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1

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Isborn, Christine M., Götz, Andreas W., Clark, Matthew A., Walker, Ross C., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 3.69 MB

english, 2012

2

The Influence of Electronic Polarization on the Spectral Density

Zuehlsdorff, Tim J., Hong, Hanbo, Shi, Liang, Isborn, Christine Marie

Journal:

Journal of Physical Chemistry B

Year:

2019

File:

PDF, 10.14 MB

2019

3

Molecular Dynamics Simulations of Alkaline Earth Metal Ions Binding to DNA Reveal Ion Size and Hydration Effects

Long, Makenzie, Alland, Serra, Martin, Madison, Isborn, Christine

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 2.12 MB

english, 2020

4

The link between electrolytes and metals

Isborn, Christine M.

Journal:

Year:

2020

File:

PDF, 255 KB

2020

5

Real-Time Time-Dependent Electronic Structure Theory

Li, Xiaosong, Govind, Niranjan, Isborn, Christine, DePrince, A. Eugene, Lopata, Kenneth

Journal:

Chemical Reviews

Year:

2020

File:

PDF, 10.03 MB

2020

6

Machine learning a molecular Hamiltonian for predicting electron dynamics

Bhat, Harish S., Ranka, Karnamohit, Isborn, Christine M.

Journal:

International Journal of Dynamics and Control

Year:

2020

File:

PDF, 3.65 MB

2020

7

Die optische Aktivität achiraler Substanzen

Kacey Claborn, Christine Isborn, Werner Kaminsky, Bart Kahr

Journal:

Angewandte Chemie

Year:

2008

Language:

german

File:

PDF, 723 KB

german, 2008

8

Optical Rotation of Achiral Compounds

Kacey Claborn, Christine Isborn, Werner Kaminsky, Bart Kahr

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 721 KB

english, 2008

9

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

10

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

11

Circular Dichroism Tensor of a Triarylmethyl Propeller in Sodium Chlorate Crystals

Bing, Yonghong, Selassie, David, Paradise, Ruthanne H., Isborn, Christine, Kramer, Nicholas, Sadilek, Martin, Kaminsky, Werner, Kahr, Bart

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 5.45 MB

english, 2010

12

Singlet−Triplet Transitions in Real-Time Time-Dependent Hartree−Fock/Density Functional Theory

Isborn, Christine M., Li, Xiaosong

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 422 KB

english, 2009

13

Obtaining Hartree–Fock and density functional theory doubly excited states with Car–Parrinello density matrix search

Liang, Wenkel, Isborn, Christine M., Li, Xiaosong

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 790 KB

english, 2009

14

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham

Ding, Feizhi, Liang, Wenkel, Chapman, Craig T., Isborn, Christine M., Li, Xiaosong

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.79 MB

english, 2011

15

Charging Quenches Multiple Exciton Generation in Semiconductor Nanocrystals: First-Principles Calculations on Small PbSe Clusters

Isborn, Christine M., Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 422 KB

english, 2009

16

Generation of Multiple Excitons in PbSe and CdSe Quantum Dots by Direct Photoexcitation: First-Principles Calculations on Small PbSe and CdSe Clusters

Isborn, Christine M., Kilina, Svetlana V., Li, Xiaosong, Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 472 KB

english, 2008

17

Theoretical Characterization of Electronic Transitions in Co 2+ - and Mn 2+ -Doped ZnO Nanocrystals

Badaeva, Ekaterina, Isborn, Christine M., Feng, Yong, Ochsenbein, Stefan T., Gamelin, Daniel R., Li, Xiaosong

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 420 KB

english, 2009

18

Ab Initio Diradical/Zwitterionic Polarizabilities and Hyperpolarizabilities in Twisted Double Bonds

Isborn, Christine M., Davidson, Ernest R., Robinson, Bruce H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 215 KB

english, 2006

19

Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters

Isborn, Christine M., Li, Xiaosong, Tully, John C.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1.31 MB

english, 2007

20

Does Formation of Singlet Propane-1,3-diyl from Propane Deviate from Bond Enthalpy Additivity? Results of Ab Initio Calculations That Bear on the Existence of the Benson Barrier to Diradical Ring Closure †

Isborn, Christine, Hrovat, David A., Borden, Weston Thatcher

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 63 KB

english, 2004

21

Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics

Isborn, Christine M., Tang, Chun, Martini, Ashlie, Johnson, Erin R., Otero-de-la-Roza, Alberto, Tung, Vincent C.

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.87 MB

english, 2013

22

Aromaticity with a Twist: Möbius [4 n ]Annulenes

Castro, Claire, Isborn, Christine M., Karney, William L., Mauksch, Michael, Schleyer, Paul von Ragué

Journal:

Organic Letters

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

23

The Optical Rotatory Power of Water

Isborn, Christine, Claborn, Kacey, Kahr, Bart

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 200 KB

english, 2007

24

Rational Enhancement of Second-Order Nonlinearity: Bis-(4-methoxyphenyl) hetero -aryl-amino Donor-Based Chromophores: Design, Synthesis, and Electrooptic Activity

Davies, Joshua A., Elangovan, Arumugasamy, Sullivan, Philip A., Olbricht, Benjamin C., Bale, Denise H., Ewy, Todd R., Isborn, Christine M., Eichinger, Bruce E., Robinson, Bruce H., Reid, Philip J., Li

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.08 MB

english, 2008

25

Internal Dynamics and Optical Rotations Predicted for O h - and O -Symmetric Cubanes

Hrovat, David A., Isborn, Christine M., Kahr, Bart, Borden, Weston Thatcher

Journal:

Organic Letters

Year:

