An all-electron numerical method for solving the local density functional for polyatomic molecules
inferredcites →https://doi.org/10.1063/1.466711openalex-snapshot
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations
inferredcites →https://doi.org/10.1063/1.466842openalex-snapshot
Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model
inferredcites →https://doi.org/10.1063/1.467506openalex-snapshot
Analytical derivatives for molecular solutes. II. Hartree–Fock energy first and second derivatives with respect to nuclear coordinates
inferredcites →https://doi.org/10.1063/1.469990openalex-snapshot
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
inferredcites →https://doi.org/10.1063/1.470048openalex-snapshot
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
inferredcites →https://doi.org/10.1063/1.473662openalex-snapshot
First principles implementation of solvent effects without outlying charge error
inferredcites →https://doi.org/10.1063/1.474048openalex-snapshot
Charge penetration in dielectric models of solvation
inferredcites →https://doi.org/10.1063/1.475371openalex-snapshot
Volume polarization in reaction field theory
inferredcites →https://doi.org/10.1088/0031-9112/27/8/041openalex-snapshot
Classical Electrodynamics (2nd edn)
inferredcites →https://doi.org/10.1126/science.1373521openalex-snapshot
Context Dependence of Hydrogen Bond Free Energy Revealed by Substitutions in an RNA Hairpin
inferredcites →https://doi.org/10.1126/science.256.5054.213openalex-snapshot
An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation
inferredcites →https://doi.org/10.1126/science.278.5345.1928openalex-snapshot
"New View" of Protein Folding Reconciled with the Old Through Multiple Unfolding Simulations
inferredcites →https://doi.org/10.1126/science.278.5345.1931openalex-snapshot
Atomic and Macroscopic Reaction Rates of a Surface-Catalyzed Reaction
inferredcites →https://doi.org/10.1126/science.7761829openalex-snapshot
Classical Electrostatics in Biology and Chemistry
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4757008openalex-extracted
The Mechanism of Alkyl Chain Modulation the Efficiency of Y-Series Non-Fullerene Acceptor: A Dft Approach
inferred← citeshttps://doi.org/10.1002/0471227617.eoc217openalex-snapshot
Understanding Enzyme Catalysis Using Computer Simulation
inferred← citeshttps://doi.org/10.1002/1096-987x(200012)21:16<1562::aid-jcc13>3.0.co;2-eopenalex-snapshot
Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization
inferred← citeshttps://doi.org/10.1002/9780470515235.ch1openalex-snapshot
Modern Theories of Continuum Models
inferred← citeshttps://doi.org/10.1002/9780470630693.ch13openalex-snapshot
Ab Initio Electrochemical Properties of Electrode Surfaces
inferred← citeshttps://doi.org/10.1002/9781118008720.ch7openalex-snapshot
Time‐Independent Approach to Vibrational Spectroscopies
inferred← citeshttps://doi.org/10.1002/9781118120187.ch25openalex-snapshot
Modeling of Solvation Effects on Chiroptical Spectra
inferred← citeshttps://doi.org/10.1002/9781118671191.ch1openalex-snapshot
Quantum Mechanics for Organic Chemistry
inferred← citeshttps://doi.org/10.1002/9783527629251.ch11openalex-snapshot
Molecular Dynamics Simulations of Biomolecules in a Polarizable Coarse‐Grained Solvent
inferred← citeshttps://doi.org/10.1002/ange.3797296openalex-snapshot
Wärmeträgerflüssigkeiten als Co‐Diluenten in lokal hochkonzentrierten Elektrolyten für schnellladefähige Lithium‐Metall‐Batterien mit erhöhter Sicherheit
inferred← citeshttps://doi.org/10.1002/anie.3797296openalex-snapshot
Heat Transfer Fluids as Co‐Diluents in Localized High‐Concentration Electrolytes for High‐Rate Lithium Metal Batteries With Enhanced Safety
