Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Calculating Free Energy Changes in Continuum Solvation Models

Abstract

We recently showed for a large dataset of pKas and reduction potentials that free energies calculated directly within the SMD continuum model compares very well with corresponding thermodynamic cycle calculations in both aqueous and organic solvents (Phys. Chem. Chem. Phys. 2015, 17, 2859). In this paper, we significantly expand the scope of our study to examine the suitability of this approach for the calculation of general solution phase kinetics and thermodynamics, in conjunction with several commonly used solvation models (SMDM062X, SMD-HF, CPCM-UAKS, and CPCM-UAHF) for a broad range of systems and reaction types. This includes cluster-continuum schemes for pKa calculations, as well as various neutral, radical and ionic reactions such as enolization, cycloaddition, hydrogen and chlorine atom transfer, and bimolecular SN2 and E2 reactions. On the basis of this benchmarking study, we conclude that the accuracies of both approaches are generally very similar – the mean errors for Gibbs free energy changes of neutral and ionic reactions are approximately 5 kJ mol-1 and 25 kJ mol-1 respectively. In systems where there are significant structural changes due to solvation, as is the case for certain ionic transition states and amino acids, the direct approach generally afford free energy changes that aremore » in better agreement with experiment. The results indicate that when appropriate combinations of electronic structure methods are employed, the direct approach provides a reliable alternative to the thermodynamic cycle calculations of solution phase kinetics and thermodynamics across a broad range of organic reactions.« less

Authors:
 [1];  [2]
+ Show Author Affiliations
  1. Agency for Science, Technology and Research (Singapore). Inst. of High Performance Computing; Yale Univ., New Haven, CT (United States). Dept. of Chemistry
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1335434
Report Number(s):
BNL-112093-2016-JA
Journal ID: ISSN 1520-6106; R&D Project: CO026; KC0304030
Grant/Contract Number:  
SC00112704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 120; Journal Issue: 7; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ho, Junming, and Ertem, Mehmed Z. Calculating Free Energy Changes in Continuum Solvation Models. United States: N. p., 2016. Web. doi:10.1021/acs.jpcb.6b00164.
Copy to clipboard
Ho, Junming, & Ertem, Mehmed Z. Calculating Free Energy Changes in Continuum Solvation Models. United States. https://doi.org/10.1021/acs.jpcb.6b00164
Copy to clipboard
Ho, Junming, and Ertem, Mehmed Z. Sat . "Calculating Free Energy Changes in Continuum Solvation Models". United States. https://doi.org/10.1021/acs.jpcb.6b00164. https://www.osti.gov/servlets/purl/1335434.
Copy to clipboard
@article{osti_1335434,
title = {Calculating Free Energy Changes in Continuum Solvation Models},
author = {Ho, Junming and Ertem, Mehmed Z.},
abstractNote = {We recently showed for a large dataset of pKas and reduction potentials that free energies calculated directly within the SMD continuum model compares very well with corresponding thermodynamic cycle calculations in both aqueous and organic solvents (Phys. Chem. Chem. Phys. 2015, 17, 2859). In this paper, we significantly expand the scope of our study to examine the suitability of this approach for the calculation of general solution phase kinetics and thermodynamics, in conjunction with several commonly used solvation models (SMDM062X, SMD-HF, CPCM-UAKS, and CPCM-UAHF) for a broad range of systems and reaction types. This includes cluster-continuum schemes for pKa calculations, as well as various neutral, radical and ionic reactions such as enolization, cycloaddition, hydrogen and chlorine atom transfer, and bimolecular SN2 and E2 reactions. On the basis of this benchmarking study, we conclude that the accuracies of both approaches are generally very similar – the mean errors for Gibbs free energy changes of neutral and ionic reactions are approximately 5 kJ mol-1 and 25 kJ mol-1 respectively. In systems where there are significant structural changes due to solvation, as is the case for certain ionic transition states and amino acids, the direct approach generally afford free energy changes that are in better agreement with experiment. The results indicate that when appropriate combinations of electronic structure methods are employed, the direct approach provides a reliable alternative to the thermodynamic cycle calculations of solution phase kinetics and thermodynamics across a broad range of organic reactions.},
doi = {10.1021/acs.jpcb.6b00164},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 7,
volume = 120,
place = {United States},
year = {Sat Feb 27 00:00:00 EST 2016},
month = {Sat Feb 27 00:00:00 EST 2016}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcb.6b00164
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 125 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

