C. Isborn

发表

Aiming toward an Effective Hispanic-Serving Chemistry Curriculum

Lynn C. Reimer, J. Leslie, Samantha L. Bidwell, 2019, Growing Diverse STEM Communities: Methodology, Impact, and Evidence.

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

C. Isborn, O. Prezhdo, S. Kilina, 2008 .

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

C. Isborn, O. Prezhdo, Sean A. Fischer, 2010 .

Optimization of plasmonic-organic hybrid electro-optics

L. Dalton, D. Elder, W. Heni, 2018, 2017 IEEE Avionics and Vehicle Fiber-Optics and Photonics Conference (AVFOP).

Rational enhancement of second-order nonlinearity: bis-(4-methoxyphenyl)hetero-aryl-amino donor-based chromophores: design, synthesis, and electrooptic activity.

Bruce H Robinson, Christine M Isborn, Larry R Dalton, 2008, Journal of the American Chemical Society.

Combining Explicit Quantum Solvent with a Polarizable Continuum Model.

C. Isborn, Makenzie Provorse Long, 2017, The journal of physical chemistry. B.

Unraveling Excitonic Effects for the First Hyperpolarizabilities of Chromophore Aggregates

A. F. Tillack, A. Tillack, C. Isborn, 2019, The Journal of Physical Chemistry C.

Circular dichroism tensor of a triarylmethyl propeller in sodium chlorate crystals.

W. Kaminsky, C. Isborn, B. Kahr, 2010, Journal of the American Chemical Society.

Density-functional errors in ionization potential with increasing system size.

C. Isborn, Erin R. Johnson, Xochitl A Sosa Vazquez, 2015, The Journal of chemical physics.

Modeling Electronic Excited States of Molecules in Solution

C. Isborn, T. Zuehlsdorff, 2018, 1809.04152.

Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions.

C. Isborn, L. Shi, T. Zuehlsdorff, 2020, The Journal of chemical physics.

The charge transfer problem in density functional theory calculations of aqueously solvated molecules.

T. Martínez, I. Tavernelli, C. Isborn, 2013, The journal of physical chemistry. B.

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue.

C. Isborn, H. Hratchian, T. Zuehlsdorff, 2022, Journal of chemical theory and computation.

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

C. Isborn, T. Zuehlsdorff, Joel M Milanese, 2018, The Journal of chemical physics.

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

C. Isborn, O. Prezhdo, Sean A. Fischer, 2011 .

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

C. Isborn, Xochitl A Sosa Vazquez, 2015, The Journal of chemical physics.

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

C. Isborn, Xiaosong Li, 2009, Journal of chemical theory and computation.

Time-dependent density functional theory calculations of Ehrenfest dynamics of laser controlled dissociation of NO+: pulse length and sequential multiple single-photon processes.

C. Isborn, Xiaosong Li, R. Levis, 2010, The journal of physical chemistry. A.

Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states of Li+ near an aluminum cluster surface

C. Isborn, Xiaosong Li, Christopher L. Moss, 2009 .

Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory.

C. Isborn, Xiaosong Li, W. Liang, 2009, The journal of physical chemistry. A.

Optimization of Plasmonic-Organic Hybrid Electro-Optics

J. Leuthold, U. Koch, A. Josten, 2017, Journal of Lightwave Technology.

Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models.

C. Isborn, L. Shi, Bowen Han, 2020, Journal of chemical theory and computation.

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

A. Otero-de-la-Roza, A. Martini, C. Isborn, 2013 .

Factors controlling the barriers to degenerate hydrogen atom transfers.

C. Isborn, J. Mayer, D. Hrovat, 2005, Journal of the American Chemical Society.

The Influence of Polarization on the Spectral Density

C. Isborn, L. Shi, T. Zuehlsdorff, 2019 .

Dynamic Learning of Correlation Potentials for a Time-Dependent Kohn-Sham System

C. Isborn, H. Bhat, K. Collins, 2021, L4DC.

Aromaticity with a twist: Möbius [4n]annulenes.