inferred← citeshttps://doi.org/10.1002/aoc.6873openalex-snapshot
Ruthenium (II) complexes bearing N‐heterocyclic carbene‐based C^N donor sets in dye‐sensitized solar cells
inferred← citeshttps://doi.org/10.1002/cbdv.202100458openalex-snapshot
Neolignans and Sesquiterpenoid from Piper yunnanense
inferred← citeshttps://doi.org/10.1002/cbdv.202200224openalex-snapshot
Two Novel Flavonoids and Cytotoxicity Evaluation from Cryptocarya yunnanensis
inferred← citeshttps://doi.org/10.1002/cbdv.202403120openalex-snapshot
New Arylalkenyl α‐Pyrones from Cryptocarya densiflora
inferred← citeshttps://doi.org/10.1002/cctc.201600473openalex-snapshot
Copper‐Catalyzed Skeletal Rearrangement of O ‐Propargyl Oximes: A Mechanistic Manifold
inferred← citeshttps://doi.org/10.1002/cctc.202500096openalex-snapshot
Influence of Reactive Additives on the Polyoxometalate‐Catalyzed Oxidation of Xylose to Formic Acid
inferred← citeshttps://doi.org/10.1002/chem.201402796openalex-snapshot
DNA Intercalating RuII Polypyridyl Complexes as Effective Photosensitizers in Photodynamic Therapy
inferred← citeshttps://doi.org/10.1002/chem.201902712openalex-snapshot
PAH/PAH(CF3)n Donor/Acceptor Charge‐Transfer Complexes in Solution and in Solid‐State Co‐Crystals
inferred← citeshttps://doi.org/10.1002/chem.202101705openalex-snapshot
Photo‐Initiated Cobalt‐Catalyzed Radical Olefin Hydrogenation
inferred← citeshttps://doi.org/10.1002/chem.202102730openalex-snapshot
The E2 state of FeMoco: Hydride Formation versus Fe Reduction and a Mechanism for H2 Evolution
inferred← citeshttps://doi.org/10.1002/chem.202303883openalex-snapshot
Electrochemical Diselenation of BODIPY Fluorophores for Bioimaging Applications and Sensitization of 1O2
inferred← citeshttps://doi.org/10.1002/chem.202401736openalex-snapshot
A Phosphanyl Phosphagermene and its Reactivity
inferred← citeshttps://doi.org/10.1002/cmdc.201400056openalex-snapshot
Cytotoxic Gold(I) N‐heterocyclic Carbene Complexes with Phosphane Ligands as Potent Enzyme Inhibitors
inferred← citeshttps://doi.org/10.1002/cmtd.202100012openalex-snapshot
Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics**
inferred← citeshttps://doi.org/10.1002/cphc.201402897openalex-snapshot
Mechanism for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation‐Dependent Proton‐Coupled Electron Transfer
inferred← citeshttps://doi.org/10.1002/cplu.201402444openalex-snapshot
Melanin‐Inspired Organic Electronics: Electroluminescence in Asymmetric Triazatruxenes
inferred← citeshttps://doi.org/10.1002/cplu.202200449openalex-snapshot
Antioxidant Activities of Hydroxylated Naphthalenes: The Role of Aryloxyl Radicals
inferred← citeshttps://doi.org/10.1002/cssc.202100506openalex-snapshot
Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts
inferred← citeshttps://doi.org/10.1002/ejic.201501263openalex-snapshot
s‐Block Metal Complexes with Bis‐ and Tris(pyrazolyl)methane and ‐methanide Ligands
inferred← citeshttps://doi.org/10.1002/ejic.202000033openalex-snapshot
Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis
inferred← citeshttps://doi.org/10.1002/ejoc.202500954openalex-snapshot
Mechanistic Paths for the Gold(I)‐Catalyzed Heteroannulation of Salicylic Amides With Apolar Alkynes Explored With Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1002/fuce.202000189openalex-snapshot
Sulfonation mechanisms of aromatic polymers for PEMFC applications
inferred← citeshttps://doi.org/10.1002/jcc.10069openalex-snapshot
Density functional theory for efficient ab initio molecular dynamics simulations in solution
inferred← citeshttps://doi.org/10.1002/jcc.20072openalex-snapshot
Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
inferred← citeshttps://doi.org/10.1002/jcc.20318openalex-snapshot