2008

Language:

english

File:

PDF, 449 KB

english, 2008

26

Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores

Garrett, Kerry, Sosa Vazquez, XochitlA, Egri, Shawn B., Wilmer, Jacob, Johnson, Lewis E., Robinson, Bruce H., Isborn, Christine M.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

27

Multiple Exciton Generation in Small Si Clusters: A High-Level, Ab Initio Study

Fischer, Sean A., Madrid, Angeline B., Isborn, Christine M., Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.07 MB

english, 2010

28

Laser-Controlled Dissociation of C 2 H 22+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory

Liang, Wenkel, Isborn, Christine M., Li, Xiaosong

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.29 MB

english, 2009

29

Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO + : Pulse Length and Sequential Multiple Single-Photon Processes

Liang, Wenkel, Isborn, Christine M., Lindsay, Alex, Li, Xiaosong, Smith, Stanley M., Levis, Robert J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

30

Factors Controlling the Barriers to Degenerate Hydrogen Atom Transfers

Isborn, Christine, Hrovat, David A., Borden, Weston Thatcher, Mayer, James M., Carpenter, Barry K.

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 55 KB

english, 2005

31

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Isborn, Christine M., Mar, Brendan D., Curchod, Basile F. E., Tavernelli, Ivano, Martínez, Todd J.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 4.28 MB

english, 2013

32

Optical Rotation of Achiral Pentaerythritol

Claborn, Kacey, Herreros Cedres, Javier, Isborn, Christine, Zozulya, Alexey, Weckert, Edgar, Kaminsky, Werner, Kahr, Bart

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 86 KB

english, 2006

33

Excited states and optical absorption of small semiconducting clusters: Dopants, defects and charging

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

Journal:

Chemical Science

Year:

2011

Language:

english

File:

PDF, 319 KB

english, 2011

34

near an aluminum cluster surface

Moss, Christopher L., Isborn, Christine M., Li, Xiaosong

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 167 KB

english, 2009

35

Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories

Isborn, Christine M., Li, Xiaosong

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 531 KB

english, 2008

36

Two-electron Rabi oscillations in real-time time-dependent density-functional theory

Habenicht, Bradley F., Tani, Noriyuki P., Provorse, Makenzie R., Isborn, Christine M.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.54 MB

english, 2014

37

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

Tretiak, Sergei, Isborn, Christine M., Niklasson, Anders M. N., Challacombe, Matt

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.06 MB

english, 2009

38

Density-functional errors in ionization potential with increasing system size

Whittleton, Sarah R., Sosa Vazquez, Xochitl A., Isborn, Christine M., Johnson, Erin R.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.67 MB

english, 2015

39

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

Provorse, Makenzie Rae, Peev, Thomas, Xiong, Chou, Isborn, Christine Marie

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 2.66 MB

english, 2016

40

Size-dependent error of the density functional theory ionization potential in vacuum and solution

Sosa Vazquez, Xochitl A., Isborn, Christine M.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.46 MB

english, 2015

41

Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent

Milanese, Joel M., Provorse, Makenzie R., Alameda, Enrique, Isborn, Christine M.

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 7.60 MB

english, 2017

42

Correction to “Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models”

Provorse, Makenzie R., Peev, Thomas, Xiong, Chou, Isborn, Christine M.

Journal:

Journal of Physical Chemistry B

Year:

2017

File:

PDF, 142 KB

2017

43

Absorption Spectra for Disordered Aggregates of Chromophores Using the Exciton Model

Kocherzhenko, Aleksey A., Sosa Vazquez, Xochitl A., Milanese, Joel M., Isborn, Christine M.

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 2.59 MB

english, 2017

44

Combining Explicit Quantum Solvent with a Polarizable Continuum Model

Provorse, Makenzie Rae, Isborn, Christine Marie

Journal:

Journal of Physical Chemistry B

Year:

2017

Language:

english

File:

PDF, 2.24 MB

english, 2017

45

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water

Zuehlsdorff, Tim J., Napoli, Joseph A., Milanese, Joel M., Markland, Thomas E., Isborn, Christine M.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 979 KB

english, 2018

46

Optimization of Plasmonic-Organic Hybrid Electro-Optics

Robinson, Bruce, Johnson, Lewis, Elder, Delwin L., Kocherzhenko, Aleksey, Isborn, Christine, Haffner, Christian, Heni, Wolfgang, Hoessbacher, Claudia, Fedoryshyn, Yuriy, Salamin, Yannick, Baeuerle, Be

Journal:

Journal of Lightwave Technology

Year:

2018

Language:

english

File:

PDF, 961 KB

english, 2018

47

Modeling absorption spectra of molecules in solution

Zuehlsdorff, Tim J., Isborn, Christine M.

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 3.13 MB

english, 2018

48

Unraveling Excitonic Effects for the First Hyperpolarizabilities of Chromophore Aggregates

Kocherzhenko, Aleksey A., Shedge, Sapana V, Sosa Vazquez, Xochitl A, Maat, Jessica M, Wilmer, Jacob M, Tillack, Andreas F, Johnson, Lewis E., Isborn, Christine Marie

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 1.74 MB

2019

49

The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores

Shedge, Sapana V, Zuehlsdorff, Tim J., Servis, Michael J, Clark, Aurora Evelyn, Isborn, Christine Marie

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 3.45 MB

english, 2019

50

The Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores

Shedge, Sapana V, Zuehlsdorff, Tim J., Servis, Michael J, Clark, Aurora Evelyn, Isborn, Christine Marie

Journal:

Journal of Physical Chemistry A

Year:

2019

File:

PDF, 3.45 MB

2019