DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Liquid-Phase Modeling in Heterogeneous Catalysis

Abstract

A perspective of liquid-phase modeling in heterogeneous catalysis together with new results on O-H bond cleavage in ethylene glycol over Pt(111) obtained by explicit solvation models.

Authors:
 [1]; ORCiD logo [1]
  1. Univ. of South Carolina, Columbia, SC (United States). Dept. of Chemical Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of South Carolina, Columbia, SC (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1485477
Alternate Identifier(s):
OSTI ID: 1656904
Grant/Contract Number:  
SC0007167
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solvent; heterogeneous catalysis; computation; implicit solvation; explicit solvation

Citation Formats

Saleheen, Mohammad, and Heyden, Andreas. Liquid-Phase Modeling in Heterogeneous Catalysis. United States: N. p., 2018. Web. doi:10.1021/acscatal.7b04367.
Saleheen, Mohammad, & Heyden, Andreas. Liquid-Phase Modeling in Heterogeneous Catalysis. United States. https://doi.org/10.1021/acscatal.7b04367
Saleheen, Mohammad, and Heyden, Andreas. Tue . "Liquid-Phase Modeling in Heterogeneous Catalysis". United States. https://doi.org/10.1021/acscatal.7b04367. https://www.osti.gov/servlets/purl/1485477.
@article{osti_1485477,
title = {Liquid-Phase Modeling in Heterogeneous Catalysis},
author = {Saleheen, Mohammad and Heyden, Andreas},
abstractNote = {A perspective of liquid-phase modeling in heterogeneous catalysis together with new results on O-H bond cleavage in ethylene glycol over Pt(111) obtained by explicit solvation models.},
doi = {10.1021/acscatal.7b04367},
journal = {ACS Catalysis},
number = 3,
volume = 8,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 27 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

The conductor-like screening model for polymers and surfaces
journal, February 2006


Are the parameters of various stabilization factors estimated from mutant human lysozymes compatible with other proteins?
journal, February 2001

  • Funahashi, Jun; Takano, Kazufumi; Yutani, Katsuhide
  • Protein Engineering, Design and Selection, Vol. 14, Issue 2
  • DOI: 10.1093/protein/14.2.127

Representing potential energy surfaces by high-dimensional neural network potentials
journal, April 2014


Predicting Accurate Solvation Free Energy in n -Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices
journal, September 2017

  • Roy, Dipankar; Blinov, Nikolay; Kovalenko, Andriy
  • The Journal of Physical Chemistry B, Vol. 121, Issue 39
  • DOI: 10.1021/acs.jpcb.7b06375

Synthesis of Transportation Fuels from Biomass: Chemistry, Catalysts, and Engineering
journal, September 2006

  • Huber, George W.; Iborra, Sara; Corma, Avelino
  • Chemical Reviews, Vol. 106, Issue 9, p. 4044-4098
  • DOI: 10.1021/cr068360d

Efficient estimation of free energy differences from Monte Carlo data
journal, October 1976


Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions:  The Nucleophilic Attack in Subtilisin
journal, March 1998

  • Bentzien, J.; Muller, R. P.; Florián, J.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 12
  • DOI: 10.1021/jp973480y

Modeling the electrified solid–liquid interface
journal, November 2008


Potential Dependence of Electrochemical Barriers from ab Initio Calculations
journal, April 2016


Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989


Solvents and Solvent Effects in Organic Chemistry
book, October 2010


Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory
journal, April 2014


Electrophilic Substitution at Saturated Carbon. XIII. Solvent Control of Rate of Acid-Base Reactions that Involve the Carbon-Hydrogen Bond 1,2
journal, September 1961

  • Cram, Donald J.; Rickborn, Bruce; Kingsbury, Charles A.
  • Journal of the American Chemical Society, Vol. 83, Issue 17
  • DOI: 10.1021/ja01478a029

Solvent effects in the hydrogenation of 2-butanone
journal, May 2012


Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities
journal, January 2013

  • Klamt, Andreas; Reinisch, Jens; Eckert, Frank
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 19
  • DOI: 10.1039/c3cp44611e