A review of methods for the calculation of solution free energies and the modelling of systems in solution
journal, January 2015

  • Skyner, R. E.; McDonagh, J. L.; Groom, C. R.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 9
  • DOI: 10.1039/C5CP00288E

Quantum Mechanical Continuum Solvation Models
journal, August 2005

  • Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
  • Chemical Reviews, Vol. 105, Issue 8
  • DOI: 10.1021/cr9904009

Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics
journal, August 1999

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Chemical Reviews, Vol. 99, Issue 8
  • DOI: 10.1021/cr960149m

G ENERALIZED B ORN M ODELS OF M ACROMOLECULAR S OLVATION E FFECTS
journal, October 2000

Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
journal, November 2000

  • Orozco, Modesto; Luque, F. Javier
  • Chemical Reviews, Vol. 100, Issue 11
  • DOI: 10.1021/cr990052a

First Principles Prediction of The Propagation Rate Coefficients of Acrylic and Vinyl Esters: Are We There Yet?
journal, November 2009

  • Lin, Ching Yeh; Izgorodina, Ekaterina I.; Coote, Michelle L.
  • Macromolecules, Vol. 43, Issue 1
  • DOI: 10.1021/ma902049g

Ab initio transition state theory for polar reactions in solution
journal, January 2010

First principles modelling of free-radical polymerisation kinetics
journal, September 2013

A universal approach for continuum solvent pK a calculations: are we there yet?
journal, November 2009

First-principles prediction of acidities in the gas and solution phase: First principles prediction of acidities
journal, March 2011

  • Ho, Junming; Coote, Michelle L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 5
  • DOI: 10.1002/wcms.43

Computational Approaches for the Prediction of pKa Values
reference-book, January 2013

Electrochemical reactivities of pyridinium in solution: consequences for CO2 reduction mechanisms
journal, January 2013

  • Keith, John A.; Carter, Emily A.
  • Chemical Science, Vol. 4, Issue 4
  • DOI: 10.1039/c3sc22296a

Computation of p K a from Dielectric Continuum Theory
journal, August 2002

  • Chipman, Daniel M.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 32
  • DOI: 10.1021/jp020847c

Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
journal, February 2002

  • Klicić, Jasna J.; Friesner, Richard A.; Liu, Shi-Yi
  • The Journal of Physical Chemistry A, Vol. 106, Issue 7
  • DOI: 10.1021/jp012533f

Thermodynamic cycles and the calculation of pKa
journal, January 2003

Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants
journal, February 2006

  • Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 7
  • DOI: 10.1021/jp055336f

Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete–Continuum Solvation Models
journal, May 2012

  • Marenich, Aleksandr V.; Ding, Wendu; Cramer, Christopher J.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 11
  • DOI: 10.1021/jz300416r

On the Accuracy of Calculated Reduction Potentials of Selected Group 8 (Fe, Ru, and Os) Octahedral Complexes
journal, August 2013

  • Rulíšek, Lubomír
  • The Journal of Physical Chemistry C, Vol. 117, Issue 33
  • DOI: 10.1021/jp406772u

Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds
journal, October 2013

  • Guerard, Jennifer J.; Arey, J. Samuel
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct4004433

One-Electron Reduction Potential for Oxygen- and Sulfur-Centered Organic Radicals in Protic and Aprotic Solvents
journal, November 2005

  • Schmidt am Busch, Marcel; Knapp, Ernst-Walter
  • Journal of the American Chemical Society, Vol. 127, Issue 45
  • DOI: 10.1021/ja0526923

Computing Redox Potentials in Solution:  Density Functional Theory as A Tool for Rational Design of Redox Agents
journal, August 2002

  • Baik, Mu-Hyun; Friesner, Richard A.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 32
  • DOI: 10.1021/jp025853n

Computational Prediction of One-Electron Reduction Potentials and Acid Dissociation Constants for Guanine Oxidation Intermediates and Products
journal, August 2013

  • Psciuk, Brian T.; Schlegel, H. Bernhard
  • The Journal of Physical Chemistry B, Vol. 117, Issue 32
  • DOI: 10.1021/jp4062412

Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases
journal, September 2012

  • Psciuk, Brian T.; Lord, Richard L.; Munk, Barbara H.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 12
  • DOI: 10.1021/ct300550x

Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
journal, January 2015

  • Jensen, Jan H.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 19
  • DOI: 10.1039/C5CP00628G

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
journal, July 2012

Predicting pKa in Implicit Solvents: Current Status and Future Directions
journal, January 2014

  • Ho, Junming
  • Australian Journal of Chemistry, Vol. 67, Issue 10
  • DOI: 10.1071/CH14040

Comment on the Correct Use of Continuum Solvent Models
journal, December 2010

  • Ho, Junming; Klamt, Andreas; Coote, Michelle L.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 51
  • DOI: 10.1021/jp107136j

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
journal, December 2011

  • Ribeiro, Raphael F.; Marenich, Aleksandr V.; Cramer, Christopher J.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 49
  • DOI: 10.1021/jp205508z

Gaussian-3 theory using reduced Mo/ller-Plesset order
journal, March 1999

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 110, Issue 10
  • DOI: 10.1063/1.478385

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
journal, February 1999

  • Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.
  • The Journal of Chemical Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.477924

Are thermodynamic cycles necessary for continuum solvent calculation of pK a s and reduction potentials?
journal, January 2015

  • Ho, Junming
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 4
  • DOI: 10.1039/C4CP04538F

Theoretical p K a calculations with continuum model solvents, alternative protocols to thermodynamic cycles
journal, May 2014

  • Casasnovas, Rodrigo; Ortega-Castro, Joaquin; Frau, Juan
  • International Journal of Quantum Chemistry, Vol. 114, Issue 20
  • DOI: 10.1002/qua.24699

Isodesmic reaction for pK a calculations of common organic molecules
journal, December 2012

  • Sastre, Sebastián; Casasnovas, Rodrigo; Muñoz, Francisco
  • Theoretical Chemistry Accounts, Vol. 132, Issue 2
  • DOI: 10.1007/s00214-012-1310-z

G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry
journal, March 2003

  • Henry, David J.; Sullivan, Michael B.; Radom, Leo
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1544731

Explicit Solvation Shell Model and Continuum Solvation Models for Solvation Energy and p K a Determination of Amino Acids
journal, October 2013

  • Gupta, Mayuri; da Silva, Eirik F.; Svendsen, Hallvard F.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400459y

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
journal, August 2008

  • Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard III, William A.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 32
  • DOI: 10.1021/jp802665d

p K a Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical Procedures
journal, January 2009

  • Ho, Junming; Coote, Michelle L.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 2
  • DOI: 10.1021/ct800335v

Equilibrium constants for enolization in solution by computation alone: EQUILIBRIUM CONSTANTS FOR ENOLIZATION IN SOLUTION BY COMPUTATION
journal, July 2013

  • Guthrie, J. Peter; Povar, Igor
  • Journal of Physical Organic Chemistry, Vol. 26, Issue 12
  • DOI: 10.1002/poc.3168

Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions
journal, June 2013

  • Ho, Junming; Zheng, Jingjing; Meana-Pañeda, Rubén
  • The Journal of Organic Chemistry, Vol. 78, Issue 13
  • DOI: 10.1021/jo400927y

Determining the Transition-State Structure for Different S N 2 Reactions Using Experimental Nucleophile Carbon and Secondary α-Deuterium Kinetic Isotope Effects and Theory
journal, September 2008

  • Westaway, Kenneth C.; Fang, Yao-ren; MacMillar, Susanna
  • The Journal of Physical Chemistry A, Vol. 112, Issue 41
  • DOI: 10.1021/jp804237g

How Alkyl Halide Structure Affects E2 and S N 2 Reaction Barriers: E2 Reactions Are as Sensitive as S N 2 Reactions
journal, January 2014

  • Rablen, Paul R.; McLarney, Brett D.; Karlow, Brandon J.
  • The Journal of Organic Chemistry, Vol. 79, Issue 3
  • DOI: 10.1021/jo4026644

Accurate prediction of rate constants of Diels–Alder reactions and application to design of Diels–Alder ligation
journal, January 2012

  • Tang, Shi-Ya; Shi, Jing; Guo, Qing-Xiang
  • Organic & Biomolecular Chemistry, Vol. 10, Issue 13
  • DOI: 10.1039/c2ob07079k

First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium
journal, December 2008

  • Lobachevsky, Sofia; Schiesser, Carl H.; Lin, Ching Yeh
  • The Journal of Physical Chemistry A, Vol. 112, Issue 51
  • DOI: 10.1021/jp806535z

