Research graph
References from Computational Investigations of Position-Specific Vapor Pressure Isotope Effects in Ethanol─Toward More Powerful Isotope Models for Food Forensics. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
External reference
Alcoholic beverages I─wine
10.1201/9781315151649-8 · 2017 · External reference
Site-specific and multielement approach to the determination of liquid-vapor isotope fractionation parameters: the case of alcohols
10.1021/j100384a056 · 1990 · External reference
Influence of the distillation step on the ratios of stable isotopes of ethanol in cherry brandies
10.1021/jf052043a · 2006 · External reference
XII. Note on the vapour pressure and affinity of isotopes
10.1080/14786440708635937 · 1919 · External reference
Unresolved reference
2010 · External reference
Separation of stable isotopes─an overview
2002 · External reference
Vapor pressure isotope effects in halogenated organic compounds and alcohols dissolved in water
10.1021/acs.analchem.6b02597 · 2016 · External reference
Accurate quantitative 13C NMR Spectroscopy: repeteability over time of site specific 13C isotope ratio determination
10.1021/ac070826k · 2007 · External reference
Precise and accurate quantitative 13C NMR with reduced experimental time
10.1016/j.talanta.2006.05.075 · 2007 · External reference
Unexpected fractionation in site-specific 13C isotopic distribution detected by quantitative 13C NMR at natural abundance
10.1021/ja0771181 · 2008 · External reference
Insights into mechanistic models for evaporation of organic liquids in the environment obtained by position-specific carbon isotope analysis
10.1021/acs.est.5b03280 · 2015 · External reference
Position specific 13C fractionation during liquid-vapor transition correlated to the strength of intermolecular interaction in the liquid phase
10.1021/acs.jpcb.7b00971 · 2017 · External reference
Determination of multiple equilibrium isotopic fractionation factors at natural abundance in liquid-vapor transitions of organic molecules
10.1021/jp013522p · 2002 · External reference
Isotopic fractionation – chemical vs. environmental perspective
10.1071/en11110 · 2012 · External reference
Study of the influence of alcoholic fermentation and distillation on the oxygen-18/oxygen-16 isotope ratio of ethanol
10.1021/jf0516686 · 2006 · External reference
A site-specific and multieiement approach to the determination of liquid-vapor isotope fractionation parameters. The case of alcohols
10.1021/j100384a056 · 1990 · External reference
Oxygen isotopes in nitrite: analysis, calibration, and equilibration
10.1021/ac061598h · 2007 · External reference
Site-specific and multielement approach to the determination of liquid-vapor isotope fractionation parameters: the case of alcohols
10.1021/j100384a056 · 1990 · External reference
Influence of the distillation step on the ratios of stable isotopes of ethanol in cherry brandies
10.1021/jf052043a · 2006 · External reference
A second generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules
10.1021/ja00124a002 · 1995 · External reference
DREIDING: a generic force field for molecular simulations
10.1021/j100389a010 · 1990 · External reference
Partial Hessian vibrational analysis: vapour pressure isotope effects and their relation with non-covalent interactions
2020 · External reference
Can path integral molecular dynamics make a good approximation for vapor pressure isotope effects prediction for organic solvents? A comparison to ONIOM QM/MM and QM cluster calculation
10.1021/acs.jpcb.8b03444 · 2018 · External reference
Vapour pressure isotope effect on evaporation from pure organic phases - a PIMD approach
External reference
Both configuration and QM region size matter: Zinc stability in QM/MM models of DNA methyltransferase
10.1021/acs.jctc.0c00153 · 2020 · External reference
Hydrogen bonding in the liquid state of the linear alcohols: Molecular dynamics and thermodynamics
10.1021/acs.jpcb.0c01199 · 2020 · External reference
The structure of liquid ethanol: A neutron diffraction and molecular dynamics study
10.1063/1.481160 · 2000 · External reference
Fractionation in position-specific isotope composition during vaporization of environmental pollutants measured with isotope ratio monitoring by 13C nuclear magnetic resonance spectrometry
10.1016/j.envpol.2015.05.047 · 2015 · External reference
Influence of Dielectric Environment upon Isotope Effects on Glycoside Heterolysis: Computational Evaluation and Atomic Hessian Analysis
10.1021/jacs.9b11988 · 2020 · External reference
Validity of some approximation procedures used in the theoretical calculation of isotope effects
10.1351/pac196408030225 · 1964 · External reference
Simplified procedure for the theoretical calculation of isotope effects involving large molecules
10.1063/1.1727463 · 1966 · External reference
Kinetic isotope effects from QM/MM subset Hessians: “Cut-Off” analysis for SN2 methyl transfer in solution
10.1021/ct200771t · 2012 · External reference
Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules
10.1039/c9cp02975c · 2019 · External reference
Packmol: A package for building initial configurations for molecular dynamics simulations
10.1002/jcc.21224 · 2009 · External reference
Unresolved reference
External reference
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
10.1002/1096-987x(200009)21:12<1049::aid-jcc3>3.0.co;2-f · 2000 · External reference
Unresolved reference
External reference
A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives
10.1016/s0166-1280(98)00475-8 · 1999 · External reference
Unresolved reference
External reference
Density-functional thermochemistry. III. The role of exact exchange
10.1063/1.464913 · 1993 · External reference
Improving the accuracy ofh Meta-GGA density functionals by range separation
10.1021/jz201170d · 2011 · External reference
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
10.1063/1.475007 · 1997 · External reference
Systematic optimization of long-range corrected hybrid density functionals
10.1063/1.2834918 · 2008 · External reference
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
10.1039/b810189b · 2008 · External reference
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
10.1039/b508541a · 2005 · External reference
Self-Consistent molecular orbital methods. 9. Extended Gaussian-type basis for molecular-orbital studies of organic molecules
10.1063/1.1674902 · 1971 · External reference
Contracted Gaussian-basis sets for molecular calculations. 1. 2nd row atoms, Z=11-18
10.1063/1.438980 · 1980 · External reference
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
10.1063/1.456153 · 1989 · External reference
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
10.1063/1.1480445 · 2002 · External reference
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
10.1002/jcc.10189 · 2003 · External reference
Universal solvation model based on solute electron density and a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
10.1021/jp810292n · 2009 · External reference
Calculation of equilibrium constants for isotopic exchange reactions
10.1063/1.1746492 · 1947 · External reference
Unresolved reference
1960 · External reference
ISOEFF98. A program for studies of isotope effects using Hessian modifications
10.1023/a:1019173509273 · 1999 · External reference
