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1

Fast Pyrolysis of Cellulose, Hemicellulose, and Lignin: Effect of Operating Temperature on Bio-oil Yield and Composition and Insights into the Intrinsic Pyrolysis Chemistry

Ansari, Khursheed B., Arora, Jyotsna S., Chew, Jia Wei, Dauenhauer, Paul J., Mushrif, Samir Hemant

Journal:

Industrial & Engineering Chemistry Research

Year:

2019

Language:

english

File:

PDF, 1.16 MB

english, 2019

2

First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

Varghese, Jithin J., Mushrif, Samir H.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 9.56 MB

english, 2015

3

Synergistic Contribution of the Acidic Metal Oxide-Metal Couple and Solvent Environment in the Selective Hydrogenolysis of Glycerol: a Combined Experimental and Computational Study Using ReOx-Ir as the Catalyst

Varghese, Jithin John, Cao, Liwei, Robertson, Christopher, Yang, Yanhui, Gladden, Lynn F., Lapkin, Alexei A., Mushrif, Samir Hemant

Journal:

Year:

2018

Language:

english

File:

PDF, 2.92 MB

english, 2018

4

Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods

Orupattur, Nilesh Varadan, Mushrif, Samir H., Prasad, Vinay

Journal:

Computational Materials Science

Year:

2020

Language:

english

File:

PDF, 1.61 MB

english, 2020

5

Mechanistic and kinetic studies on biodiesel production catalyzed by an efficient pyridinium based ionic liquid

Li, Kaixin, Yang, Zhihong, Zhao, Jun, Lei, Junxi, Jia, Xinli, Mushrif, Samir H., Yang, Yanhui

Journal:

Green Chemistry

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

6

Hydrogenation of Carbon Monoxide into Formaldehyde in Liquid Media

Bahmanpour, Ali Mohammad, Hoadley, Andrew, Mushrif, Samir H., Tanksale, Akshat

Journal:

ACS Sustainable Chemistry & Engineering

Year:

2016

Language:

english

File:

PDF, 2.62 MB

english, 2016

7

Synergistic Application of XPS and DFT to Investigate Metal Oxide Surface Catalysis

Trinh, Quang Thang, Bhola, Kartavya, Amaniampong, Prince Nana, Jerome, François, Mushrif, Samir Hemant

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 2.17 MB

english, 2018

8

An integrated model for adsorption-induced strain in microporous solids

Samir H. Mushrif, Alejandro D. Rey

Journal:

Chemical Engineering Science

Year:

2009

Language:

english

File:

PDF, 729 KB

english, 2009

9

First-principles calculations of the palladium(II) acetylacetonate crystal structure

Samir H. Mushrif, Alejandro D. Rey, Gilles H. Peslherbe

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 408 KB

english, 2008

10

Fructose–Water–Dimethylsulfoxide Interactions by Vibrational Spectroscopy and Molecular Dynamics Simulations

Nikolakis, Vladimiros, Mushrif, Samir H., Herbert, Bryon, Booksh, Karl S., Vlachos, Dionisios G.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.86 MB

english, 2012

11

Understanding solvent effects in the selective conversion of fructose to 5-hydroxymethyl-furfural: a molecular dynamics investigation

Mushrif, Samir H., Caratzoulas, Stavros, Vlachos, Dionisios G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.51 MB

english, 2012

12

Insights into the Interplay of Lewis and Brønsted Acid Catalysts in Glucose and Fructose Conversion to 5-(Hydroxymethyl)furfural and Levulinic Acid in Aqueous Media

Choudhary, Vinit, Mushrif, Samir H., Ho, Christopher, Anderko, Andrzej, Nikolakis, Vladimiros, Marinkovic, Nebojsa S., Frenkel, Anatoly I., Sandler, Stanley I., Vlachos, Dionisios G.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 2.15 MB

english, 2013

13

Towards understanding palladium doping of carbon supports: a first-principles molecular dynamics investigation

Mushrif, Samir H., Rey, Alejandro D., Peslherbe, Gilles H.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 313 KB

english, 2010

14

Energetics and dynamics of hydrogen adsorption, desorption and migration on a carbon-supported palladium cluster

Mushrif, Samir H., Rey, Alejandro D., Peslherbe, Gilles H.

Journal:

Journal of Materials Chemistry

Year:

2010

Language:

english

File:

PDF, 377 KB

english, 2010

15

Effect of Peng−Robinson Binary Interaction Parameters on the Predicted Multiphase Behavior of Selected Binary Systems

Mushrif, Samir H., Phoenix, Aaron V.

Journal:

Industrial & Engineering Chemistry Research

Year:

2008

Language:

english

File:

PDF, 204 KB

english, 2008

16

Extraction of (9,8) Single-Walled Carbon Nanotubes by Fluorene-Based Polymers

Si, Rongmei, Wei, Li, Wang, Hong, Su, Dingdian, Mushrif, Samir H., Chen, Yuan

Journal:

Chemistry – An Asian Journal

Year:

2014

Language:

english

File:

PDF, 2.37 MB

english, 2014

17

An Algorithm to Calculate K- and L-Points

Mushrif, Samir H., Phoenix, Aaron V.

Journal:

Industrial & Engineering Chemistry Research

Year:

2006

Language:

english

File:

PDF, 162 KB

english, 2006

18

Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective

Mushrif, Samir H., Vasudevan, Vallabh, Krishnamurthy, Chethana B., Venkatesh, Boddu

Journal:

Chemical Engineering Science

Year:

2015

Language:

english

File:

PDF, 2.66 MB

english, 2015

19

Effect of Metal Salt on the Pore Structure Evolution of Pitch-Based Activated Carbon Microfibers

Mushrif, Samir H., Rey, Alejandro D., Tekinalp, Halil

Journal:

Industrial & Engineering Chemistry Research

Year:

2008

Language:

english

File:

PDF, 152 KB

english, 2008

20

Insights into the Cr( iii ) catalyzed isomerization mechanism of glucose to fructose in the presence of water using ab initio molecular dynamics

Mushrif, Samir H., Varghese, Jithin J., Vlachos, Dionisios G.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.66 MB

english, 2014

21

Crystallization-induced red emission of a facilely synthesized biodegradable indigo derivative

Yang, Cangjie, Trinh, Quang Thang, Wang, Xiaochen, Tang, Yuxin, Wang, Kai, Huang, Shuo, Chen, Xiaodong, Mushrif, Samir H., Wang, Mingfeng

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.54 MB

english, 2015

22

Brønsted and Lewis acid sites of Sn-beta zeolite, in combination with the borate salt, catalyze the epimerization of glucose: A density functional theory study

Chethana, B.K., Mushrif, Samir H.

Journal:

Journal of Catalysis

Year:

2015

Language:

english

File:

PDF, 615 KB

english, 2015

23

Solvation dynamics and energetics of intramolecular hydride transfer reactions in biomass conversion

Mushrif, Samir H., Varghese, Jithin J., Krishnamurthy, Chethana B.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.60 MB

english, 2015

24

Force field parameters for N,N-Dimethylformamide (DMF) revisited: Improved prediction of bulk properties and complete miscibility in water

Vasudevan, Vallabh, Mushrif, Samir H.

Journal:

Journal of Molecular Liquids

Year:

2015

Language:

english

File:

PDF, 825 KB

english, 2015

25

Catalytic oxidation of cellobiose over TiO 2 supported gold-based bimetallic nanoparticles

Amaniampong, Prince Nana, Jia, Xinli, Wang, Bo, Mushrif, Samir H., Borgna, Armando, Yang, Yanhui

Journal:

Catalysis Science & Technology

Year:

2015

Language:

english

File:

PDF, 2.44 MB

english, 2015

26

Insights into the solvation of glucose in water, dimethyl sulfoxide (DMSO), tetrahydrofuran (THF) and N,N-dimethylformamide (DMF) and its possible implications on the conversion of glucose to platform chemicals

Vasudevan, Vallabh, Mushrif, Samir H.

Journal:

Year:

2015

Language:

english

File:

PDF, 885 KB

english, 2015

27

Adsorption and Reactivity of Cellulosic Aldoses on Transition Metals

Trinh, Quang Thang, Chethana, Bhadravathi Krishnamurthy, Mushrif, Samir H.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 4.25 MB

english, 2015

28

High-temperature reduction improves the activity of rutile TiO2 nanowires-supported gold-copper bimetallic nanoparticles for cellobiose to gluconic acid conversion

Amaniampong, Prince Nana, Booshehri, Amin Yoosefi, Jia, Xinli, Dai, Yihu, Wang, Bo, Mushrif, Samir H., Borgna, Armando, Yang, Yanhui

Journal:

Applied Catalysis A: General

Year:

2015

Language:

english

File:

PDF, 3.06 MB

english, 2015

29

First principles investigation into the metal catalysed 1,2 carbon shift reaction for the epimerization of sugars

Chethana, B.K., Lee, Dongheon, Mushrif, Samir H.

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

30

Insights Into the Synergistic Role of Metal-Lattice Oxygen Site Pairs in Four-Centered C-H Bond Activation of Methane: The Case of CuO

Varghese, Jithin John, Trinh, Quang Thang, Mushrif, Samir Hemant

Journal:

Catalysis Science & Technology

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

31

Force-field parameters for vanadium ions (+2, +3, +4, +5) to investigate their interactions within the vanadium redox flow battery electrolyte solution

Gupta, Sukriti, Wai, Nyunt, Lim, Tuti M., Mushrif, Samir H.

Journal:

Journal of Molecular Liquids

Year:

2016

Language:

english

File:

PDF, 1.02 MB

english, 2016

32

Frontispiece: Biomass Oxidation: Formyl CH Bond Activation by the Surface Lattice Oxygen of Regenerative CuO Nanoleaves

Amaniampong, Prince N., Trinh, Quang Thang, Wang, Bo, Borgna, Armando, Yang, Yanhui, Mushrif, Samir H.

Journal:

Angewandte Chemie International Edition

Year:

2015

File:

PDF, 3.61 MB

2015

33

Frontispiz: Biomass Oxidation: Formyl CH Bond Activation by the Surface Lattice Oxygen of Regenerative CuO Nanoleaves

Amaniampong, Prince N., Trinh, Quang Thang, Wang, Bo, Borgna, Armando, Yang, Yanhui, Mushrif, Samir H.

Journal:

Angewandte Chemie

Year:

2015

File:

PDF, 3.60 MB

2015

34

Corrigendum to “Force-field parameters for vanadium ions (+2, +3, +4, +5) to investigate their interactions within the vanadium redox flow battery electrolyte solution” [Journal of Molecular Liquids, 215 (2016) 596–602]

Gupta, Sukriti, Wai, Nyunt, Lim, Tuti M., Mushrif, Samir H.

Journal:

Journal of Molecular Liquids

Year:

2016

Language:

english

File:

PDF, 105 KB

english, 2016

35

Mechanistic insights into the catalytic elimination of tar and the Promotional effect of Boron on it: First principles study using Toluene as a model compound

Trinh, Quang Thang, Nguyen, Anh Vu, Huynh, Dang Chinh, Pham, Thanh Huyen, Mushrif, Samir Hemant

Journal:

Catalysis Science & Technology

Year:

2016

Language:

english

File:

PDF, 2.78 MB

english, 2016

36

Thienoisoindigo-based small molecules and narrow bandgap polymers synthesized via C-H direct arylation coupling

Huang, Jing, Wang, Kai, Gupta, Sukriti, Wang, Guojie, Yang, Cangjie, Mushrif, Samir H., Wang, Mingfeng

Journal:

Journal of Polymer Science Part A: Polymer Chemistry

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

37

Biomass Oxidation: Formyl CH Bond Activation by the Surface Lattice Oxygen of Regenerative CuO Nanoleaves

Amaniampong, Prince N., Trinh, Quang Thang, Wang, Bo, Borgna, Armando, Yang, Yanhui, Mushrif, Samir H.

Journal:

Angewandte Chemie

Year:

2015

Language:

english

File:

PDF, 6.39 MB

english, 2015

38

Biomass Oxidation: Formyl CH Bond Activation by the Surface Lattice Oxygen of Regenerative CuO Nanoleaves

Amaniampong, Prince N., Trinh, Quang Thang, Wang, Bo, Borgna, Armando, Yang, Yanhui, Mushrif, Samir H.