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n

Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules
journal, October 2004

  • Takano, Yu; Houk, K. N.
  • Journal of Chemical Theory and Computation, Vol. 1, Issue 1
  • DOI: 10.1021/ct049977a

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
journal, August 1997

  • Barone, Vincenzo; Cossi, Maurizio; Tomasi, Jacopo
  • The Journal of Chemical Physics, Vol. 107, Issue 8
  • DOI: 10.1063/1.474671

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Coupled-cluster theory for the polarizable continuum model. III. A response theory for molecules in solution
journal, January 2012

  • Cammi, R.
  • International Journal of Quantum Chemistry, Vol. 112, Issue 13
  • DOI: 10.1002/qua.23271

Gibbs energy of solvation of organic ions in aqueous and dimethyl sulfoxide solutions
journal, March 2002

  • Pliego Jr, Josefredo R.; Riveros, José M.
  • Physical Chemistry Chemical Physics, Vol. 4, Issue 9
  • DOI: 10.1039/b109595a

Ionization potentials and electron affinities in aqueous solution
journal, October 1986

  • Pearson, Ralph G.
  • Journal of the American Chemical Society, Vol. 108, Issue 20
  • DOI: 10.1021/ja00280a002

Comment on “Accurate Experimental Values for the Free Energies of Hydration of H + , OH - , and H 3 O + ”
journal, December 2005

  • Camaioni, Donald M.; Schwerdtfeger, Christine A.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 47
  • DOI: 10.1021/jp054088k

Reducing the Cost, Smell, and Toxicity of the Barton Reductive Decarboxylation: Chloroform as the Hydrogen Atom Source
journal, April 2011

  • Ko, Eun Jung; Savage, G. Paul; Williams, Craig M.
  • Organic Letters, Vol. 13, Issue 8
  • DOI: 10.1021/ol200290m

Solvolytic Displacement Reactions At Saturated Carbon Atoms
journal, August 1956

Steric effects. III. Bimolecular nucleophilic substitution
journal, June 1975

  • Charton, Marvin
  • Journal of the American Chemical Society, Vol. 97, Issue 13
  • DOI: 10.1021/ja00846a023

Steric Effects and Solvent Effects on S N 2 Reactions
journal, August 2009

  • Kim, Yongho; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 32
  • DOI: 10.1021/jp905429p

Steric and Solvation Effects in Ionic S N 2 Reactions
journal, October 2009

  • Chen, Xin; Regan, Colleen K.; Craig, Stephen L.
  • Journal of the American Chemical Society, Vol. 131, Issue 44
  • DOI: 10.1021/ja9053459
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Entropic corrections for the evaluation of the catalytic activity in the Al( iii ) catalysed formation of cyclic carbonates from CO 2 and epoxides
    journal, January 2019

    • González-Fabra, Joan; Castro-Gómez, Fernando; Sameera, W. M. C.
    • Catalysis Science & Technology, Vol. 9, Issue 19
    • DOI: 10.1039/c9cy01285k

    Hydrolysis of trialkoxysilanes catalysed by the fluoride anion. Nucleophilic vs. basic catalysis
    journal, January 2019

    • Cypryk, Marek; Gostyński, Bartłomiej; Pokora, Mateusz
    • New Journal of Chemistry, Vol. 43, Issue 38
    • DOI: 10.1039/c9nj03719e

    An in silico investigation of menthol metabolism
    journal, September 2019

    Effects of Lysozyme on the Activity of Ionic of Fluoroquinolone Species
    journal, March 2018

    A study on an unusual S N 2 mechanism in the methylation of benzyne through nickel-complexation
    journal, January 2017

    • Hatakeyama, Makoto; Sakamoto, Yuki; Ogata, Koji
    • Phys. Chem. Chem. Phys., Vol. 19, Issue 39
    • DOI: 10.1039/c7cp04739h

    How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?
    journal, January 2020

    • Chen, Junbo; Chan, Bun; Shao, Yihan
    • Physical Chemistry Chemical Physics, Vol. 22, Issue 7
    • DOI: 10.1039/c9cp06792b

    Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution
    journal, October 2018

    • Engelage, Elric; Schulz, Nils; Heinen, Flemming
    • Chemistry - A European Journal, Vol. 24, Issue 60
    • DOI: 10.1002/chem.201803652

