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1

Simulation of coherent control of hydroxyl formed due to HCl adsorption on MgO(0 0 1)

Andreas Markmann, Jacob L. Gavartin, Alexander L. Shluger

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 501 KB

english, 2006

2

The vulnerable nanoscale dielectric

Marshall Stoneham, Jacob Gavartin, David Muñoz Ramo, Alexander Shluger

Journal:

physica status solidi (a)

Year:

2007

Language:

english

File:

PDF, 227 KB

english, 2007

3

Ab initio modeling of electron-phonon coupling in high-k dielectrics

Jacob Gavartin, Alexander Shluger

Journal:

physica status solidi (c)

Year:

2006

Language:

english

File:

PDF, 214 KB

english, 2006

4

Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation

Alexander L Shluger, Jacob L Gavartin, Marek A Szymanski, A Marshall Stoneham

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2000

Language:

english

File:

PDF, 216 KB

english, 2000

5

Tight-binding molecular dynamics simulations of the vibration properties of α-titanium

Jacob L. Gavartin, David J. Bacon

Journal:

Computational Materials Science

Year:

1998

Language:

english

File:

PDF, 440 KB

english, 1998

6

Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study

Milman, Victor, Perlov, Alexander, Refson, Keith, Clark, Stewart J, Gavartin, Jacob, Winkler, Bjoern

Journal:

Journal of Physics Condensed Matter

Year:

2009

Language:

english

File:

PDF, 611 KB

english, 2009

7

Electronic Properties of Structural Defects at the MgO (001) Surface

Sushko, Peter V., Gavartin, Jacob L., Shluger, Alexander L.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 143 KB

english, 2002

8

Periodic density functional plane wave calculations of triplet exciton in NaCl

Gavartin, Jacob L., Shluger, Alexander L.

Journal:

Radiation Effects and Defects in Solids

Year:

2001

Language:

english

File:

PDF, 394 KB

english, 2001

9

Chemisorption of HCl to the MgO(001) surface: A DFT study

Markmann, Andreas, Gavartin, Jacob L., Shluger, Alexander L.

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 772 KB

english, 2006

10

Thermal fluctuations, localization, and self-trapping in a polar crystal: Combined shell-model molecular dynamics and quantum chemical approach

Gavartin, Jacob L., Shluger, Alexander L.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 154 KB

english, 2001

11

Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

Gavartin, Jacob L., Sushko, Peter V., Shluger, Alexander L.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 252 KB

english, 2003

12

[ECS 210th ECS Meeting - Cancun, Mexico (October 29-November 3, 2006)] ECS Transactions - Polaron-like Charge Trapping in Oxygen Deficient and Disordered HfO2: Theoretical Insight

Gavartin, Jacob L., Munoz Ramo, David, Shluger, Alexander, Bersuker, Gennadi

Year:

2006

Language:

english

File:

PDF, 863 KB

english, 2006

13

[ECS 216th ECS Meeting - Vienna, Austria (October 4 - October 9, 2009)] ECS Transactions - Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach

Gavartin, Jacob, Sarwar, Misbah, Papageorgopoulos, Dimitrios, Gunn, David, Garcia, Sonia, Perlov, Alexander, Krzystala, Arek, Ormsby, Dan L., Thompsett, David, Goldbeck-Wood, Gerhard, Andersen, Amity,

Year:

2009

Language:

english

File:

PDF, 428 KB

english, 2009

14

Effects of zero-point phonons and atomic correlations on the electronic properties of crystalline MgO at finite temperatures

Gavartin, Jacob L

Journal:

Journal of Physics Condensed Matter

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

15

SPIE Proceedings [SPIE SPIE Organic Photonics + Electronics - San Diego, California, United States (Sunday 17 August 2014)] Organic Light Emitting Materials and Devices XVIII - Virtual screening for OLED materials

So, Franky, Adachi, Chihaya, Halls, Mathew D., Giesen, David J., Hughes, Thomas F., Goldberg, Alexander, Cao, Yixiang, Kwak, H. Shaun, Gavartin, Jacob

Year:

2014

Language:

english

File:

PDF, 575 KB

english, 2014

16

SPIE Proceedings [SPIE SPIE Organic Photonics + Electronics - San Diego, California, United States (Sunday 28 August 2016)] Organic Light Emitting Materials and Devices XX - Accelerated discovery of OLED materials through atomic-scale simulation

So, Franky, Adachi, Chihaya, Kim, Jang-Joo, Halls, Mathew D., Giesen, David J., Hughes, Thomas F., Goldberg, Alexander, Cao, Yixiang, Kwak, H. Shaun, Mustard, Thomas J., Gavartin, Jacob L.

Year:

2016

Language:

english

File:

PDF, 999 KB

english, 2016

17

SPIE Proceedings [SPIE SPIE Organic Photonics + Electronics - San Diego, California, United States (Sunday 28 August 2016)] Organic Light Emitting Materials and Devices XX - Virtual screening and evaluation of highly efficient organometallic light-emitting materials

So, Franky, Adachi, Chihaya, Kim, Jang-Joo, Kwak, H. Shaun, Giesen, David J., Hughes, Thomas F., Goldberg, Alexander, Cao, Yixiang, Gavartin, Jacob, Dixon, Steve, Halls, Mathew D.

Year:

2016

Language:

english

File:

PDF, 423 KB

english, 2016

18

Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts

Sarwar, Misbah, Gavartin, Jacob L., Martinez Bonastre, Alex, Garcia Lopez, Sonia, Thompsett, David, Ball, Sarah C., Krzystala, Arek, Goldbeck, Gerhard, French, Samuel A.

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 3.10 MB

2020

19

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

Afzal, Mohammad Atif Faiz, Browning, Andrea R., Goldberg, Alexander, Halls, Mathew D., Gavartin, Jacob L., Morisato, Tsuguo, Hughes, Thomas F., Giesen, David J., Goose, Joseph E.

Journal:

ACS Applied Polymer Materials

Year:

2020

File:

PDF, 2.71 MB

2020

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