Brownian dynamics simulations of ions channels: A general treatment of electrostatic reaction fields for molecular pores of arbitrary geometry
journal, September 2001

  • Im, Wonpil; Roux, Benoı̂t
  • The Journal of Chemical Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.1390507

Ab initio molecular dynamics: Concepts, recent developments, and future trends
journal, May 2005

  • Iftimie, R.; Minary, P.; Tuckerman, M. E.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 19
  • DOI: 10.1073/pnas.0500193102

Modeling electrostatic effects in proteins
journal, November 2006

  • Warshel, Arieh; Sharma, Pankaz K.; Kato, Mitsunori
  • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, Vol. 1764, Issue 11
  • DOI: 10.1016/j.bbapap.2006.08.007

Molecular-Level Details about Liquid H 2 O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics
journal, June 2015

  • Bodenschatz, Cameron J.; Sarupria, Sapna; Getman, Rachel B.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 24
  • DOI: 10.1021/acs.jpcc.5b02333

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985


Selective Oxidation of Alcohols to Carbonyl Compounds and Carboxylic Acids with Platinum Group Metal Catalysts
journal, April 2003

  • Anderson, Ross; Griffin, Ken; Johnston, Peter
  • Advanced Synthesis & Catalysis, Vol. 345, Issue 4
  • DOI: 10.1002/adsc.200390060

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents
journal, March 2017

  • Zhang, Jin; Zhang, Haiyang; Wu, Tao
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 3
  • DOI: 10.1021/acs.jctc.7b00169

Towards a first principles prediction of p K a : COSMO-RS and the cluster-continuum approach
journal, February 2010


On the Transferability of Force Field ParametersWith an ab Initio Force Field Developed for Sulfonamides
journal, December 2002

  • Sato, F.; Hojo, S.; Sun, H.
  • The Journal of Physical Chemistry A, Vol. 107, Issue 2
  • DOI: 10.1021/jp026612i

Differentiation of O–H and C–H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments
journal, May 2011

  • Salciccioli, Michael; Yu, Weiting; Barteau, Mark A.
  • Journal of the American Chemical Society, Vol. 133, Issue 20
  • DOI: 10.1021/ja201801t

In situ ATR-IR study of CO adsorption and oxidation over Pt/Al2O3 in gas and aqueous phase: Promotion effects by water and pH
journal, February 2007


Design and application of implicit solvent models in biomolecular simulations
journal, April 2014


A modern solvation theory: quantum chemistry and statistical chemistry
journal, January 2013

  • Sato, Hirofumi
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 20
  • DOI: 10.1039/c3cp50247c

A molecular perspective of water at metal interfaces
journal, July 2012

  • Carrasco, Javier; Hodgson, Andrew; Michaelides, Angelos
  • Nature Materials, Vol. 11, Issue 8
  • DOI: 10.1038/nmat3354

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)
journal, September 2017

  • Gu, Geun Ho; Schweitzer, Benjamin; Michel, Carine
  • The Journal of Physical Chemistry C, Vol. 121, Issue 39
  • DOI: 10.1021/acs.jpcc.7b07340

Solvent effects on the hydrodeoxygenation of propanoic acid over Pd(111) model surfaces
journal, January 2014

  • Behtash, Sina; Lu, Jianmin; Faheem, Muhammad
  • Green Chem., Vol. 16, Issue 2
  • DOI: 10.1039/C3GC41368C

Erratum to “Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles”
journal, August 2004


Theoretical insights into the structure and reactivity of the aqueous/metal interface
journal, February 2005

  • Taylor, Christopher D.; Neurock, Matthew
  • Current Opinion in Solid State and Materials Science, Vol. 9, Issue 1-2
  • DOI: 10.1016/j.cossms.2006.03.007

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
journal, January 2000

  • Schäfer, Ansgar; Klamt, Andreas; Sattel, Diana
  • Physical Chemistry Chemical Physics, Vol. 2, Issue 10
  • DOI: 10.1039/b000184h

