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1

Structural Rearrangement of Au–Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study

Xu, Cong-Qiao, Lee, Mal-Soon, Wang, Yang-Gang, Cantu, David C., Li, Jun, Glezakou, Vassiliki-Alexandra, Rousseau, Roger

Journal:

Year:

2017

Language:

english

File:

PDF, 1.31 MB

english, 2017

2

Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase

Yang, Guoju, Akhade, Sneha A., Chen, Xi, Liu, Yue, Lee, Mal-Soon, Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Lercher, Johannes

Journal:

Angewandte Chemie International Edition

Year:

2018

Language:

english

File:

PDF, 1.89 MB

english, 2018

3

Atomic Origins of Self-healing Function in Cement-polymer Composites

Nguyen, Manh-Thuong, Wang, Zheming, Rod, Kenton A., Childers, Matthew Ian, Fernandez, Carlos A, Koech, Phillip K, Bennett, Wendy D., Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

ACS Applied Materials & Interfaces

Year:

2017

Language:

english

File:

PDF, 1.68 MB

english, 2017

4

Chemical transformations of captured CO2 into cyclic and polymeric carbonates

Kothandaraman, Jotheeswari, Zhang, Jun, Glezakou, Vassiliki-Alexandra, Mock, Michael T., Heldebrant, David J.

Journal:

Journal of CO2 Utilization

Year:

2019

File:

PDF, 1.86 MB

2019

5

Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications

Rod, Kenton A., Fernandez, Carlos A., Nguyen, Manh-Thuong, Gardiner, James B., Huerta, Nicolas J., Glezakou, Vassiliki-Alexandra, Varga, Tamas, Rousseau, Roger, Koech, Phillip K.

Journal:

Cement and Concrete Composites

Year:

2020

File:

PDF, 1.59 MB

2020

6

Impact of pH on Aqueous-Phase Phenol Hydrogenation Catalyzed by Carbon-Supported Pt and Rh

Singh, Nirala, Lee, Mal Soon, Akhade, Sneha A, Cheng, Guanhua, Camaioni, Donald M., Gutiérrez, Oliver Y., Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Lercher, Johannes A., Campbell, Charles T.

Journal:

Year:

2018

Language:

english

File:

PDF, 400 KB

english, 2018

7

Author Correction: Theoretical insights into the surface physics and chemistry of redox-active oxides

Rousseau, Roger, Glezakou, Vassiliki-Alexandra, Selloni, Annabella

Journal:

Nature Reviews Materials

Year:

2020

File:

PDF, 309 KB

2020

8

Theoretical insights into the surface physics and chemistry of redox-active oxides

Rousseau, Roger, Glezakou, Vassiliki-Alexandra, Selloni, Annabella

Journal:

Nature Reviews Materials

Year:

2020

File:

PDF, 3.95 MB

2020

9

Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates

Singh, Nirala, Nguyen, Manh-Thuong, Cantu, David C., Mehdi, B. Layla, Browning, Nigel D., Fulton, John L., Zheng, Jian, Balasubramanian, Mahalingam, Gutiérrez, Oliver Y., Glezakou, Vassiliki-Alexandra

Journal:

Journal of Catalysis

Year:

2018

Language:

english

File:

PDF, 3.35 MB

english, 2018

10

The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+Oxygenates

Glezakou, Vassiliki-Alexandra, Jaffe, John E., Rousseau, Roger, Mei, Donghai, Kathmann, Shawn M., Albrecht, Karl O., Gray, Michel J., Gerber, Mark A.

Journal:

Topics in Catalysis

Year:

2012

Language:

english

File:

PDF, 535 KB

english, 2012

11

Dimerization Induced Deprotonation of Water on RuO 2 (110)

Mu, Rentao, Cantu, David C., Lin, Xiao, Glezakou, Vassiliki-Alexandra, Wang, Zhitao, Lyubinetsky, Igor, Rousseau, Roger, Dohnálek, Zdenek

Journal:

The Journal of Physical Chemistry Letters

Year:

2014

Language:

english

File:

PDF, 2.50 MB

english, 2014

12

Steam reforming of hydrocarbons from biomass-derived syngas over MgAl2O4-supported transition metals and bimetallic IrNi catalysts

Dagle, Vanessa Lebarbier, Dagle, Robert, Kovarik, Libor, Genc, Arda, Wang, Yang-Gang, Bowden, Mark, Wan, Haiying, Flake, Matthew, Glezakou, Vassiliki-Alexandra, King, David L., Rousseau, Roger

