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1

Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

Li, Wei, Sun, Yi-Yang, Li, Linqiu, Zhou, Zhaohui, Tang, Jianfeng, Prezhdo, Oleg V.

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 1.61 MB

english, 2018

2

Shape-controlled synthesis of silver nanoparticles: Ab initio study of preferential surface coordination with citric acid

Dmitri S. Kilin, Oleg V. Prezhdo, Younan Xia

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 365 KB

english, 2008

3

Aromaticity indices revisited: refinement and application to certain five-membered ring heterocycles

Serghey I Kotelevskii, Oleg V Prezhdo

Journal:

Year:

2001

Language:

english

File:

PDF, 187 KB

english, 2001

4

Non-adiabatic molecular dynamics simulation of ultrafast solar cell electron transfer

William Stier, Oleg V. Prezhdo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 257 KB

english, 2003

5

Nanotube devices: Watching electrons in real time

Habenicht, Bradley F., Prezhdo, Oleg V.

Journal:

Nature Nanotechnology

Year:

2008

Language:

english

File:

PDF, 184 KB

english, 2008

6

A new model of chemical bonding in ionic melts

Chaban, Vitaly V., Pereverzev, Yuriy V., Prezhdo, Oleg V.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 846 KB

english, 2012

7

Confinement by Carbon Nanotubes Drastically Alters the Boiling and Critical Behavior of Water Droplets

Chaban, Vitaly V., Prezhdo, Victor V., Prezhdo, Oleg V.

Journal:

Year:

2012

Language:

english

File:

PDF, 458 KB

english, 2012

8

Multiple Exciton Generation and Recombination Dynamics in Small Si and CdSe Quantum Dots: An Ab Initio Time-Domain Study

Hyeon-Deuk, Kim, Prezhdo, Oleg V.

Journal:

Year:

2012

Language:

english

File:

PDF, 3.22 MB

english, 2012

9

Colloidal Semiconductor Quantum Dots with Tunable Surface Composition

Wei, Helen Hsiu-Ying, Evans, Christopher M., Swartz, Brett D., Neukirch, Amanda J., Young, Jeremy, Prezhdo, Oleg V., Krauss, Todd D.

Journal:

Year:

2012

Language:

english

File:

PDF, 2.79 MB

english, 2012

10

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

Akimov, Alexey V., Prezhdo, Oleg V.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 3.15 MB

english, 2013

11

Herman–Kluk allows analysis of quantum discrete breathers in higher dimensional systems

Igumenshchev, Kirill, Ovchinnikov, Misha, Prezhdo, Oleg V.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 348 KB

english, 2012

12

Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

Akimov, Alexey V., Prezhdo, Oleg V.

Journal:

Chemical Reviews

Year:

2015

Language:

english

File:

PDF, 7.69 MB

english, 2015

13

SPIE Proceedings [SPIE Optical Science and Technology, SPIE's 48th Annual Meeting - San Diego, CA (Sunday 3 August 2003)] Physical Chemistry of Interfaces and Nanomaterials II - Non-adiabatic molecular dynamics simulation of the ultrafast electron transfer from a molecular electron donor to the TiO2 acceptor

Stier, William, Duncan, Walter R., Prezhdo, Oleg V., Lian, Tianquan, Dai, Hai-Lung

Year:

2003

Language:

english

File:

PDF, 1.48 MB

english, 2003

14

SPIE Proceedings [SPIE SPIE NanoScience + Engineering - San Diego, CA (Sunday 2 August 2009)] Physical Chemistry of Interfaces and Nanomaterials VIII - The influence of surface hydration on the interfacial electron transfer dynamics from Rhodamine B into SnO2

Snoeberger III, Robert C., Lian, Tianquan, Batista, Victor S., Monti, Oliver L. A., Prezhdo, Oleg V.

Year:

2009

Language:

english

File:

PDF, 3.04 MB

english, 2009

15

Electron Solvation in Liquid Ammonia: Lithium, Sodium, Magnesium, and Calcium as Electron Sources

Chaban, Vitaly V., Prezhdo, Oleg V.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.01 MB

english, 2016

16

Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID

Pal, Sougata, Trivedi, Dhara J., Akimov, Alexey V., Aradi, Bálint, Frauenheim, Thomas, Prezhdo, Oleg V.

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 2.89 MB

english, 2016

17

Recent Progress in Surface Hopping: 2011-2015

Wang, Linjun, Akimov, Alexey V., Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry Letters

Year:

2016

Language:

english

File:

PDF, 1.46 MB

english, 2016

18

Energy Storage in Cubane Derivatives and Their Real-Time Decomposition: Computational Molecular Dynamics and Thermodynamics

Chaban, Vitaly V., Prezhdo, Oleg V.

Journal:

ACS Energy Letters

Year:

2016

Language:

english

File:

PDF, 1.22 MB

english, 2016

19

SPIE Proceedings [SPIE SPIE NanoScience + Engineering - San Diego, California (Sunday 1 August 2010)] Physical Chemistry of Interfaces and Nanomaterials IX - Generation of micro- and nano-droplets containing immiscible solutions in view of optical studies

Nastasa, V., Prezhdo, Oleg V., Karapantsios, T., Samaras, K., Dafnopatidou, E., Pradines, V., Miller, R., Pascu, M. L.

Year:

2010

Language:

english

File:

PDF, 287 KB

english, 2010

20

Laser-Induced Explosion of Nitrated Carbon Nanotubes: Non-Adiabatic and Reactive Molecular Dynamics Simulations

Chaban, Vitaly V., Pal, Sougata, Prezhdo, Oleg V.

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.71 MB

english, 2016

21

Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH3NH3PbBr3 Perovskite: Time-Domain Ab Initio Analysis

Zhang, Zhaosheng, Long, Run, Tokina, Marina V., Prezhdo, Oleg V.

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 1023 KB

english, 2017

22

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis

Liu, Lihong, Fang, Weihai, Long, Run, Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 749 KB

english, 2018

23

C 2 N-supported single metal ion catalysts for HCOOH dehydrogenation

Zhong, Wenhui, Liu, Yuxia, Deng, Mingsen, Zhang, Yachao, Jia, Chuanyi, Prezhdo, Oleg V., Yuan, Jianyong, Jiang, Jun

Journal:

Journal of Materials Chemistry A

Year:

2018

Language:

english

File:

PDF, 2.39 MB

english, 2018

24

Superatom Molecular Orbital as an Interfacial Charge Separation State

Guo, Hongli, Zhao, Chuanyu, Zheng, Qijing, Lan, Zhenggang, Prezhdo, Oleg V., Saidi, Wissam A., Zhao, Jin

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 911 KB

english, 2018

25

Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD Software

Sifain, Andrew E., Bjorgaard, Josiah A., Nelson, Tammie R., Nebgen, Benjamin T., White, Alexander J., Gifford, Brendan J., Gao, David W., Prezhdo, Oleg V., Fernandez-Alberti, Sebastian, Roitberg, Adri

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 6.98 MB

english, 2018

26

Persistent Quantum Coherence and Strong Coupling Enable Fast Electron Transfer across the CdS/TiO2 Interface: a Time-domain Ab initio Simulation

Mehdipour, Hamid, Akimov, Alexey V., Jankowska, Joanna, Rezakhanai, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H., Moshfegh, Alireza Zaker, Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 839 KB

english, 2018

27

First-principles determination of the ultrahigh electrical and thermal conductivity in free-electron metals via pressure tuning the electron-phonon coupling factor

Giri, Ashutosh, Gaskins, John T., Li, Linqiu, Wang, Yi-Siang, Prezhdo, Oleg V., Hopkins, Patrick E.

Journal:

Physical Review B

Year:

2019

File:

PDF, 2.09 MB

2019

28

Ehrenfest and classical path dynamics with decoherence and detailed balance

Nijjar, Parmeet, Jankowska, Joanna, Prezhdo, Oleg V.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.23 MB

english, 2019

29

Triplet Excitons in Small Helium Clusters

Nijjar, Parmeet, Krylov, Anna I., Prezhdo, Oleg V., Vilesov, Andrey F., Wittig, Curt

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 5.60 MB

english, 2019

30

CO2 Photoreduction on Metal Oxide Surface is Driven by Transient Capture of Hot Electrons: Ab initio Quantum Dynamics Simulation

Chu, Weibin, Zheng, Qijing, Prezhdo, Oleg V., Zhao, Jin

Journal:

Journal of the American Chemical Society

Year:

2020

Language:

english

File:

PDF, 874 KB

english, 2020

31

Structural Deformation Controls Charge Losses in MAPbI 3 : Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics

Zhou, Guoqing, Chu, Weibin, Prezhdo, Oleg V.

Journal:

ACS Energy Letters

Year:

2020

File:

PDF, 804 KB

2020

32

Ab initio quantum dynamics of charge carriers in graphitic carbon nitride nanosheets

Agrawal, Sraddha, Lin, Wei, Prezhdo, Oleg V., Trivedi, Dhara J.

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 2.48 MB

2020

33

Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning

Chu, Weibin, Saidi, Wissam A., Prezhdo, Oleg V.

Journal:

Year:

2020

File:

PDF, 854 KB

2020

34

Synthesis and Scintillating Efficiencies of 2,5-Diarylthiazoles with Intramolecular Hydrogen Bond.

Oleg V. Prezhdo, Irina V. Lysova, Vitalii B. Distanov, Victor V. Prezhdo

Journal:

Year:

2004

File:

PDF, 19 KB

2004

35

ChemInform Abstract: Theoretical Aspects of the Biological Catch Bond

Oleg V. Prezhdo, Yuriy V. Pereverzev

Journal:

Year:

2009

File:

PDF, 15 KB

2009

36

ChemInform Abstract: Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain ab initio Studies

Oleg V. Prezhdo

Journal:

Year:

2010

File:

PDF, 15 KB

2010

37

ChemInform Abstract: Excited States and Optical Absorption of Small Semiconducting Clusters: Dopants, Defects and Charging

Sean A. Fischer, Christine M. Isborn, Oleg V. Prezhdo

Journal:

Year:

2011

File:

PDF, 18 KB

2011

38

Macroscopic Order and Electro-Optic Response of Dipolar Chromophore–Polymer Materials

Yuriy V. Pereverzev, Oleg V. Prezhdo, Larry R. Dalton

Journal:

Year:

2004

Language:

english

File:

PDF, 309 KB

english, 2004

39

Synthesis of 2-chloroalkyl-1,4-naphthoquinones and their reactivity in the formation of autocomplexes

Victor Prezhdo, Oleg Prezhdo, Elena Ovsiankina

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

1995

Language:

english

File:

PDF, 406 KB

english, 1995

40

Multiple excitons and the electron–phonon bottleneck in semiconductor quantum dots: An ab initio perspective

Oleg V. Prezhdo

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 949 KB

english, 2008

41

Synthesis and spectral-luminescent characteristics of N-substituted 1,8-naphthalimides

Oleg V. Prezhdo, Boris V. Uspenskii, Victor V. Prezhdo, Wojciech Boszczyk, Vitalii B. Distanov

Journal:

Dyes and Pigments

Year:

2007

Language:

english

File:

PDF, 236 KB

english, 2007

42

Ab initio study of exciton transfer dynamics from a core–shell semiconductor quantum dot to a porphyrin-sensitizer

Dmitri S. Kilin, Kiril Tsemekhman, Oleg V. Prezhdo, Eduard I. Zenkevich, Christian von Borczyskowski

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2007

Language:

english

File:

PDF, 1011 KB

english, 2007

43

Photoinduced electron dynamics at the chromophore–semiconductor interface: A time-domain ab initio perspective

Oleg V. Prezhdo, Walter R. Duncan, Victor V. Prezhdo

Journal:

Progress in Surface Science

Year:

2009

Language:

english

File:

PDF, 2.55 MB

english, 2009

44

Graphene — The ultimate surface material

Oleg V. Prezhdo

Journal:

Surface Science

Year:

2011

Language:

english

File:

PDF, 141 KB

english, 2011

45

Synthesis and scintillating efficiencies of 2,5-diarylthiazoles with intramolecular hydrogen bond

Oleg V. Prezhdo, Irina V. Lysova, Vitalii B. Distanov, Victor V. Prezhdo

Journal:

Tetrahedron Letters

Year:

2004

Language:

english

File:

PDF, 257 KB

english, 2004

46

Mean-field theory of acentric order of chromophores with displaced dipoles

Yuriy V. Pereverzev, Oleg V. Prezhdo, Larry R. Dalton

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 126 KB

english, 2001

47

Quantized mean-field approximation

Craig Brooksby, Oleg V. Prezhdo

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 108 KB

english, 2001

48

Structural origin of the enhanced electro-optic response of dendrimeric systems

Yuriy V Pereverzev, Oleg V Prezhdo, Larry R Dalton

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 190 KB

english, 2003

49

Quantum interference by non-interacting classical trajectories evolving on a quasi-classical potential

Craig Brooksby, Oleg V Prezhdo

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 245 KB

english, 2003

50

Non-adiabatic molecular dynamics with quantum solvent effects

Oleg V. Prezhdo, Craig Brooksby

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 190 KB

english, 2003

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