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
journal, July 1990

  • Field, Martin J.; Bash, Paul A.; Karplus, Martin
  • Journal of Computational Chemistry, Vol. 11, Issue 6
  • DOI: 10.1002/jcc.540110605

Solvation Effects in the Hydrodeoxygenation of Propanoic Acid over a Model Pd(211) Catalyst
journal, February 2016

  • Behtash, Sina; Lu, Jianmin; Mamun, Osman
  • The Journal of Physical Chemistry C, Vol. 120, Issue 5
  • DOI: 10.1021/acs.jpcc.5b10419

QM/MM Minimum Free-Energy Path:  Methodology and Application to Triosephosphate Isomerase
journal, January 2007

  • Hu, Hao; Lu, Zhenyu; Yang, Weitao
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 2
  • DOI: 10.1021/ct600240y

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases
journal, January 2016

  • Faheem, Muhammad; Saleheen, Mohammad; Lu, Jianmin
  • Catalysis Science & Technology, Vol. 6, Issue 23
  • DOI: 10.1039/C6CY02111E

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
journal, April 2007


Aqueous-phase reforming of ethylene glycol over supported Pt and Pd bimetallic catalysts
journal, February 2006

  • Huber, George W.; Shabaker, John W.; Evans, Steven T.
  • Applied Catalysis B: Environmental, Vol. 62, Issue 3-4
  • DOI: 10.1016/j.apcatb.2005.07.010

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

Mechanistic Role of Water on the Rate and Selectivity of Fischer-Tropsch Synthesis on Ruthenium Catalysts
journal, October 2013

  • Hibbitts, David D.; Loveless, Brett T.; Neurock, Matthew
  • Angewandte Chemie International Edition, Vol. 52, Issue 47
  • DOI: 10.1002/anie.201304610

The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts
journal, October 2005


A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010

  • Fogarty, Joseph C.; Aktulga, Hasan Metin; Grama, Ananth Y.
  • The Journal of Chemical Physics, Vol. 132, Issue 17
  • DOI: 10.1063/1.3407433

Polarization charge densities provide a predictive quantification of hydrogen bond energies
journal, January 2012

  • Klamt, Andreas; Reinisch, Jens; Eckert, Frank
  • Phys. Chem. Chem. Phys., Vol. 14, Issue 2
  • DOI: 10.1039/C1CP22640A

Elucidating Solvent Contributions to Solution Reactions with Ab Initio QM/MM Methods
journal, March 2010

  • Hu, Hao; Yang, Weitao
  • The Journal of Physical Chemistry B, Vol. 114, Issue 8
  • DOI: 10.1021/jp905886q

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

  • Todorov, Ilian T.; Smith, William; Trachenko, Kostya
  • Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
  • DOI: 10.1039/b517931a

First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy
journal, August 2003


A theoretical study on the catalytic role of water in methanol steam reforming on PdZn(111)
journal, January 2015

  • Huang, Zheng-Qing; Long, Bo; Chang, Chun-Ran
  • Catalysis Science & Technology, Vol. 5, Issue 5
  • DOI: 10.1039/C5CY00016E

Protein Release from Biodegradable PolyHPMA-Lysozyme Conjugates Resulting in Bioactivity Enhancement
journal, March 2011

  • Tao, Lei; Chen, Gaojian; Zhao, Lixiang
  • Chemistry - An Asian Journal, Vol. 6, Issue 6
  • DOI: 10.1002/asia.201000729

Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
journal, February 2000

  • Zhang, Yingkai; Liu, Haiyan; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 112, Issue 8
  • DOI: 10.1063/1.480503

The adsorption of water on clean and oxygen-dosed Ru(011)
journal, December 1982


The ONIOM method: its foundation and applications to metalloenzymes and photobiology: ONIOM method
journal, July 2011

  • Chung, Lung Wa; Hirao, Hajime; Li, Xin
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.85

Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model
journal, January 2016


Response of a protein structure to cavity-creating mutations and its relation to the hydrophobic effect
journal, January 1992


The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS 2
journal, May 2015

  • Huang, Yufeng; Nielsen, Robert J.; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 137, Issue 20
  • DOI: 10.1021/jacs.5b03329