Journal:

Applied Catalysis B: Environmental

Year:

2016

Language:

english

File:

PDF, 2.06 MB

english, 2016

13

Probing equilibrium of molecular and deprotonated water on TiO 2 (110)

Wang, Zhi-Tao, Wang, Yang-Gang, Mu, Rentao, Yoon, Yeohoon, Dahal, Arjun, Schenter, Gregory K., Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Lyubinetsky, Igor, Dohnálek, Zdenek

Journal:

Proceedings of the National Academy of Sciences

Year:

2017

Language:

english

File:

PDF, 983 KB

english, 2017

14

Shedding light on black titania

Glezakou, Vassiliki-Alexandra, Rousseau, Roger

Journal:

Nature Materials

Year:

2018

Language:

english

File:

PDF, 1.00 MB

english, 2018

15

MOLECULARâLEVEL OVERHAULING GAPâ1/TEG POSTâCOMBUSTION CO2 CAPTURE SOLVENTS

Cantu, David C., Malhotra, Deepika, Koech, Phillip K., Zhang, Difan, Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Page, Jordan, Zheng, Feng, Perry, Robert J., Heldebrant, David

Journal:

Year:

2020

File:

PDF, 6.79 MB

2020

16

Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity.

Cantu, David C., Lee, Juntaek, Lee, Mal-Soon, Heldebrant, David J., Koech, Phillip K, Freeman, Charles J., Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 1.07 MB

english, 2016

17

Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms

Doudin, Nassar, Yuk, Simuck Francis, Marcinkowski, Matthew D., Nguyen, Manh-Thuong, Liu, Jin-Cheng, Wang, Yang, Novotny, Zbynek, Kay, Bruce D., Li, Jun, Glezakou, Vassiliki-Alexandra, Parkinson, Garet

Journal:

Year:

2019

File:

PDF, 1.36 MB

2019

18

Impact of Cr and Co on 99Tc retention in magnetite: A combined study of ab initio molecular dynamics and experiments

Lee, Mal-Soon, Saslow, Sarah A., Um, Wooyong, Kim, Dong-Sang, Kruger, Albert A., Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

Journal of Hazardous Materials

Year:

2019

File:

PDF, 3.22 MB

2019

19

Properties of polyvinylchloride in solution: an hydrodynamic and vibrational spectroscopy study

Vassiliki-Alexandra Glezakou, Maria Soutzidou, Christos Loukoutos, Ioannis Xexakis, Kyriakos G. Viras

Journal:

Journal of Polymer Science Part B: Polymer Physics

Year:

1999

Language:

english

File:

PDF, 149 KB

english, 1999

20

Structure and Dynamics of CO 2 on Rutile TiO 2 (110)-1×1

Lin, Xiao, Yoon, Yeohoon, Petrik, Nikolay G., Li, Zhenjun, Wang, Zhi-Tao, Glezakou, Vassiliki-Alexandra, Kay, Bruce D., Lyubinetsky, Igor, Kimmel, Greg A., Rousseau, Roger, Dohnálek, Zdenek

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.21 MB

english, 2012

21

Structure, Bonding, and Heats of Formation of Silatitanacyclobutanes

Glezakou, Vassiliki-Alexandra, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 155 KB

english, 1997

22

Polymer-Cement Composites with Self-Healing Ability for Geothermal and Fossil Energy Applications

Childers, M. Ian, Nguyen, Manh-Thuong, Rod, Kenton A., Koech, Phillip K., Um, Wooyong, Chun, Jaehun, Glezakou, Vassiliki-Alexandra, Linn, Diana, Roosendaal, Timothy J, Wietsma, Thomas W., Huerta, Nico

Journal:

Chemistry of Materials

Year:

2017

Language:

english

File:

PDF, 5.02 MB

english, 2017

23

Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study

Donghai Mei, Roger Rousseau, Shawn M. Kathmann, Vassiliki-Alexandra Glezakou, Mark H. Engelhard, Weilin Jiang, Chongmin Wang, Mark A. Gerber, James F. White, Don J. Stevens

Journal:

Journal of Catalysis

Year:

2010

Language:

english

File:

PDF, 1.64 MB

english, 2010

24

Impeding 99Tc(IV) mobility in novel waste forms

Lee, Mal-Soon, Um, Wooyong, Wang, Guohui, Kruger, Albert A., Lukens, Wayne W., Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

