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1

Detailed Kinetic Modeling of Lignin Pyrolysis for Process Optimization

Hough, Blake R., Schwartz, Daniel T., Pfaendtner, Jim

Journal:

Industrial & Engineering Chemistry Research

Year:

2016

Language:

english

File:

PDF, 1.27 MB

english, 2016

2

Editorial overview: Frontiers of chemical engineering: Molecular modeling

Pfaendtner, Jim, Snurr, Randall Q, Van Speybroeck, Veronique

Journal:

Current Opinion in Chemical Engineering

Year:

2019

Language:

english

File:

PDF, 160 KB

english, 2019

3

The Journal of Physical Chemistry A / B / C Virtual Special Issue on Machine Learning in Physical Chemistry

Ferguson, Andrew L., Hachmann, Johannes, Miller, Thomas F., Pfaendtner, Jim

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 532 KB

2020

4

Quasi-static intergranular brittle fracture: Dynamic embrittlement

C. J. McMahon, J. A. Pfaendtner, R. C. Muthiah

Journal:

Czechoslovak Journal of Physics

Year:

1995

Language:

english

File:

PDF, 1.65 MB

english, 1995

5

Mechanistic Modeling of Lubricant Degradation. 2. The Autoxidation of Decane and Octane

Pfaendtner, Jim, Broadbelt, Linda J.

Journal:

Industrial & Engineering Chemistry Research

Year:

2008

Language:

english

File:

PDF, 102 KB

english, 2008

6

Mechanistic Modeling of Lubricant Degradation. 1. Structure−Reactivity Relationships for Free-Radical Oxidation

Pfaendtner, Jim, Broadbelt, Linda J.

Journal:

Industrial & Engineering Chemistry Research

Year:

2008

Language:

english

File:

PDF, 172 KB

english, 2008

7

Millisecond Pulsed Films Unify the Mechanisms of Cellulose Fragmentation

Krumm, Christoph, Pfaendtner, Jim, Dauenhauer, Paul J.

Journal:

Chemistry of Materials

Year:

2016

Language:

english

File:

PDF, 1.31 MB

english, 2016

8

Data science: Accelerating innovation and discovery in chemical engineering

Beck, David A. C., Carothers, James M., Subramanian, Venkat R., Pfaendtner, Jim

Journal:

Year:

2016

Language:

english

File:

PDF, 826 KB

english, 2016

9

Ice-nucleating bacteria control the order and dynamics of interfacial water

Pandey, R., Usui, K., Livingstone, R. A., Fischer, S. A., Pfaendtner, J., Backus, E. H. G., Nagata, Y., Fro hlich-Nowoisky, J., Schmu ser, L., Mauri, S., Scheel, J. F., Knopf, D. A., Po schl, U., Bonn

Journal:

Science Advances

Year:

2016

Language:

english

File:

PDF, 1.53 MB

english, 2016

10

Application of machine learning to pyrolysis reaction networks: Reducing model solution time to enable process optimization

Hough, Blake R., Beck, David A.C., Schwartz, Daniel T., Pfaendtner, Jim

Journal:

Computers & Chemical Engineering

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

11

Statistical Models Are Able to Predict Ionic Liquid Viscosity Across a Wide Range of Chemical Functionalities and Experimental Conditions

Beckner, Wesley, Mao, Coco M, Pfaendtner, Jim

Journal:

Mol. Syst. Des. Eng.

Year:

2018

Language:

english

File:

PDF, 1.07 MB

english, 2018

12

Design of Polyphosphate Inhibitors: a Molecular Dynamics Investigation on Polyethylene-glycol-linked Cationic Binding Groups

Mafi, Amirhossein, Abbina, Srinivas, Kalathottukaren, Manu Thomas, Morrissey, James H., Haynes, Charles, Kizhakkedathu, Jayachandran N, Pfaendtner, Jim, Chou, Keng C.

Journal:

Biomacromolecules

Year:

2018

Language:

english

File:

PDF, 1.54 MB

english, 2018

13

Diagnosing the Impact of External Electric Fields Chemical Kinetics: Application to Toluene Oxidation and Pyrolysis

Fu, Christopher D, He, Yi, Pfaendtner, Jim

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 511 KB

english, 2019

14

Fantastic Liquids and Where to Find Them: Optimizations of Discrete Chemical Space

Beckner, Wesley, Pfaendtner, Jim

Journal:

Journal of Chemical Information and Modeling

Year:

2019

File:

PDF, 1.17 MB

2019

15

Trimethylamine N -oxide–derived zwitterionic polymers: A new class of ultralow fouling bioinspired materials

Li, Bowen, Jain, Priyesh, Ma, Jinrong, Smith, Josh K., Yuan, Zhefan, Hung, Hsiang-Chieh, He, Yuwei, Lin, Xiaojie, Wu, Kan, Pfaendtner, Jim, Jiang, Shaoyi

Journal:

Science Advances

Year:

2019

Language:

english

File:

PDF, 1.96 MB

english, 2019

16

The Journal of Physical Chemistry A / B / C Virtual Special Issue on Machine Learning in Physical Chemistry

Ferguson, Andrew L., Hachmann, Johannes, Miller, Thomas F., Pfaendtner, Jim

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 545 KB

2020

17

The Journal of Physical Chemistry A / B / C Virtual Special Issue on Machine Learning in Physical Chemistry

Ferguson, Andrew L., Hachmann, Johannes, Miller, Thomas F., Pfaendtner, Jim

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 542 KB

2020

18

Lexicography of kinetic modeling of complex reaction networks

Linda J. Broadbelt, Jim Pfaendtner

Journal:

Year:

2005

Language:

english

File:

PDF, 431 KB

english, 2005

19

Contra-thermodynamic Behavior in Intermolecular Hydrogen Transfer of Alkylperoxy Radicals

Jim Pfaendtner, Linda J. Broadbelt

Journal:

Year:

2007

Language:

english

File:

PDF, 219 KB

english, 2007

20

Tribological degradation of two vegetable-based lubricants at elevated temperatures

Matthew T. Siniawski, Nader Saniei, Jim Pfaendtner

Journal:

Lubrication Science

Year:

2012

Language:

english

File:

PDF, 861 KB

english, 2012

21

The influence of test method on failure mechanisms and durability of a thermal barrier system

D.R Mumm, M Watanabe, A.G Evans, J.A Pfaendtner

Journal:

Acta Materialia

Year:

2004

Language:

english

File:

PDF, 760 KB

english, 2004

22

A study of dynamic embrittlement in bicrystals of Cu-7%Sn

R.C. Muthiah, J.A. Pfaendtner, C.J. McMahon Jr., Y. Xu, J.L. Bassani

Journal:

Materials Science and Engineering: A

Year:

1997

Language:

english

File:

PDF, 377 KB

english, 1997

23

Time-dependent interfacial failure in metallic alloys

J.A. Pfaendtner, R.C. Muthiah, C.T. Liu, C.J. McMahon Jr

Journal:

Materials Science and Engineering: A

Year:

1999

Language:

english

File:

PDF, 740 KB

english, 1999

24

The effect of boron on stress-relief cracking of alloy steels

S Ishikawa, J.A Pfaendtner, C.J McMahon Jr

Journal:

Materials Science and Engineering: A

Year:

1999

Language:

english

File:

PDF, 3.30 MB

english, 1999

25

Oxygen-induced intergranular cracking of a Ni-base alloy at elevated temperatures—an example of dynamic embrittlement

J.A Pfaendtner, C.J McMahon Jr

Journal:

Acta Materialia

Year:

2001

Language:

english

File:

PDF, 983 KB

english, 2001

26

Annual variation of the global precipitable water and its maintenance: observation and climate-simulation

TSING-CHENG CHEN, MING-CHANG YEN, JAMES PFAENDTNER, Y. C. SUD

Journal:

Year:

1996

File:

PDF, 1.33 MB

1996

27

The 1-D hindered rotor approximation

Jim Pfaendtner, Xinrui Yu, Linda J. Broadbelt

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 680 KB

english, 2007

28

Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory

Jim Pfaendtner, Linda J. Broadbelt

Journal:

Chemical Engineering Science

Year:

2007

Language:

english

File:

PDF, 224 KB

english, 2007

29

Tin-induced dynamic embrittlement of Cu–7% Sn bicrystals with a Σ5 boundary

R.C. Muthiah, J.A. Pfaendtner, S. Ishikawa, C.J. McMahon Jr

Journal:

Acta Materialia

Year:

1999

Language:

english

File:

PDF, 315 KB

english, 1999

30

Atmospheres panel report to the payload panel

Mark Schoebert, James Pfaendtner, Richard Rood, Anne Thompson, Bruce Wielicki

Journal:

Palaeogeography, Palaeoclimatology, Palaeoecology

Year:

1992

Language:

english

File:

PDF, 1005 KB

english, 1992

31

Sulfur-induced dynamic embrittlement in a low-alloy steel

D. Bika, J.A. Pfaendtner, M. Menyhard, C.J. Mcmahon Jr

Journal:

Acta Metallurgica et Materialia

Year:

1995

Language:

english

File:

PDF, 3.23 MB

english, 1995

32

Structure and Dynamics of the Actin Filament

Jim Pfaendtner, Edward Lyman, Thomas D. Pollard, Gregory A. Voth

Journal:

Journal of Molecular Biology

Year:

2010

Language:

english

File:

PDF, 3.80 MB

english, 2010

33

Key Structural Features of the Actin Filament Arp2/3 Complex Branch Junction Revealed by Molecular Simulation

Jim Pfaendtner, Niels Volkmann, Dorit Hanein, Paul Dalhaimer, Thomas D. Pollard, Gregory A. Voth

Journal:

Journal of Molecular Biology

Year:

2012

Language:

english

File:

PDF, 2.53 MB

english, 2012

34

Variability of the global precipitable water with a timescale of 90–150 days

Chen, Tsing-Chang, Pfaendtner, James, Chen, Jau-Ming, Wikle, Christopher K.

Journal:

Journal of Geophysical Research

Year:

1996

Language:

english

File:

PDF, 807 KB

english, 1996

35

Defining Coarse-Grained Representations of Large Biomolecules and Biomolecular Complexes from Elastic Network Models

Zhang, Zhiyong, Pfaendtner, Jim, Grafmüller, Andrea, Voth, Gregory A.

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 1.33 MB

english, 2009

36

The vertical structure of diabatic heating associated with the Madden-Julian oscillation simulated by the Goddard Laboratory for Atmospheres climate model

Chen, Tsing-Chang, Yen, Ming-Cheng, Pfaendtner, James, Sud, Y. C.

Journal:

Journal of Geophysical Research

Year:

1993

Language:

english

File:

PDF, 1.24 MB

english, 1993

37

A Systematic Methodology for Defining Coarse-Grained Sites in Large Biomolecules

Zhang, Zhiyong, Lu, Lanyuan, Noid, Will G., Krishna, Vinod, Pfaendtner, Jim, Voth, Gregory A.

Journal:

Biophysical Journal

Year:

2008

Language:

english

File:

PDF, 961 KB

english, 2008

38

Systematic Multiscale Parameterization of Heterogeneous Elastic Network Models of Proteins

Lyman, Edward, Pfaendtner, Jim, Voth, Gregory A.

Journal:

Biophysical Journal

Year:

2008

Language:

english

File:

PDF, 678 KB

english, 2008

39

Molecular Dynamics Simulation and Coarse-Grained Analysis of the Arp2/3 Complex

Pfaendtner, Jim, Voth, Gregory A.

Journal:

Biophysical Journal

Year:

2008

Language:

english

File:

PDF, 774 KB

english, 2008

40

Structure, Dynamics, and Activity of Xylanase Solvated in Binary Mixtures of Ionic Liquid and Water

Jaeger, Vance W., Pfaendtner, Jim

Journal:

ACS Chemical Biology

Year:

2013

Language:

english

File:

PDF, 444 KB

english, 2013

41

Ab Initio Study of Acrylate Polymerization Reactions: Methyl Methacrylate and Methyl Acrylate Propagation

Yu, Xinrui, Pfaendtner, Jim, Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 708 KB

english, 2008

42

Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study

White, Andrew D., Keefe, Andrew J., Ella-Menye, Jean-Rene, Nowinski, Ann K., Shao, Qing, Pfaendtner, Jim, Jiang, Shaoyi

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

43

Exhaustively Sampling Peptide Adsorption with Metadynamics

Deighan, Michael, Pfaendtner, Jim

Journal:

Year:

2013

Language:

english

File:

PDF, 1.75 MB

english, 2013

44

Quantum Chemical Investigation of Low-Temperature Intramolecular Hydrogen Transfer Reactions of Hydrocarbons

Pfaendtner, Jim, Yu, Xinrui, Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 112 KB

english, 2006

45

Characterizing the Catalyzed Hydrolysis of β-1,4 Glycosidic Bonds Using Density Functional Theory

Fleming, Kelly L., Pfaendtner, Jim

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 812 KB

english, 2013

46

An Assimilated Dataset for Earth Science Applications

Schubert, Siegfried D., Rood, Richard B., Pfaendtner, James

Journal:

Bulletin of the American Meteorological Society

Year:

1993

File:

PDF, 1.28 MB

1993

47

Fast Pyrolysis of Wood for Biofuels: Spatiotemporally Resolved Diffuse Reflectance In situ Spectroscopy of Particles

Paulsen, Alex D., Hough, Blake R., Williams, C. Luke, Teixeira, Andrew R., Schwartz, Daniel T., Pfaendtner, Jim, Dauenhauer, Paul J.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

48

Simulation Reveals Fundamental Behavior of the Actin Filament and Arp2/3 Branch Junction

Pfaendtner, Jim, Voth, Gregory A.

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 39 KB

english, 2010

49

Structural Insights on the Statherin N-Terminal Binding Domain in the Adsorbed State

Deighan, Michael, Weidner, Tobias, Pfaendtner, Jim

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 178 KB

english, 2014

50

Studying the Effects of Methionine Oxidation on Human Fibrin with Multiscale Simulations

Burney, Patrick R., Pfaendtner, Jim

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 60 KB

english, 2014

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