The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems
journal, June 2002

  • Carloni, Paolo; Rothlisberger, Ursula; Parrinello, Michele
  • Accounts of Chemical Research, Vol. 35, Issue 6
  • DOI: 10.1021/ar010018u

Generalized Born Solvation Model SM12
journal, December 2012

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300900e

A Periodic Density Functional Theory Analysis of the Effect of Water Molecules on Deprotonation of Acetic Acid over Pd(111)
journal, September 2001

  • Desai, Sanket K.; Pallassana, Venkataraman; Neurock, Matthew
  • The Journal of Physical Chemistry B, Vol. 105, Issue 38
  • DOI: 10.1021/jp002797m

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
journal, March 2009


Electrochemical Hydrogen Oxidation on Pt(110): A Combined Direct Molecular Dynamics/Density Functional Theory Study
journal, March 2010

  • Santana, Juan A.; Mateo, Juan J.; Ishikawa, Yasuyuki
  • The Journal of Physical Chemistry C, Vol. 114, Issue 11
  • DOI: 10.1021/jp909834q

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
journal, January 2016

  • Natarajan, Suresh Kondati; Behler, Jörg
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 41
  • DOI: 10.1039/C6CP05711J

Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water
journal, July 2017

  • Fujita, Takatoshi; Yamamoto, Takeshi
  • The Journal of Chemical Physics, Vol. 147, Issue 1
  • DOI: 10.1063/1.4990502

Solvent effects on geometrical structures and electronic properties of metal Au, Ag, and Cu nanoparticles of different sizes
journal, July 2015


Biofuels and Biomass-To-Liquid Fuels in the Biorefinery: Catalytic Conversion of Lignocellulosic Biomass using Porous Materials
journal, October 2008


Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
journal, February 2014

  • Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865107

Promoting effect of water for aliphatic primary and secondary alcohol oxidation over platinum catalysts in dioxane/aqueous solution media
journal, September 2011


Chemical Routes for the Transformation of Biomass into Chemicals
journal, June 2007

  • Corma, Avelino; Iborra, Sara; Velty, Alexandra
  • Chemical Reviews, Vol. 107, Issue 6, p. 2411-2502
  • DOI: 10.1021/cr050989d

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
journal, February 1995


New Implicit Solvation Scheme for Solid Surfaces
journal, October 2012

  • Faheem, Muhammad; Suthirakun, Suwit; Heyden, Andreas
  • The Journal of Physical Chemistry C, Vol. 116, Issue 42
  • DOI: 10.1021/jp308212h

Electric Field Effects in Electrochemical CO 2 Reduction
journal, September 2016


Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method
journal, May 2009

  • Burow, Asbjörn M.; Sierka, Marek; Döbler, Jens
  • The Journal of Chemical Physics, Vol. 130, Issue 17
  • DOI: 10.1063/1.3123527

Solvent effects in catalysis: rational improvements of catalysts via manipulation of solvent interactions
journal, January 2016

  • Dyson, Paul J.; Jessop, Philip G.
  • Catalysis Science & Technology, Vol. 6, Issue 10
  • DOI: 10.1039/C5CY02197A

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences
journal, July 2013

  • Bochevarov, Art D.; Harder, Edward; Hughes, Thomas F.
  • International Journal of Quantum Chemistry, Vol. 113, Issue 18
  • DOI: 10.1002/qua.24481

Performance of parallel TURBOMOLE for density functional calculations
journal, November 1998


Surface Structure Dependence in Desorption and Crystallization of Thin Interfacial Water Films on Platinum
journal, April 2016

  • Badan, Cansin; Heyrich, Yasmine; Koper, Marc T. M.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 9
  • DOI: 10.1021/acs.jpclett.6b00320

On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review
journal, May 2017


Modeling environmental effects on charge density distributions in polar organometallics: Validation of embedded cluster models for the methyl lithium crystal
journal, August 2010

  • Götz, Kathrin; Meier, Florian; Gatti, Carlo
  • Journal of Computational Chemistry, Vol. 31, Issue 14
  • DOI: 10.1002/jcc.21548