Nature Communications

Year:

2016

Language:

english

File:

PDF, 662 KB

english, 2016

25

A Molecular Level Investigation of CH 4 and CO 2 Adsorption in Hydrated Ca-Montmorillonite

Lee, Mal-Soon, McGrail, B. Peter, Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

26

Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

Nguyen, Manh-Thuong, Akhade, Sneha A., Cantu, David C., Lee, Mal-Soon, Glezakou, Vassiliki-Alexandra, Rousseau, Roger

Journal:

Catalysis Today

Year:

2019

Language:

english

File:

PDF, 1.79 MB

english, 2019

27

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Zhang, Jun, Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Nguyen, Manh-Thuong

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 5.57 MB

2020

28

On the electron affinity of B2

Glezakou, Vassiliki-Alexandra, Taylor, Peter

Journal:

European Journal of Mass Spectrometry

Year:

2009

Language:

english

File:

PDF, 361 KB

english, 2009

29

Integrated Solvent Design for CO 2 Capture and Viscosity Tuning

Cantu, David C., Malhotra, Deepika, Koech, Phillip K., Heldebrant, David J., Zheng, Richard (Feng), Freeman, Charles J., Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

Energy Procedia

Year:

2017

Language:

english

File:

PDF, 335 KB

english, 2017

30

Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms

Doudin, Nassar, Yuk, Simuck Francis, Marcinkowski, Matthew D., Nguyen, Manh-Thuong, Liu, Jin-Cheng, Wang, Yang, Novotny, Zbynek, Kay, Bruce D., Li, Jun, Glezakou, Vassiliki-Alexandra, Parkinson, Garet

Journal:

Year:

2019

Language:

english

File:

PDF, 1.36 MB

english, 2019

31

Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts

Akhade, Sneha A., Winkelman, Austin, Lebarbier Dagle, Vanessa, Kovarik, Libor, Yuk, Simuck F., Lee, Mal-Soon, Zhang, Jun, Padmaperuma, Asanga B., Dagle, Robert A., Glezakou, Vassiliki-Alexandra, Wang,

Journal:

Journal of Catalysis

Year:

2020

File:

PDF, 695 KB

2020

32

Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5

Alexopoulos, Konstantinos, Lee, Mal-Soon, Liu, Yue, Zhi, Yuchun, Liu, Yuanshuai, Reyniers, Marie-Françoise, Marin, Guy B., Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Lercher, Johannes A.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 3.12 MB

english, 2016

33

Trends in Homolytic Bond Dissociation Energies of Five- and Six-Coordinate Hydrides of Group 9 Transition Metals: Co, Rh, Ir

Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Elbert, Stephen T., Franz, James A.

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 756 KB

english, 2017

34

Are Water-lean Solvent Systems Viable for Post-Combustion CO 2 Capture?

Heldebrant, David J., Koech, Phillip K., Rousseau, Roger, Glezakou, Vassiliki-Alexandra, Cantu, David, Malhotra, Deepika, Zheng, Feng, Whyatt, Greg, Freeman, Charles J., Bearden, Mark D.

Journal:

Energy Procedia

Year:

2017

Language:

english

File:

PDF, 526 KB

english, 2017

35

Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Bramley, Gabriel, Nguyen, Manh-Thuong, Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Skylaris, Chris-Kriton

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 267 KB

2020

36

Molecular Simulation Analysis and X-ray Absorption Measurement of Ca 2+ , K + and Cl - Ions in Solution

Dang, Liem X., Schenter, Gregory K., Glezakou, Vassiliki-Alexandra, Fulton, John L.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 466 KB

english, 2006

37

Dynamics, Stability, and Adsorption States of Water on Oxidized RuO 2 (110)

Nguyen, Manh-Thuong, Mu, Rentao, Cantu, David C., Lyubinetsky, Igor, Glezakou, Vassiliki-Alexandra, Dohnalek, Zdenek, Rousseau, Roger

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.84 MB

english, 2017

38

Correction to Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

Lu, Jun-Bo, Cantu, David C., Nguyen, Manh-Thuong, Li, Jun, Glezakou, Vassiliki-Alexandra, Rousseau, Roger

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 370 KB

2020

39

A General Protocol for the Accurate Predictions of Molecular 13C/1H NMR Chemical Shifts via Machine Learning-Augmented DFT

Gao, Peng, Zhang, Jun, Peng, Qian, Zhang, Jie, Glezakou, Vassiliki-Alexandra

Journal:

Journal of Chemical Information and Modeling

Year:

2020

File:

PDF, 1.12 MB

2020

40

Single-step conversion of ethanol to n-butenes over Ag-ZrO2/SiO2 catalysts

Dagle, Vanessa, Winkelman, Austin D, Jaegers, Nicholas R., Saavedra-Lopez, Johnny, Hu, Jian Zhi, Engelhard, Mark H., Habas, Susan E., Akhade, Sneha A, Kovarik, Libor, Glezakou, Vassiliki-Alexandra, Ro

Journal:

Year:

2020

File:

PDF, 951 KB

2020

41

Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight

Glezakou, Vassiliki-Alexandra, Dupuis, Michel, Mundy, Christopher J.

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 520 KB

english, 2007

42

Analysis of Bonding Patterns in the Valence Isoelectronic Series O 3 , S 3 , SO 2 , and OS 2 in Terms of Oriented Quasi-Atomic Molecular Orbitals †

Glezakou, Vassiliki-Alexandra, Elbert, Stephen T., Xantheas, Sotiris S., Ruedenberg, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.10 MB

english, 2010

43

Heterogeneous catalysis in complex, condensed reaction media

Cantu, David C., Wang, Yang-Gang, Yoon, Yeohoon, Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Weber, Robert S.

Journal:

Catalysis Today

Year:

2016

Language:

english

File:

PDF, 1.30 MB

english, 2016

44

Structure-Property Reduced Order Model for Viscosity Prediction in Single-Component CO2-Binding Organic Liquids

Cantu, David C., Malhotra, Deepika, Koech, Phillip, Heldebrant, David J, Zheng, Feng (Richard), Freeman, Charles, Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

Green Chemistry

Year:

2016

Language:

english

File:

PDF, 1.17 MB

english, 2016

45

Erratum to “A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes”

Cantu, David C., Padmaperuma, Asanga B., Nguyen, Manh-Thuong, Akhade, Sneha A., Yoon, Yeohoon, Wang, Yang-Gang, Lee, Mal-Soon, Glezakou, Vassiliki-Alexandra, Rousseau, Roger, Lilga, Michael A.

Journal:

Year:

2019

File:

PDF, 290 KB

2019

46

Electrochemically tunable proton coupled electron transfer in Pd-catalyzed benzaldehyde hydrogenation

Koh, Katherine, Sanyal, Udishnu, Lee, Mal-Soon, Cheng, Guanhua, Song, Miao, Glezakou, Vassiliki-Alexandra, Liu, Yue, Li, Dongsheng, Rousseau, Roger, Gutiérrez, Oliver Y., Karkamkar, Abhijeet, Derewins

Journal:

Angewandte Chemie International Edition

Year:

2019

File:

PDF, 1003 KB

2019

47

Impact of Cr and Co on 99Tc retention in magnetite: A combined study of ab initio molecular dynamics and experiments

Lee, Mal-Soon, Saslow, Sarah A., Um, Wooyong, Kim, Dong-Sang, Kruger, Albert A., Rousseau, Roger, Glezakou, Vassiliki-Alexandra

Journal:

Journal of Hazardous Materials

Year:

2019

Language:

english

File:

PDF, 3.22 MB

english, 2019

48

Cluster-Models for Uranyl(VI) Adsorption on α-Alumina

Glezakou, Vassiliki-Alexandra, deJong, Wibe A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

49

Electrochemically tunable proton coupled electron transfer in Pd-catalyzed benzaldehyde hydrogenation

Koh, Katherine, Sanyal, Udishnu, Lee, Mal-Soon, Cheng, Guanhua, Song, Miao, Glezakou, Vassiliki-Alexandra, Liu, Yue, Li, Dongsheng, Rousseau, Roger, Gutiérrez, Oliver Y., Karkamkar, Abhijeet, Derewins

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 1003 KB

english, 2019

50

Selective acetylene hydrogenation over single metal atoms supported on Fe 3 O 4 (001): A first-principle study

Yuk, Simuck F., Collinge, Greg, Nguyen, Manh-Thuong, Lee, Mal-Soon, Glezakou, Vassiliki-Alexandra, Rousseau, Roger

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 3.78 MB

2020

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