Citation Impact
Citing Papers
Compilation of Henry's law constants (version 4.0) for water as solvent
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PACKMOL : A package for building initial configurations for molecular dynamics simulations
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Mechanochemistry: opportunities for new and cleaner synthesis
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Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator
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One Century of Aryne Chemistry
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SAMPL4, a blind challenge for computational solvation free energies: the compounds considered
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High rate and stable cycling of lithium metal anode
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Thermodynamic Modeling of Organic Carbonates for Lithium Batteries
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CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge
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Working fluids for high-temperature organic Rankine cycles
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Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
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Structure and Nanostructure in Ionic Liquids
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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The Energetics of Aromatic Hydrocarbons: An Experimental Thermochemical Perspective
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18,18′-Dihexyl[9,9′]biphenanthro[9,10-b]triphenylene: Construction and Consequences of a Profoundly Hindered Aryl−Aryl Single Bond
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Chemical compositions of improved model asphalt systems for molecular simulations
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CHEM21 selection guide of classical- and less classical-solvents
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Isobaric vapor–liquid equilibria of alkyl carbonates with alcohols
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Battery Separators
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Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
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Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules
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Graphenes as Potential Material for Electronics
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Computational Study on the Solubility of Lithium Salts Formed on Lithium Ion Battery Negative Electrode in Organic Solvents
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Phase change materials, their synthesis and application in textiles—a review
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A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks
2013 StandoutNobel
A centrifuge method to determine the solid–liquid phase behavior of eutectic mixtures
2018
New advances in nanographene chemistry
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Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon
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Carboxylate-Assisted Transition-Metal-Catalyzed C−H Bond Functionalizations: Mechanism and Scope
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Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
2009
Thermochemistry on the Solid State Coordination Compounds M(Nic)2 · H2O(s) (M = Mn and Mg, Nic = Nicotinate)
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“Water-in-salt” electrolyte enables high-voltage aqueous lithium-ion chemistries
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Semiempirical hybrid density functional with perturbative second-order correlation
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Carbon capture and conversion using metal–organic frameworks and MOF-based materials
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Efficient DLPNO–CCSD(T)-Based Estimation of Formation Enthalpies for C-, H-, O-, and N-Containing Closed-Shell Compounds Validated Against Critically Evaluated Experimental Data
2017
Electronic Interactions in Aryne Biradicals. Ab Initio Calculations of the Structures, Thermochemical Properties, and Singlet−Triplet Splittings of the Didehydronaphthalenes
1998
Chemically Authentic Surrogate Mixture Model for the Thermophysical Properties of a Coal-Derived Liquid Fuel
2008
Solvent Decompositions and Physical Properties of Decomposition Compounds in Li-Ion Battery Electrolytes Studied by DFT Calculations and Molecular Dynamics Simulations
2005
Thermodynamic Properties of Mixtures Containing Ionic Liquids. 7. Activity Coefficients of Aliphatic and Aromatic Esters and Benzylamine in 1-Methyl-3-ethylimidazolium Bis(trifluoromethylsulfonyl) Imide Using the Transpiration Method
2005
Deep Eutectic Solvents: A Review of Fundamentals and Applications
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Remarkable patterns of surface water ordering around polarized buckminsterfullerene
2011 StandoutNobel
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
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Phase equilibria and pVT predictions for alkyl carbonate + n-alkane systems using equations of state
2003
Organic Carbonates as Solvents in Synthesis and Catalysis
2010 Standout
A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods
2000
Properties and Structure of Aromatic Ester Solvents
2007
Thermal energy storage for low and medium temperature applications using phase change materials – A review
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The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling
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Vapour pressure and enthalpy of vaporization of aliphatic dialkyl carbonates
2008
CO2 capture from hot stove gas in steel making process
2010
Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation
1991
Lithium ion transport through nonaqueous perfluoroionomeric membranes
2002