A charge‐scaling implementation of the variational electrostatic projection method
inferred← citeshttps://doi.org/10.1002/jcc.20946openalex-snapshot
Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities
inferred← citeshttps://doi.org/10.1002/jcc.21287openalex-snapshot
CHARMM: The biomolecular simulation program
inferred← citeshttps://doi.org/10.1002/jcc.22954openalex-snapshot
A stepwise retro‐imino‐ene as a key step in the mechanism of allene formation via the Crabbé acetylene homologation
inferred← citeshttps://doi.org/10.1002/jcc.23628openalex-snapshot
Ab initio path‐integral calculations of kinetic and equilibrium isotope effects on base‐catalyzed RNA transphosphorylation models
inferred← citeshttps://doi.org/10.1002/jcc.23985openalex-snapshot
Noncatalytic bromination of benzene: A combined computational and experimental study
inferred← citeshttps://doi.org/10.1002/jcc.24730openalex-snapshot
Time‐dependent density functional theory study on direction‐dependent electron and hole transfer processes in molecular systems
inferred← citeshttps://doi.org/10.1002/jcc.25342openalex-snapshot
A refined cavity construction algorithm for the conductor‐like screening model
inferred← citeshttps://doi.org/10.1002/jcc.25833openalex-snapshot
Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model
inferred← citeshttps://doi.org/10.1002/jcc.26139openalex-snapshot
Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme
inferred← citeshttps://doi.org/10.1002/jcc.26531openalex-snapshot
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents
inferred← citeshttps://doi.org/10.1002/jcc.27440openalex-snapshot
The interaction of thiocyanate with peptides—A computational study
inferred← citeshttps://doi.org/10.1002/jcc.70024openalex-snapshot
Achieving Pressure Consistency in Mechanochemical Simulations of Chemical Reactions Under Pressure
inferred← citeshttps://doi.org/10.1002/jcc.70099openalex-snapshot
Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii
inferred← citeshttps://doi.org/10.1002/jcc.70445openalex-snapshot
Synergistic Heavy‐Atom and Vibronic‐Coupling Effects for High‐Performance Ionic TADF Emitters: A Theoretical Study
inferred← citeshttps://doi.org/10.1002/kin.21169openalex-snapshot
The Role of Solvation in the Kinetics and the Mechanism of Hydroperoxide Radicals Addition to π‐Bonds of 1,2‐Diphenylethylene and 1,4‐Diphenylbutadiene‐1,3
inferred← citeshttps://doi.org/10.1002/mrc.3899openalex-snapshot
1H NMR spectra of ethane‐1,2‐diol and other vicinal diols in benzene: GIAO/DFT shift calculations
inferred← citeshttps://doi.org/10.1002/mrc.3907openalex-snapshot
Solvent effects on 15N NMR coordination shifts
inferred← citeshttps://doi.org/10.1002/mrc.3973openalex-snapshot
1H NMR spectra of alkane‐1,3‐diols in benzene: GIAO/DFT shift calculations
inferred← citeshttps://doi.org/10.1002/mrc.4039openalex-snapshot
1H NMR spectra of butane‐1,4‐diol and other 1,4‐diols: DFT calculation of shifts and coupling constants
inferred← citeshttps://doi.org/10.1002/mrc.4130openalex-snapshot
1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts
inferred← citeshttps://doi.org/10.1002/mrc.4312openalex-snapshot
1H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts
inferred← citeshttps://doi.org/10.1002/poc.4333openalex-snapshot
On the mechanism of the Au(I)‐mediated addition of alkynes to anthranils to furnish 7‐acylindoles
inferred← citeshttps://doi.org/10.1002/poc.4436openalex-snapshot
A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m
inferred← citeshttps://doi.org/10.1002/poc.4457openalex-snapshot
The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution
inferred← citeshttps://doi.org/10.1002/prot.20171openalex-snapshot
Quantum descriptors for biological macromolecules from linear‐scaling electronic structure methods
inferred← citeshttps://doi.org/10.1002/qua.10548openalex-snapshot
First‐principles molecular dynamics simulations in a continuum solvent
inferred← citeshttps://doi.org/10.1002/qua.24065openalex-snapshot
Balancing the atomic waistline: Isodensity‐based scrf radii for main‐group elements and transition metals
inferred← citeshttps://doi.org/10.1002/qua.25669openalex-snapshot
How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor‐like screening model
inferred← citeshttps://doi.org/10.1002/qua.25685openalex-snapshot
PCMSolver: An open‐source library for solvation modeling
inferred← citeshttps://doi.org/10.1002/qua.25711openalex-snapshot
On the description of the environment polarization response to electronic transitions
inferred← citeshttps://doi.org/10.1002/qua.25725openalex-snapshot
Continuum embeddings in condensed‐matter simulations
inferred← citeshttps://doi.org/10.1002/qua.25760openalex-snapshot
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models
inferred← citeshttps://doi.org/10.1002/slct.202304520openalex-snapshot
Synthesis of (3‐Thienyl)‐Substituted 2,2’‐Bipyridines and Their Application as Activators of Platinum Electrode Catalytic Activity Towards Cholesterol Electrooxidation
inferred← citeshttps://doi.org/10.1002/wcms.1519openalex-snapshot
Dielectric continuum methods for quantum chemistry
inferred← citeshttps://doi.org/10.1007/1-4020-3659-0_2openalex-snapshot
Induced Charge Computation Method
inferred← citeshttps://doi.org/10.1007/128_2014_591openalex-snapshot
Computational Approaches to Homogeneous Gold Catalysis
inferred← citeshttps://doi.org/10.1007/3-540-45837-9_6openalex-snapshot
Effective Interactions for Large-Scale Simulations of Complex Fluids
inferred← citeshttps://doi.org/10.1007/978-1-4020-9956-4_14openalex-snapshot
Unraveling the Mechanisms of Ribozyme Catalysis with Multiscale Simulations
inferred← citeshttps://doi.org/10.1007/978-1-4939-2343-4_20openalex-snapshot
Informing Saccharide Structural NMR Studies with Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1007/978-3-030-57721-6_5openalex-snapshot
QM/MM Study of Bioluminescent Systems
inferred← citeshttps://doi.org/10.1007/s00214-015-1789-1openalex-snapshot
Computationally designed zirconium organometallic catalyst for direct epoxidation of alkenes without allylic H atoms: aromatic linkage eliminates formation of inert octahedral complexes
inferred← citeshttps://doi.org/10.1007/s00214-019-2459-5openalex-snapshot
Theoretical study of the photochemical isomerization process of perfluoroaryltetrahedrane to perfluoroarylcyclobutadiene mediated by 9,10-dicyanoanthracene
inferred← citeshttps://doi.org/10.1007/s00775-004-0583-7openalex-snapshot
Structure and binding of Mg(II) ions and di-metal bridge complexes with biological phosphates and phosphoranes
inferred← citeshttps://doi.org/10.1007/s00894-014-2198-4openalex-snapshot
Mechanistic insights for β-cyclodextrin catalyzed phosphodiester hydrolysis
inferred← citeshttps://doi.org/10.1007/s00894-018-3628-5openalex-snapshot
Ab initio study of polar and non-polar aprotic solvents effects on some 3-hydroxychromones and 3-hydroxyquinolones derivatives
inferred← citeshttps://doi.org/10.1007/s00894-024-06052-6openalex-snapshot
Ab initio investigation of the geometrical behavior in solution and electronic structure of the anion complexes [bis(1,3-dithiole-2-thione-4,5-dithiolate)M], for M = Bi(III), Sb(III), and Zn(II)
inferred← citeshttps://doi.org/10.1007/s00894-025-06417-5openalex-snapshot
Shedding light on main-group dithiolene chemistry: electronic and geometrical perspectives of tris(dmit) complexes
inferred← citeshttps://doi.org/10.1007/s10822-023-00504-6openalex-snapshot