Journal:

Angewandte Chemie International Edition

Year:

2015

Language:

english

File:

PDF, 6.42 MB

english, 2015

39

Direct arylation polymerization towards a narrow bandgap conjugated microporous polymer with hierarchical porosity

Wang, Mingfeng, Efrem, Amsalu, Wang, Kai, Amaniampong, Prince, Yang, Cangjie, Gupta, Sukriti, Bohra, Hassan, Mushrif, Samir Hemant

Journal:

Polymer Chemistry

Year:

2016

Language:

english

File:

PDF, 1.00 MB

english, 2016

40

Understanding the role of hydrogen bonding in Brønsted acidic ionic liquid-catalyzed transesterification: a combined theoretical and experimental investigation

Li, Kaixin, Yan, Yibo, Zhao, Jun, Lei, Junxi, Jia, Xinli, Mushrif, Samir H., Yang, Yanhui

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.85 MB

english, 2016

41

Sub-Surface Boron-Doped Copper for Methane Activation and Coupling: First-Principles Investigation of the Structure, Activity, and Selectivity of the Catalyst

Trinh, Quang Thang, Banerjee, Arghya, Yang, Yanhui, Mushrif, Samir H.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 2.93 MB

english, 2017

42

Porous structured CuO-CeO2 nanospheres for the direct oxidation of cellobiose and glucose to gluconic acid

Amaniampong, Prince Nana, Trinh, Quang Thang, Li, Kaixin, Mushrif, Samir H., Hao, Yu, Yang, Yanhui

Journal:

Catalysis Today

Year:

2017

Language:

english

File:

PDF, 4.07 MB

english, 2017

43

Reaction Pathways for the Deoxygenation of Biomass Pyrolysis Derived Bio-Oil on Ru: A DFT study using furfural as a model compound

Banerjee, Arghya, Mushrif, Samir H.

Journal:

Year:

2017

Language:

english

File:

PDF, 3.77 MB

english, 2017

44

Insights into the C-H Bond Activation on NiO Surfaces: The Role of Nickel and Oxygen Vacancies and of Low Valent Dopants on the Reactivity and Energetics

Varghese, Jithin John, Mushrif, Samir H.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.64 MB

english, 2017

45

The Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: A Combined Theoretical and Experimental Study

Bhola, Kartavya, Varghese, Jithin John, Dapeng, Liu, Liu, Yan, Mushrif, Samir H.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.08 MB

english, 2017

46

Insights into the solvation of vanadium ions in the vanadium redox flow battery electrolyte using molecular dynamics and metadynamics

Gupta, Sukriti, Lim, Tuti M., Mushrif, Samir H.

Journal:

Electrochimica Acta

Year:

2018

Language:

english

File:

PDF, 1.61 MB

english, 2018

47

Effect of Temperature and Transport on the Yield and Composition of Pyrolysis-Derived Bio-Oil from Glucose

Ansari, Khursheed B., Arora, Jyotsna S., Chew, Jia Wei, Dauenhauer, Paul J., Mushrif, Samir H.

Journal:

Year:

2018

Language:

english

File:

PDF, 5.68 MB

english, 2018

48

Unraveling the mechanism of the oxidation of glycerol to dicarboxylic acids over a sonochemically synthesized copper oxide catalyst

amaniampong, prince nana, Trinh, Quang Thang, Varghese, Jithin John, Behling, Ronan, Valange, Sabine, Mushrif, Samir Hemant, Jerome, Francois

Journal:

Green Chemistry

Year:

2018

Language:

english

File:

PDF, 1.63 MB

english, 2018

49

First-Principles Investigation of the Coupling-Induced Dissociation of Methane and its Transformation to Ethane and Ethylene

John Varghese, Jithin, Saravanan, Bharathi, Vach, Holger, Peslherbe, Gilles H., Mushrif, Samir H.

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 1.52 MB

english, 2018

50

Investigating Reaction Mechanisms for Furfural Hydrodeoxygenation on Ni and the effect of Boron Doping on the Activity and Selectivity of the Catalyst

Banerjee, Arghya, Mushrif, Samir Hemant

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.14 MB

english, 2018