C. Isborn, M. Mauksch, P. von Ragué Schleyer, 2002, Organic letters.

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

Christine M. Isborn, Todd J. Martínez, Nathan Luehr, 2011, Journal of chemical theory and computation.

Dispersive Kinetics from Single Molecules Oriented in Single Crystals of Potassium Acid Phthalate

Kristin L. Wustholz, C. Isborn, B. Kahr, 2007 .

Molecular dynamics simulations of alkaline earth metal ions binding to DNA reveal ion size and hydration effects.

C. Isborn, Madison E. Martin, Makenzie Provorse Long, 2020, Physical chemistry chemical physics : PCCP.

Optical rotation of achiral compounds.

Werner Kaminsky, Bart Kahr, W. Kaminsky, 2008, Angewandte Chemie.

Optical rotation of achiral pentaerythritol.

E. Weckert, W. Kaminsky, C. Isborn, 2006, Journal of the American Chemical Society.

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

C. Isborn, Xiaosong Li, 2008, The Journal of chemical physics.

The optical rotatory power of water.

C. Isborn, B. Kahr, K. Claborn, 2007, The journal of physical chemistry. A.

Absorption Spectra for Disordered Aggregates of Chromophores Using the Exciton Model.

Christine M Isborn, C. Isborn, Aleksey A Kocherzhenko, 2017, Journal of chemical theory and computation.

The Influence of Electronic Polarization on the Spectral Density.

C. Isborn, L. Shi, T. Zuehlsdorff, 2019, The journal of physical chemistry. B.

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches.

Christine M Isborn, Thomas E Markland, Andrés Montoya-Castillo, 2019, The Journal of chemical physics.

Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent.

Christine M Isborn, C. Isborn, Makenzie R Provorse, 2017, Journal of chemical theory and computation.

Influence of isomerization on nonlinear optical properties of molecules.

B H Robinson, P Sullivan, B. Eichinger, 2006, The journal of physical chemistry. B.

Real-Time Time-Dependent Electronic Structure Theory.

N. Govind, C. Isborn, K. Lopata, 2020, Chemical reviews.

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

Christine M Isborn, C. Isborn, Makenzie R Provorse, 2016, The journal of physical chemistry. B.

Machine learning a molecular Hamiltonian for predicting electron dynamics pdf

Harish S. Bhat, Christine M. Isborn, Karnamohit Ranka, 2020, International Journal of Dynamics and Control.

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

C. Isborn, Feizhi Ding, Xiaosong Li, 2011, The Journal of chemical physics.

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

C. Isborn, J. Tully, Xiaosong Li, 2007, The Journal of chemical physics.

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

Sergei Tretiak, Christine M Isborn, Matt Challacombe, 2009, The Journal of chemical physics.

The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy.

C. Isborn, L. Shi, T. Zuehlsdorff, 2021, The journal of physical chemistry. B.

Electron dynamics with real-time time-dependent density functional theory

Christine M. Isborn, C. Isborn, Makenzie R Provorse, 2016 .

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Ivan S. Ufimtsev, Sara I L Kokkila-Schumacher, B. S. Fales, 2020, WIREs Computational Molecular Science.

Vibronic and Environmental Effects in Simulations of Optical Spectroscopy.

C. Isborn, L. Shi, T. Zuehlsdorff, 2021, Annual review of physical chemistry.

The link between electrolytes and metals

C. Isborn, 2020, Science.

Molecular polariton electroabsorption

Alyssa N. Brigeman, C. Isborn, N. Giebink, 2022, Nature communications.

Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments.

Michael S. Chen, Tim J. Zuehlsdorff, Tobias Morawietz, 2020, The journal of physical chemistry letters.

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

Christine M Isborn, Todd J Martínez, Ross C Walker, 2012, Journal of chemical theory and computation.

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

Kerry Garrett, XochitlA Sosa Vazquez, Shawn B Egri, 2014, Journal of chemical theory and computation.

Modeling absorption spectra of molecules in solution

Tim J. Zuehlsdorff, Christine M. Isborn, C. Isborn, 2018, International Journal of Quantum Chemistry.

Peak-shifting in real-time time-dependent density functional theory.

Bradley F. Habenicht, C. Isborn, Makenzie R Provorse, 2015, Journal of chemical theory and computation.

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

C. Isborn, Xiaosong Li, W. Liang, 2009, The Journal of chemical physics.

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution.

T J Zuehlsdorff, C. Isborn, T. Zuehlsdorff, 2017, The Journal of chemical physics.

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue.

Angus J. Dunnett, C. Isborn, A. Chin, 2021, The Journal of chemical physics.

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

A. Clark, C. Isborn, T. Zuehlsdorff, 2019, The journal of physical chemistry. A.

Erratum: "Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution" [J. Chem. Phys. 148, 024110 (2018)].

C. Isborn, T. Zuehlsdorff, 2018, Journal of Chemical Physics.

Combining the Ensemble and Franck-Condon Approaches for Spectral Shapes of Molecules in Solution

C. Isborn, T. Zuehlsdorff, 2017 .

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

Lu Wang, Christine M. Isborn, Thomas E. Markland, 2022, Methods in enzymology.

Poling-induced birefringence in OEO materials under nanoscale confinement

Bruce H. Robinson, Larry R. Dalton, Delwin L. Elder, 2018, Organic Photonics + Electronics.

Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods.

B H Robinson, L. Dalton, B. Eichinger, 2007, The journal of physical chemistry. A.

Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure.

C. Isborn, T. Zuehlsdorff, Yuezhi Mao, 2023, The journal of physical chemistry letters.

Incorporating Polarization and Charge Transfer into a Point-Charge Model for Water Using Machine Learning.

C. Isborn, Liang Shi, Bowen Han, 2023, The journal of physical chemistry letters.

Theoretical Characterization of Electronic Transitions in Co2+- and Mn2+-Doped ZnO Nanocrystals

C. Isborn, D. Gamelin, Xiaosong Li, 2009 .

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

Bradley F. Habenicht, C. Isborn, Makenzie R Provorse, 2014, The Journal of chemical physics.

Size-dependent errors in real-time electron density propagation.

C. Isborn, Karnamohit Ranka, 2023, The Journal of chemical physics.

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue.

C. Isborn, H. Hratchian, T. Zuehlsdorff, 2021, Journal of chemical theory and computation.

Ab initio diradical/zwitterionic polarizabilities and hyperpolarizabilities in twisted double bonds.

E. Davidson, B. Robinson, C. Isborn, 2006, The journal of physical chemistry. A.

Frequency and Solvent Dependence of Nonlinear Optical Properties of Molecules

B. Eichinger, J. Rehr, B. Robinson, 2008 .

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

Ivan S. Ufimtsev, C. Isborn, Nathan Luehr, 2011, Journal of chemical theory and computation.

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

Li Wang, C. Isborn, T. Markland, 2022, Methods in enzymology.

Circular dichroism tensor of a triarylmethyl propeller in sodium chlorate crystals.

W. Kaminsky, C. Isborn, B. Kahr, 2010, Journal of the American Chemical Society.

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

Bradley F. Habenicht, C. Isborn, Makenzie R Provorse, 2014, The Journal of chemical physics.

The inﬂuence of polarization on the spectral density

C. Isborn, Hanbo Hong, Tim J. Zuehlsdorﬀ, 2022 .

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

C. Isborn, O. Prezhdo, 2009 .

Optical rotation of achiral compounds.

W. Kaminsky, C. Isborn, B. Kahr, 2008, Angewandte Chemie.