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculations
inferred← citeshttps://doi.org/10.1007/s11144-019-01613-wopenalex-snapshot
Quantum chemical evaluation of the role of $${{{\text{HO}}_{2}}^{ \cdot }}$$ radicals in the kinetics of the methyl linoleate oxidation in micelles
inferred← citeshttps://doi.org/10.1007/s11144-021-01948-3openalex-snapshot
The influence of medium polarity on the kinetics and mechanism of interaction of aliphatic nitroxides with hydroperoxyl radicals
inferred← citeshttps://doi.org/10.1007/s11224-016-0863-1openalex-snapshot
Experimental and theoretical investigation of new furan and thiophene derivatives containing oxazole, isoxazole, or isothiazole subunits
inferred← citeshttps://doi.org/10.1007/s11433-007-0003-4openalex-snapshot
The equivalent potential of water molecules for electronic structure of lysine
inferred← citeshttps://doi.org/10.1007/s40096-019-00299-4openalex-snapshot
An iterative algorithm to find a closed form of solution for Hammerstein nonlinear integral equation constructed by the concept of cosm-rs
inferred← citeshttps://doi.org/10.1016/b978-0-12-398484-5.00002-xopenalex-snapshot
New Applications of Isotope Effects in the Determination of Organic Reaction Mechanisms
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.10848-0openalex-snapshot
Continuum Solvent Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00014-1openalex-snapshot
Noncovalent Interactions and Environment Effects
inferred← citeshttps://doi.org/10.1016/b978-0-32-390259-5.00021-4openalex-snapshot
Noniterative solvation energy method based on atomic charges
inferred← citeshttps://doi.org/10.1016/b978-0-323-90995-2.00012-6openalex-snapshot
Multiscale theoretical tools for in silico macromolecular chemistry and engineering
inferred← citeshttps://doi.org/10.1016/j.apmt.2022.101523openalex-snapshot
Porous organic frameworks for preferable adsorption of trans-1,2-diols over cis-1,2-diols
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.103099openalex-snapshot
(±)-Meliviticines A and B: Rearranged prenylated acetophenone derivatives from Melicope viticina and their antimicrobial activity
inferred← citeshttps://doi.org/10.1016/j.bioorg.2024.107928openalex-snapshot
Disclosing novel melanogenesis pathways: Formation of unexpected biphenyl-type dimers through radical–radical coupling by solid-state oxidation of the melanin biosynthetic precursor 5,6-dihydroxyindole
inferred← citeshttps://doi.org/10.1016/j.carres.2015.08.014openalex-snapshot
13C-NMR glycosylation effects in (1→3)-linked furanosyl-pyranosides
inferred← citeshttps://doi.org/10.1016/j.cej.2019.01.184openalex-snapshot
Oligomerization of 3-substituted quinolines by catalytic activity of soybean peroxidase as a wastewater treatment. Product formation and computational studies
inferred← citeshttps://doi.org/10.1016/j.chemphys.2020.111049openalex-snapshot
Chain-scission degradation mechanisms during sulfonation of aromatic polymers for PEMFC applications
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113498openalex-snapshot
Enhancing anodic reaction rates in Li–air batteries using imidazolium-based geminal Dicationic ionic liquids: DFT insights into cation and anion effects
inferred← citeshttps://doi.org/10.1016/j.chemphyslip.2021.105089openalex-snapshot
Kinetic model of polyunsaturated fatty acids oxidation in micelles
inferred← citeshttps://doi.org/10.1016/j.chempr.2020.12.020openalex-snapshot
Engineering couplings for exciton transport using synthetic DNA scaffolds
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.109138openalex-snapshot
How well do implicit solvation models represent intermolecular binding energies in organic-inorganic solutions?