    Tropylium Ion Catalyzes Hydration Reactions of Alkynes: Tropylium Ion Catalyzes Hydration Reactions of Alkynes
    journal, June 2018

    • Oss, Giulia; Ho, Junming; Nguyen, Thanh Vinh
    • European Journal of Organic Chemistry, Vol. 2018, Issue 29
    • DOI: 10.1002/ejoc.201800579

    The AQUA‐MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation
    journal, October 2019

    • Lian, Peng; Guo, Luanjing; Devarajan, Deepa
    • Journal of Computational Chemistry, Vol. 41, Issue 2
    • DOI: 10.1002/jcc.26081

    Quantum mechanics investigation on initial decomposition of ammonia borane in glyme
    journal, June 2018

    • Chatterjee, Tanusree; Thynell, Stefan T.
    • International Journal of Chemical Kinetics, Vol. 50, Issue 8
    • DOI: 10.1002/kin.21183

    Tropylium-promoted carbonyl–olefin metathesis reactions
    journal, January 2018

    • Tran, Uyen P. N.; Oss, Giulia; Pace, Domenic P.
    • Chemical Science, Vol. 9, Issue 23
    • DOI: 10.1039/c8sc00907d

    A DFT investigation of the blue bottle experiment: E ∘ half-cell analysis of autoxidation catalysed by redox indicators
    journal, November 2017

    • Limpanuparb, Taweetham; Roongruangsree, Pakpong; Areekul, Cherprang
    • Royal Society Open Science, Vol. 4, Issue 11
    • DOI: 10.1098/rsos.170708

    Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO‐RS
    journal, April 2017

    • Hellweg, Arnim; Eckert, Frank
    • AIChE Journal, Vol. 63, Issue 9
    • DOI: 10.1002/aic.15716

    Absolute and relative pKa predictions via a DFT approach applied to the SAMPL6 blind challenge
    journal, August 2018

    • Zeng, Qiao; Jones, Michael R.; Brooks, Bernard R.
    • Journal of Computer-Aided Molecular Design, Vol. 32, Issue 10
    • DOI: 10.1007/s10822-018-0150-x

    An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
    journal, October 2018

    • Prasad, Samarjeet; Huang, Jing; Zeng, Qiao
    • Journal of Computer-Aided Molecular Design, Vol. 32, Issue 10
    • DOI: 10.1007/s10822-018-0167-1

    Study of the enantioselectivity and recognition mechanism of sulfhydryl-compound-functionalized gold nanochannel membranes
    journal, November 2018

    An In-Silico Investigation of Menthol Metabolism
    posted_content, September 2019

    • Limpanuparb, Taweetham; Lorpaiboon, Wanutcha; Chinsukserm, Kridtin
    • bioRxiv
    • DOI: 10.1101/618975

    Challenges in predicting Δ rxn G in solution: Hydronium, hydroxide, and water autoionization: DHILLON and EAST
    journal, August 2018

    • Dhillon, Shamneet; East, Allan L. L.
    • International Journal of Quantum Chemistry, Vol. 118, Issue 19
    • DOI: 10.1002/qua.25703

    QSPR Modeling of Potentiometric Mg 2+ /Ca 2+ Selectivity for PVC‐plasticized Sensor Membranes
    journal, January 2020

    • Martynko, Ekaterina; Solov'ev, Vitaly; Varnek, Alexandre
    • Electroanalysis, Vol. 32, Issue 4
    • DOI: 10.1002/elan.201900648

    A DFT investigation of the blue bottle experiment: E ∘ half-cell analysis of autoxidation catalysed by redox indicators
    journal, November 2017

    • Limpanuparb, Taweetham; Roongruangsree, Pakpong; Areekul, Cherprang
    • Royal Society Open Science, Vol. 4, Issue 11
    • DOI: 10.1098/rsos.170708

    Effects of Lysozyme on the Activity of Ionic of Fluoroquinolone Species
    journal, March 2018

    One-Electron Reduction Potentials: Calibration of Theoretical Protocols for Morita–Baylis–Hillman Nitroaromatic Compounds in Aprotic Media
    journal, August 2018

    • Francisco da Silva, Amauri; João da Silva Filho, Antonio; Vasconcellos, Mário
    • Molecules, Vol. 23, Issue 9
    • DOI: 10.3390/molecules23092129
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: