Jakubikova, Elena: search on Z-Library

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1

Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry

Ashley, Daniel C., Jakubikova, Elena

Journal:

Coordination Chemistry Reviews

Year:

2017

Language:

english

File:

PDF, 765 KB

english, 2017

2

Excited-State Switching between Ligand-Centered and Charge Transfer Modulated by Metal–Carbon Bonds in Cyclopentadienyl Iridium Complexes

Deaton, Joseph C., Taliaferro, Chelsea M., Pitman, Catherine L., Czerwieniec, Rafał, Jakubikova, Elena, Miller, Alexander J. M., Castellano, Felix N.

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 2.02 MB

english, 2018

3

Tuning the Redox Potentials and Ligand Field Strength of Fe(II) Polypyridines: The Dual π-Donor and π-Acceptor Character of Bipyridine

Ashley, Daniel C., Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 2.37 MB

english, 2018

4

Electronic Structure and Absorption Properties of Strongly Coupled Porphyrin–Perylene Arrays

High, Judah S., Virgil, Kyle A., Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.17 MB

english, 2015

5

A flexible, redox-active macrocycle enables the electrocatalytic reduction of nitrate to ammonia by a cobalt complex

Xu, Song, Ashley, Daniel C., Kwon, Hyuk-Yong, Ware, Gabrielle R., Chen, Chun-Hsing, Losovyj, Yaroslav, Gao, Xinfeng, Jakubikova, Elena, Smith, Jeremy M.

Journal:

Chemical Science

Year:

2018

Language:

english

File:

PDF, 1.16 MB

english, 2018

6

Comparison of the Reactivity of 2-Li-C 6 H 4 CH 2 NMe 2 with MCl 4 (M=Th, U): Isolation of a Thorium Aryl Complex or a Uranium Benzyne Complex

Seaman, Lani A., Pedrick, Elizabeth A., Tsuchiya, Takashi, Wu, Guang, Jakubikova, Elena, Hayton, Trevor W.

Journal:

Angewandte Chemie International Edition

Year:

2013

Language:

english

File:

PDF, 444 KB

english, 2013

7

Ground-State Electronic Structure of RC-LH1 and LH2 Pigment Assemblies of Purple Bacteria via the EBF-MO Method

Shrestha, Kushal, Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.90 MB

english, 2015

8

Electronic Structure of Covalently Linked Zinc Bacteriochlorin Molecular Arrays: Insights into Molecular Design for NIR Light Harvesting

Shrestha, Kushal, González-Delgado, Jessica M., Blew, James H., Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.70 MB

english, 2014

9

Reaction Path Following with Sparse Interpolation

Nance, James, Jakubikova, Elena, Kelley, C. T.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.78 MB

english, 2014

10

Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. II. Experimental Study Employing Single-Photon Ionization

He, Sheng-Gui, Xie, Yan, Dong, Feng, Heinbuch, Scott, Jakubikova, Elena, Rocca, J. J., Bernstein, Elliot R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.35 MB

english, 2008

11

Quantum Dynamics Simulations of Excited State Energy Transfer in a Zinc - Free-Base Porphyrin Dyad

High, Judah Sterling, Rego, Luis G.C., Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 1.62 MB

english, 2016

12

Comparison of Interfacial Electron Transfer Efficiency in [Fe(ctpy) 2 ] 2+ -TiO 2 and [Fe(cCNC) 2 ] 2+ -TiO 2 Assemblies: Importance of Conformational Sampling

Mukherjee, Sriparna, Liu, Chang, Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 985 KB

english, 2018

13

Exploration of Basis Set Issues for Calculation of Intermolecular Interactions

Jakubikova, Elena, Rappé, Anthony K., Bernstein, Elliot R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 791 KB

english, 2006

14

Correction to Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO 2 Assemblies

Bowman, David N., Blew, James H., Tsuchiya, Takashi, Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 190 KB

english, 2013

15

HOMO Inversion as a Strategy for Improving the Light-Absorption Properties of Fe(II) Chromophores

Mukherjee, Sriparna, Torres, David Esteban, Jakubikova, Elena

Journal:

Chemical Science

Year:

2017

Language:

english

File:

PDF, 2.25 MB

english, 2017

16

Ray-Dutt and Bailar Twists in Fe(II)-Tris(2,2′-bipyridine): Spin States, Sterics, and Fe–N Bond Strengths

Ashley, Daniel C., Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 1.34 MB

english, 2018

17

Molecular Dynamics Simulations on Relaxed Reduced-Dimensional Potential Energy Surfaces

Liu, Chang, Kelley, Carl Tim, Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.19 MB

english, 2019

18

Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions

Xu, Song, Kwon, Hyuk-Yong, Ashley, Daniel C., Chen, Chun-Hsing, Jakubikova, Elena, Smith, Jeremy M.

Journal:

Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 2.20 MB

english, 2019

19

Effects of Peripheral and Axial Substitutions on Electronic Transitions of Tin Naphthalocyanines

Jakubikova, Elena, Campbell, Ian H., Martin, Richard L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.99 MB

english, 2011

20

Reactions of Sulfur Dioxide with Neutral Vanadium Oxide Clusters in the Gas Phase. I. Density Functional Theory Study †

Jakubikova, Elena, Bernstein, Elliot R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 276 KB

english, 2007

21

Fe(II)-Polypyridines as Chromophores in Dye-Sensitized Solar Cells: A Computational Perspective

Jakubikova, Elena, Bowman, David N.

Journal:

Accounts of Chemical Research

Year:

2015

Language:

english

File:

PDF, 2.62 MB

english, 2015

22

Nondirected C–H Activation of Arenes with Cp*Ir(III) Acetate Complexes: An Experimental and Computational Study

Frasco, Daniel A., Mukherjee, Sriparna, Sommer, Roger D., Perry, Cody M., Lambic, Nikola S., Abboud, Khalil A., Jakubikova, Elena, Ison, Elon A.

Journal:

Organometallics

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

23

Approximating Periodic Potential Energy Surfaces with Sparse Trigonometric Interpolation

Morrow, Zack, Liu, Chang, Kelley, Carl Tim, Jakubikova, Elena

Journal:

Journal of Physical Chemistry B

Year:

2019

Language:

english

File:

PDF, 3.78 MB

english, 2019

24

Electronic Structure and Spectroscopy of [Ru(tpy) 2 ] 2+ , [Ru(tpy)(bpy)(H 2 O)] 2+ , and [Ru(tpy)(bpy)(Cl)] +

Jakubikova, Elena, Chen, Weizhong, Dattelbaum, Dana M., Rein, Francisca N., Rocha, Reginaldo C., Martin, Richard L., Batista, Enrique R.

Journal:

Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 2.99 MB

english, 2009

25

Linker dependence of interfacial electron transfer rates in Fe(II)-polypyridine sensitized solar cells

Bowman, David N, Mukherjee, Sriparna, Barnes, Lyndsay J, Jakubikova, Elena

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 979 KB

english, 2015

26

Orbital Analysis and Excited-State Calculations in an Energy-Based Fragmentation Method

Tsuchiya, Takashi, Shrestha, Kushal, Jakubikova, Elena

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 4.41 MB

english, 2013

27

Role of Noncoplanar Conformation in Facilitating Ground State Hole Transfer in Oxidized Porphyrin Dyads

Tsuchiya, Takashi, Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.09 MB

english, 2012

28

Insights into the Spin-State Transitions in [Fe(tpy) 2 ] 2+ : Importance of the Terpyridine Rocking Motion

Nance, James, Bowman, David N., Mukherjee, Sriparna, Kelley, C. T., Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 5.05 MB

english, 2015

29

Electronic Absorption Spectra of Tetrapyrrole-Based Pigments via TD-DFT: A Reduced Orbital Space Study

Shrestha, Kushal, Virgil, Kyle A, Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 2.56 MB

english, 2016

30

Electrode-adsorption activates trans -[Cr(cyclam)Cl 2 ] + for electrocatalytic nitrate reduction

Braley, Sarah E., Ashley, Daniel C., Jakubikova, Elena, Smith, Jeremy M.

Journal:

Chemical Communications

Year:

2020

File:

PDF, 1.85 MB

2020

31

The Influence of Nucleophilic and Redox Pincer Character, and Alkali Metals, on Capture of Oxygen Substrates: The Case of Chromium(II)

Labrum, Nicholas S., Curtin, Gregory M., Jakubikova, Elena, Caulton, Kenneth G.

Journal:

Chemistry - A European Journal

Year:

2020

File:

PDF, 1.92 MB

2020

32

Interfacial Electron Transfer in TiO 2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes †

Jakubikova, Elena, Snoeberger III, Robert C., Batista, Victor S., Martin, Richard L., Batista, Enrique R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.56 MB

english, 2009

33

Density Functional Theory Study of Small Vanadium Oxide Clusters †

Jakubikova, Elena, Rappé, Anthony K., Bernstein, Elliot R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 323 KB

english, 2007

34

Cyclometalated Fe(II) Complexes as Sensitizers in Dye-Sensitized Solar Cells

Mukherjee, Sriparna, Bowman, David N., Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 3.14 MB

english, 2015

35

SCC-DFTB Parameters for FeâC Interactions

Liu, Chang, Batista, Enrique R., Aguirre, NÃ©stor F., Yang, Ping, Cawkwell, M. J., Jakubikova, Elena

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 1.50 MB

2020

36

Influence of Electrolyte Composition on Ultrafast Interfacial Electron Transfer in Fe-Sensitized TiO 2 -Based Solar Cells

Tichnell, Christopher R., Miller, Jennifer N., Liu, Chang, Mukherjee, Sriparna, Jakubikova, Elena, McCusker, James K.

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 2.44 MB

2020

37

Elucidating Band-Selective Sensitization in Iron(II) Polypyridine-TiO 2 Assemblies

Bowman, David N., Blew, James H., Tsuchiya, Takashi, Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 4.43 MB

english, 2013

38

Comparison of the Reactivity of 2-Li-C 6 H 4 CH 2 NMe 2 with MCl 4 (M=Th, U): Isolation of a Thorium Aryl Complex or a Uranium Benzyne Complex

Seaman, Lani A., Pedrick, Elizabeth A., Tsuchiya, Takashi, Wu, Guang, Jakubikova, Elena, Hayton, Trevor W.

Journal:

Angewandte Chemie

Year:

2013

Language:

english

File:

PDF, 420 KB

english, 2013

39

Designing air-stable cyclometalated Fe( ii ) complexes: stabilization via electrostatic effects

Ashley, Daniel Charles, Mukherjee, Sriparna, Jakubikova, Elena

Journal:

Dalton Transactions

Year:

2019

Language:

english

File:

PDF, 594 KB

english, 2019

40

Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes

Bowman, David N., Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.73 MB

english, 2012

41

Two-Step Model for Ultrafast Interfacial Electron Transfer: Limitations of Fermi’s Golden Rule Revealed by Quantum Dynamics Simulations

Liu, Chang, Jakubikova, Elena

Journal:

Chemical Science

Year:

2017

Language:

english

File:

PDF, 2.34 MB

english, 2017

42

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

Roy, Lindsay E., Jakubikova, Elena, Guthrie, M. Graham, Batista, Enrique R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 376 KB

english, 2009

43

Tuning the Electronic Structure of Fe(II) Polypyridines via Donor Atom and Ligand Scaffold Modifications: A Computational Study

Bowman, David N., Bondarev, Alexey, Mukherjee, Sriparna, Jakubikova, Elena

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.37 MB

english, 2015

44

Systematic Study of Modifications to Ruthenium(II) Polypyridine Dyads for Electron Injection Enhancement

Jakubikova, Elena, Martin, Richard L., Batista, Enrique R.

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 1.09 MB

english, 2010

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