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.02.009openalex-snapshot
Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
inferred← citeshttps://doi.org/10.1016/j.comptc.2011.03.004openalex-snapshot
Evaluation of polarizable continuum model for the prediction of vibrational frequencies of biomimetic molecules in solution
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.01.032openalex-snapshot
Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.02.003openalex-snapshot
Theoretical study on thermochemical parameters and pKa values for fluorinated isomers of toluene
inferred← citeshttps://doi.org/10.1016/j.comptc.2016.10.018openalex-snapshot
Computational calculations of substitution pattern effects on the optical properties of benzobis(thiadiazole) derivatives as near-infrared-emitting organic compounds
inferred← citeshttps://doi.org/10.1016/j.comptc.2021.113395openalex-snapshot
Concerted versus ionic mechanisms of the α and γ extensions in uncatalyzed Mukaiyama reaction between β,γ-unsaturated bis silyl ketene acetal and benzaldehyde: A DFT study
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2017.02.072openalex-snapshot
Effect of triethanolamine on cement hydration toward initial setting time
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2024.139226openalex-snapshot
Enhancing flame retardancy and smoke suppression of wood via in-situ synthesis of amine-phosphotungstic acid nanoparticles with tunable shapes
inferred← citeshttps://doi.org/10.1016/j.cpc.2005.03.018openalex-snapshot
A dielectric continuum model of solvation for complex solutes
inferred← citeshttps://doi.org/10.1016/j.cplett.2011.04.092openalex-snapshot
Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.12.028openalex-snapshot
Charge transfer in trans-combretastatins
inferred← citeshttps://doi.org/10.1016/j.cplett.2022.139905openalex-snapshot
A quantum chemical study on the hydration energetics of trimethylamine N-oxide, its protonated form and tert-butanol
inferred← citeshttps://doi.org/10.1016/j.cplett.2026.142852openalex-snapshot
Quantum chemical approach for condensed-phase thermochemistry (VI): Harmonic solvation model with gaussian-charge polarizable continuum model
inferred← citeshttps://doi.org/10.1016/j.dyepig.2014.12.016openalex-snapshot
Characterisation of a series of triarylmethane dyes as light harvesters for photo-electrochemical systems
inferred← citeshttps://doi.org/10.1016/j.dyepig.2021.109872openalex-snapshot
A cyanine-type homolog of the red hair bibenzothiazine chromophore combining reversible proton-sensing with a hydrophobic-to-hydrophilic switching response
inferred← citeshttps://doi.org/10.1016/j.electacta.2024.143954openalex-snapshot
Voltammetric determination of hemagglutinin using triazolotriazine derivatives as agents for the biomolecule recognition
inferred← citeshttps://doi.org/10.1016/j.fitote.2019.05.006openalex-snapshot
Cytotoxic arylalkenyl α,β-unsaturated δ-lactones from Cryptocarya brachythyrsa
inferred← citeshttps://doi.org/10.1016/j.fitote.2025.106847openalex-snapshot
An undescribed phytyl melilotic acid ester and chromomoric acid derivatives from Artemisia anomala and their cytotoxic and anti-inflammatory activities
inferred← citeshttps://doi.org/10.1016/j.fluid.2024.114250openalex-snapshot
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2013.02.009openalex-snapshot
Copper(II) interacting with the non-steroidal antiinflammatory drug flufenamic acid: Structure, antioxidant activity and binding to DNA and albumins
inferred← citeshttps://doi.org/10.1016/j.jlumin.2019.116611openalex-snapshot
Strong fluorescence of a complex based on 2,2-dipyridyl derivative----An experimental and theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2020.112852openalex-snapshot
Exploring the effects of axial halogen substitutions of subphthalocyanine on the charge transfer nature in subPC/C60 solar cells
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2024.115926openalex-snapshot
The correlation of alkyl chain modulation and the efficiency of Y-series non-fullerene acceptor: A DFT approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123651openalex-snapshot
Study of the behavior of the 4-DASPI dye in samples of silicate hydrogel by fluorescence spectroscopy and quantum chemistry
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128966openalex-snapshot
Computational discovery of green deep eutectic solvents for sustainable acetonitrile–water separation
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.02.060openalex-snapshot
Synthesis, crystal and molecular structure, and characterization of 2-((2-aminopyridin-3-yl)methylene)-N-ethylhydrazinecarbothioamide using spectroscopic (1H and 13C NMR, FT-IR, FT-Raman, UV–Vis) and DFT methods and evaluation of its anticancer activity
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.06.064openalex-snapshot
Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.138144openalex-snapshot
Synthesis, NMR, electronic properties using DFT study and anticancer activity of 3-methyl-6-(m-tolylamine) quinazolin-4(3H)-one
inferred← citeshttps://doi.org/10.1016/j.pnsc.2017.03.003openalex-snapshot
Periodic continuum solvation model integrated with first-principles calculations for solid surfaces
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102492openalex-snapshot
Understanding molecular level properties of N(n-butyl)-N′-[p-chlorophenoxy) acetyl]urea by density functional, molecular docking and molecular dynamics computations
inferred← citeshttps://doi.org/10.1016/j.saa.2015.03.123openalex-snapshot
Spectroscopic and electrochemical studies of the interaction between oleuropein, the major bio-phenol in olives, and salmon sperm DNA
inferred← citeshttps://doi.org/10.1016/j.saa.2019.118008openalex-snapshot
On the physical-chemical nature of solvent polarizability and dipolarity
inferred← citeshttps://doi.org/10.1016/j.saa.2025.125995openalex-snapshot
Experimental and computational insights into the electronic structures and absorption-emission characteristics of coumarin, C-6H, C-153, and C-343 dyes
inferred← citeshttps://doi.org/10.1016/j.saa.2025.126693openalex-snapshot
Comprehensive PCM and QM/MM-MD investigation of absorption and emission properties in N-methylindoles
inferred← citeshttps://doi.org/10.1016/j.seppur.2024.129144openalex-snapshot
High-throughput computational screening for optimal solvents in methyl 2-hydroxyisobutyrate-water separation
inferred← citeshttps://doi.org/10.1016/j.talanta.2017.09.004openalex-snapshot
Evaluation of electrochemical, UV/VIS and Raman spectroelectrochemical detection of Naratriptan with screen-printed electrodes
inferred← citeshttps://doi.org/10.1016/j.tet.2010.11.104openalex-snapshot
Synthetic scope, computational chemistry and mechanism of a base induced 5-endo cyclization of benzyl alkynyl sulfides
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.04.045openalex-snapshot
Computational study of the alkaline hydrolysis of acetanilide
inferred← citeshttps://doi.org/10.1016/j.watres.2022.118235openalex-snapshot
In-situ quantitative monitoring the organic contaminants uptake onto suspended microplastics in aquatic environments
inferred← citeshttps://doi.org/10.1016/s0022-2836(03)00658-2openalex-snapshot
Insights into the Regioselectivity and RNA-binding Affinity of HIV-1 Nucleocapsid Protein from Linear-scaling Quantum Methods
inferred← citeshttps://doi.org/10.1016/s0065-3233(03)66002-xopenalex-snapshot
Force Fields for Protein Simulations
inferred← citeshttps://doi.org/10.1016/s0959-440x(00)00197-4openalex-snapshot
Macromolecular electrostatics: continuum models and their growing pains
inferred← citeshttps://doi.org/10.1021/acs.biochem.4c00594openalex-snapshot
Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity
inferred← citeshttps://doi.org/10.1021/acs.chemmater.1c02556openalex-snapshot
Mapping the Origins of Surface- and Chemistry-Dependent Doping Trends in III–V Quantum Dots with Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00675openalex-snapshot
Implicit Solvation Methods for Catalysis at Electrified Interfaces
inferred← citeshttps://doi.org/10.1021/acs.est.6b03219openalex-snapshot
Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c02744openalex-snapshot
CO 2 Utilization through Reaction with Alcohols: A Quantum Chemical Study
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01320openalex-snapshot
Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01645openalex-snapshot
Structures and Free Energies of Cerium Ions in Acidic Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c02366openalex-snapshot
Multinuclear 2‑(Quinolin-2-yl)quinoxaline-Coordinated Iridium(III) Complexes Tethered by Carbazole Derivatives: Synthesis and Photophysics
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c01083openalex-snapshot
Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c02649openalex-snapshot
Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03346openalex-snapshot
Electronic Structure of Ru26+ Complexes with Electron-Rich Anilinopyridinate Ligands
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.1c03376openalex-snapshot
Computational Scaling Relationships Predict Experimental Activity and Rate-Limiting Behavior in Homogeneous Water Oxidation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c03391openalex-snapshot
Analyzing Structure–Activity Variations for Mn–Carbonyl Complexes in the Reduction of CO2 to CO
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c02113openalex-snapshot
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L612– Nanocage
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c05316openalex-snapshot
Unraveling the Mechanism of Circularly Polarized Thermally Activated Delayed Fluorescence (CP-TADF) in Chiral Two-Coordinated Cu(I) Emitters: A Comprehensive Theoretical Exploration
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c02591openalex-snapshot
Speciation of Chlorido Complexes of Rhodium(III) in Ethylene Glycol
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01472openalex-snapshot
Multifunctional Cationic Iridium(III) Complexes Bearing 2-Aryloxazolo[4,5-f][1,10]phenanthroline (N^N) Ligand: Synthesis, Crystal Structure, Photophysics, Mechanochromic/Vapochromic Effects, and Reverse Saturable Absorption
inferred← citeshttps://doi.org/10.1021/acs.jafc.0c02885openalex-snapshot
Lignans and Neolignans with Antioxidant and Human Cancer Cell Proliferation Inhibitory Activities from Cinnamomum bejolghota Confirm Its Functional Food Property
inferred← citeshttps://doi.org/10.1021/acs.jced.5b00483openalex-snapshot
Reparameterization of COSMO-SAC for Phase Equilibrium Properties Based on Critically Evaluated Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00885openalex-snapshot
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00234openalex-snapshot
Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01064openalex-snapshot
Multiscale Modeling of Phosphate···π Contacts in RNA U-Turns Exposes Differences between Quantum-Chemical and AMBER Force Field Descriptions
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02175openalex-snapshot
Refinement of Atomic Polarizabilities for a Polarizable Gaussian Multipole Force Field with Simultaneous Considerations of Both Molecular Polarizability Tensors and In-Solution Electrostatic Potentials
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01792openalex-snapshot
BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States.
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00144openalex-snapshot
Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00462openalex-snapshot
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00565openalex-snapshot
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00753openalex-snapshot
Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01040openalex-snapshot
Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01267openalex-snapshot
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00974openalex-snapshot
Quantum Simulation of Molecules in Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01277openalex-snapshot
Altered Mechanisms for Acid-Catalyzed RNA Cleavage and Isomerization Reactions Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00361openalex-snapshot
Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01018openalex-snapshot
Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00052openalex-snapshot
Consistent Analytical Second Derivatives of the Kohn–Sham DFT Energy in the Framework of the Conductor-Like Screening Model through Gaussian Charge Distributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00064openalex-snapshot
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00602openalex-snapshot
First and Second Reductions in an Aprotic Solvent: Comparing Computational and Experimental One-Electron Reduction Potentials for 345 Quinones
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01473openalex-snapshot
Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01502openalex-snapshot
An Integral-Direct GOSTSHYP Algorithm for the Computation of High Pressure Effects on Molecular and Electronic Structure
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01665openalex-snapshot
Testing a Heterogeneous Polarizable Continuum Model against Exact Poisson Boundary Conditions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00370openalex-snapshot
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00620openalex-snapshot
Generalized Born and Explicit Solvent Models for Free Energy Calculations in Organic Solvents: Cyclodextrin Dimerization
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00949openalex-snapshot
Multigrid-Based Methodology for Implicit Solvation Models in Periodic DFT
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01368openalex-snapshot
Recent Improvements to the NWChem COSMO Module
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01053openalex-snapshot
Time-Resolved X-ray Photoelectron Spectroscopy: Probing Bond Order Rearrangements during Ultrafast Excited-State Intramolecular Proton Transfer
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c01330openalex-snapshot
Enerzyme: An Efficient Reactive Neural Network Potential Training Framework for Enzyme Cluster Models with Application to Methyltransferases
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01274openalex-snapshot
DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c00042openalex-snapshot
Iridoid Constituents of Viburnum brachybotryum
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.2c00279openalex-snapshot
Complex Flavanones from Cryptocarya metcalfiana and Structural Revision of Oboflavanone A
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b00567openalex-snapshot
Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus
inferred← citeshttps://doi.org/10.1021/acs.joc.0c01520openalex-snapshot
Proton-Sensitive Free-Radical Dimer Evolution Is a Critical Control Point for the Synthesis of Δ2,2′-Bibenzothiazines
inferred← citeshttps://doi.org/10.1021/acs.joc.3c02230openalex-snapshot
Iodine-Catalyzed Radical C–H Amination of Nonaromatic Imidazole Oxides: Access to Cyclic α-Aminonitrones
inferred← citeshttps://doi.org/10.1021/acs.joc.4c00394openalex-snapshot
Copper-Catalyzed One-Pot Synthesis of Thiazolidin-2-imines
showing the first 200 of 475 · page through all 475
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.