Charge Transport in Organic Semiconductors
2007 Standout
Organic Carbonates: Experiment and ab Initio Calculations for Prediction of Thermochemical Properties
2008
Development of an all-atom force field for heterocycles. Properties of liquid pyridine and diazenes
1998
Electrode/Electrolyte Interface of Composite α-Li3V2(PO4)3 Cathodes in a Nonaqueous Electrolyte for Lithium Ion Batteries and the Role of the Carbon Additive
2015 StandoutNobel
Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization
2005 Standout
Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6
2009
Joule−Thomson Inversion Curves and Third Virial Coefficients for Pure Fluids from Molecular-Based Models
2008
Temperature dependences of limiting activity coefficients and Henry's law constants for N-methylpyrrolidone, pyridine, and piperidine in water
2009
Recent progress in the development of diesel surrogate fuels
2010 Standout
Coal ash composition as a function of feedstock composition
1999
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
2015 Standout
Heat Capacity of Liquids: Critical Review and Recommended Values. Supplement I
2001
Solubility of Lithium Salts Formed on the Lithium-Ion Battery Negative Electrode Surface in Organic Solvents
2009
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes
2004
Kinetics of mineral matter transformation during coal combustion1
2002 Standout
Thermodynamics of aqueous potassium carbonate, piperazine, and carbon dioxide
2004
Works of S.E. Knipmeyer being referenced
キシレン異性化における熱力学的平衡 1 p‐キシレンの熱力学的性質
1997
High-temperature enthalpy and critical property measurements using a differential scanning calorimeter
1989
Vapor Pressure, Heat Capacity, and Density along the Saturation Line: Measurements for Benzenamine, Butylbenzene,sec-Butylbenzene,tert-Butylbenzene, 2,2-Dimethylbutanoic Acid, Tridecafluoroheptanoic Acid, 2-Butyl-2-ethyl-1,3-propanediol, 2,2,4-Trimethyl-1,3-pentanediol, and 1-Chloro-2-propanol
2002
The thermodynamic properties of biphenyl
1989
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for 2-Aminoisobutyric Acid (2-Methylalanine), Acetic Acid, (Z)-5-Ethylidene-2-norbornene, Mesityl Oxide (4-Methyl-3-penten-2-one), 4-Methylpent-1-ene, 2,2‘-Bis(phenylthio)propane, and Glycidyl Phenyl Ether (1,2-Epoxy-3-phenoxypropane)
1997
Thermodynamic Equilibria in Xylene Isomerization. 1. The Thermodynamic Properties ofp-Xylene
1997
Heat capacities, enthalpy increments, and derived thermodynamic functions for pyrazine between the temperatures 5K and 380K
2003
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for trans-Methyl Cinnamate, α-Methyl Cinnamaldehyde, Methyl Methacrylate, 1-Nonyne, Trimethylacetic Acid, Trimethylacetic Anhydride, and Ethyl Trimethyl Acetate
2002
Vapor Pressure of Acetophenone, (±)-1,2-Butanediol, (±)-1,3-Butanediol, Diethylene Glycol Monopropyl Ether, 1,3-Dimethyladamantane, 2-Ethoxyethyl Acetate, Ethyl Octyl Sulfide, and Pentyl Acetate
1996
Measurements of Vapor Pressure, Heat Capacity, and Density along the Saturation Line for Cyclopropane Carboxylic Acid, N,N-Diethylethanolamine, 2,3-Dihydrofuran, 5-Hexen-2-one, Perfluorobutanoic Acid, and 2-Phenylpropionaldehyde
2002
The thermodynamic properties of dibenzofuran
1990
The thermodynamic properties of 4,5,9,10-tetrahydropyrene and of 1,2,3,6,7,8-hexahydropyrene
1993
The thermodynamic properties of benzothiazole and benzoxazole
1992
Heat capacities, enthalpy increments, phase transitions, and derived thermodynamic functions for the condensed phases of bicyclohexyl between the temperatures 6 K and 440 K
1998
Vapor Pressure, Heat Capacity, and Density along the Saturation Line, Measurements for Cyclohexanol, 2-Cyclohexen-1-one, 1,2-Dichloropropane, 1,4-Di-tert-butylbenzene, (±)-2-Ethylhexanoic Acid, 2-(Methylamino)ethanol, Perfluoro-n-heptane, and Sulfolane
1997
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Cyclohexene, Phthalan (2,5-Dihydrobenzo-3,4-furan), Isoxazole, Octylamine, Dioctylamine, Trioctylamine, Phenyl Isocyanate, and 1,4,5,6-Tetrahydropyrimidine
1996
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for 1,4-Diisopropylbenzene, 1,2,4,5-Tetraisopropylbenzene, Cyclohexanone Oxime, Dimethyl Malonate, Glutaric Acid, and Pimelic Acid
2002
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Methyl Benzoate, Ethyl Benzoate, (R)-(+)-Limonene, tert-Amyl Methyl Ether, trans-Crotonaldehyde, and Diethylene Glycol
2002
Measurements of Vapor Pressure, Heat Capacity, and Density along the Saturation Line for ε-Caprolactam, Pyrazine, 1,2-Propanediol, Triethylene Glycol, Phenyl Acetylene, and Diphenyl Acetylene
2002
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Dicyclohexyl Sulfide, Diethylenetriamine, Di-n-octyl Sulfide, Dimethyl Carbonate, Piperazine, Hexachloroprop-1-ene, Tetrakis(dimethylamino)ethylene,N,N‘-Bis-(2-hydroxyethyl)ethylenediamine, and 1,2,4-Triazolo[1,5-a]pyrimidine
1997
Thermodynamic properties of pyridine—I. Vapor pressures, high-temperature heat capacities, densities, critical properties, derived thermodynamic functions, vibrational assignment, and derivation of recommended values
1996
Vapor pressures, high-temperature heat capacities, critical properties, derived thermodynamic functions, and barriers to methyl-group rotation, for the six dimethylpyridines
1995
Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for Butyl Vinyl Ether, 1,2-Dimethoxyethane, Methyl Glycolate, Bicyclo[2.2.1]hept-2-ene, 5-Vinylbicyclo[2.2.1]hept-2-ene, trans-Azobenzene, Butyl Acrylate, Di-tert-butyl Ether, and Hexane-1,6-diol
1996
Vapor Pressure, Heat Capacity, and Density along the Saturation Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Triethylbenzene, Pentafluorophenol, 4-tert-Butylcatechol, α-Methylstyrene, andN,N‘-Bis(2-hydroxyethyl)ethylenediamine
1997
The thermodynamic properties to the temperature 700 K of naphthalene and of 2,7-dimethylnaphthalene
1993
Reconciliation of calorimetrically and spectroscopically derived standard entropies for the six dimethylpyridines between the temperatures 250 K and 650 K: a stringent test of thermodynamic consistency
1998