Ammonia Synthesis from First-Principles Calculations
journal, January 2005


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

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis
journal, September 2010


Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces
journal, June 2014

  • Faheem, Muhammad; Heyden, Andreas
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500211w

Support and solvent effects on the liquid-phase chemoselective hydrogenation of crotonaldehyde over Pt catalysts
journal, September 2010

  • Hidalgo-Carrillo, Jesús; Aramendía, María Angeles; Marinas, Alberto
  • Applied Catalysis A: General, Vol. 385, Issue 1-2
  • DOI: 10.1016/j.apcata.2010.07.012

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
journal, October 2007

  • Marenich, Aleksandr V.; Olson, Ryan M.; Kelly, Casey P.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 6
  • DOI: 10.1021/ct7001418

Efficient molecular numerical integration schemes
journal, January 1995

  • Treutler, Oliver; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 102, Issue 1
  • DOI: 10.1063/1.469408

Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts
journal, March 2013


Combined First-Principles Molecular Dynamics/Density Functional Theory Study of Ammonia Electrooxidation on Pt(100) Electrode
journal, November 2013

  • Skachkov, Dmitry; Venkateswara Rao, Chitturi; Ishikawa, Yasuyuki
  • The Journal of Physical Chemistry C, Vol. 117, Issue 48
  • DOI: 10.1021/jp4048874

Kinetic investigations of unusual solvent effects during Ru/C catalyzed hydrogenation of model oxygenates
journal, January 2014


Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
journal, November 2015

  • Cheng, Tao; Xiao, Hai; Goddard, William A.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 23
  • DOI: 10.1021/acs.jpclett.5b02247

Beiträge zur Kenntnis der Affinitätskoeffizienten der Alkylhaloide und der organischen Amine
journal, January 1890


Works referencing / citing this record:

Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H 2 O/Pt(111) interface
journal, January 2019

  • Schweitzer, Benjamin; Steinmann, Stephan N.; Michel, Carine
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 10
  • DOI: 10.1039/c8cp06331a

Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling
text, January 2019


Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite
journal, September 2019

  • Jain, Varsha; Wilson, Woodrow N.; Rai, Neeraj
  • The Journal of Chemical Physics, Vol. 151, Issue 11
  • DOI: 10.1063/1.5112101

Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling
journal, February 2019

  • Sharapa, Dmitry I.; Doronkin, Dmitry E.; Studt, Felix
  • Advanced Materials, Vol. 31, Issue 26
  • DOI: 10.1002/adma.201807381

Mechanistic study of the ceria supported, re-catalyzed deoxydehydration of vicinal OH groups
journal, January 2018

  • Xi, Yongjie; Yang, Wenqiang; Ammal, Salai Cheettu
  • Catalysis Science & Technology, Vol. 8, Issue 22
  • DOI: 10.1039/c8cy01782d

Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
journal, January 2019

  • Varghese, Jithin John; Mushrif, Samir H.
  • Reaction Chemistry & Engineering, Vol. 4, Issue 2
  • DOI: 10.1039/c8re00226f

Grafting metal complexes onto amorphous supports: from elementary steps to catalyst site populations via kernel regression
journal, January 2020

  • Khan, Salman A.; Vandervelden, Craig A.; Scott, Susannah L.
  • Reaction Chemistry & Engineering
  • DOI: 10.1039/c9re00357f

Investigation of solvent effects on the hydrodeoxygenation of guaiacol over Ru catalysts
journal, January 2019

  • Saleheen, Mohammad; Verma, Anand Mohan; Mamun, Osman
  • Catalysis Science & Technology, Vol. 9, Issue 22
  • DOI: 10.1039/c9cy01763a

Insights into the roles of water on the aqueous phase reforming of glycerol
journal, January 2019

  • Xie, Tianjun; Bodenschatz, Cameron J.; Getman, Rachel B.
  • Reaction Chemistry & Engineering, Vol. 4, Issue 2
  • DOI: 10.1039/c8re00267c