Joseph E. Subotnik - Publications

Affiliations: 
Chemistry University of Pennsylvania, Philadelphia, PA, United States 
Area:
Physical and Theoretical Chemistry
Website:
http://www.sas.upenn.edu/~subotnik/Site/Home_Page.html

149 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Qiu T, Bhati M, Tao Z, Bian X, Rawlinson J, Littlejohn RG, Subotnik JE. A simple one-electron expression for electron rotational factors. The Journal of Chemical Physics. 160. PMID 38526113 DOI: 10.1063/5.0192083  0.323
2024 Littlejohn R, Rawlinson J, Subotnik J. Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom. The Journal of Chemical Physics. 160. PMID 38501907 DOI: 10.1063/5.0192465  0.301
2024 Zhou Z, Chen HT, Sukharev M, Subotnik JE, Nitzan A. On the nature of two-photon transitions for a collection of molecules in a Fabry-Perot cavity. The Journal of Chemical Physics. 160. PMID 38426526 DOI: 10.1063/5.0180910  0.787
2024 Tao Z, Bian X, Wu Y, Rawlinson J, Littlejohn RG, Subotnik JE. Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states. The Journal of Chemical Physics. 160. PMID 38310474 DOI: 10.1063/5.0177778  0.366
2024 Wu Y, Rawlinson J, Littlejohn RG, Subotnik JE. Linear and angular momentum conservation in surface hopping methods. The Journal of Chemical Physics. 160. PMID 38205852 DOI: 10.1063/5.0179599  0.307
2023 Menger MFSJ, Ou Q, Shao Y, Faraji S, Subotnik JE, Cofer-Shabica DV. Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase. The Journal of Physical Chemistry. A. 127: 8427-8436. PMID 37782887 DOI: 10.1021/acs.jpca.3c03546  0.544
2023 Athavale V, Bian X, Tao Z, Wu Y, Qiu T, Rawlinson J, Littlejohn RG, Subotnik JE. Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency. The Journal of Chemical Physics. 159. PMID 37728203 DOI: 10.1063/5.0160965  0.313
2023 Chen J, Subotnik JE. A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model. Journal of Chemical Theory and Computation. PMID 37399506 DOI: 10.1021/acs.jctc.3c00327  0.351
2023 Chen J, Subotnik J. Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space Theory. The Journal of Physical Chemistry Letters. 14: 5665-5673. PMID 37311218 DOI: 10.1021/acs.jpclett.3c00777  0.305
2023 Sukharev M, Subotnik J, Nitzan A. Dissociation slowdown by collective optical response under strong coupling conditions. The Journal of Chemical Physics. 158: 084104. PMID 36859100 DOI: 10.1063/5.0133972  0.6
2023 Athavale V, Teh HH, Shao Y, Subotnik J. Analytical gradients and derivative couplings for the TDDFT-1D method. The Journal of Chemical Physics. 157: 244110. PMID 36586994 DOI: 10.1063/5.0130404  0.512
2022 Chen J, Dou W, Subotnik J. Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces. Journal of Chemical Theory and Computation. PMID 36371807 DOI: 10.1021/acs.jctc.2c00740  0.309
2022 Bian X, Wu Y, Rawlinson J, Littlejohn RG, Subotnik JE. Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase-Space Surface-Hopping Method. The Journal of Physical Chemistry Letters. 13: 7398-7404. PMID 35926097 DOI: 10.1021/acs.jpclett.2c01802  0.304
2022 Cofer-Shabica DV, Menger MFSJ, Ou Q, Shao Y, Subotnik JE, Faraji S. INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations. Journal of Chemical Theory and Computation. PMID 35901266 DOI: 10.1021/acs.jctc.2c00204  0.564
2022 Li TE, Nitzan A, Subotnik JE. Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping. Nature Communications. 13: 4203. PMID 35858927 DOI: 10.1038/s41467-022-31703-8  0.598
2022 Wu Y, Bian X, Rawlinson JI, Littlejohn RG, Subotnik JE. A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin. The Journal of Chemical Physics. 157: 011101. PMID 35803809 DOI: 10.1063/5.0093345  0.3
2022 Chen HT, Chen J, Cofer-Shabica DV, Zhou Z, Athavale V, Medders G, Menger MFSJ, Subotnik JE, Jin Z. Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase. Journal of Chemical Theory and Computation. 18: 3296-3307. PMID 35609255 DOI: 10.1021/acs.jctc.1c01304  0.825
2022 Li TE, Nitzan A, Hammes-Schiffer S, Subotnik JE. Quantum Simulations of Vibrational Strong Coupling via Path Integrals. The Journal of Physical Chemistry Letters. 3890-3895. PMID 35471100 DOI: 10.1021/acs.jpclett.2c00613  0.623
2022 Li TE, Nitzan A, Subotnik JE. Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi's golden rule rate. The Journal of Chemical Physics. 156: 134106. PMID 35395873 DOI: 10.1063/5.0079784  0.606
2022 Bian X, Wu Y, Teh HH, Subotnik JE. Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy. Journal of Chemical Theory and Computation. 18: 2075-2090. PMID 35263116 DOI: 10.1021/acs.jctc.1c01103  0.308
2021 Li TE, Cui B, Subotnik JE, Nitzan A. Molecular Polaritonics: Chemical Dynamics Under Strong Light-Matter Coupling. Annual Review of Physical Chemistry. PMID 34871038 DOI: 10.1146/annurev-physchem-090519-042621  0.713
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Subotnik JE, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.684
2021 Wu Y, Subotnik JE. Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states. The Journal of Chemical Physics. 154: 234101. PMID 34241259 DOI: 10.1063/5.0054014  0.312
2021 Li TE, Nitzan A, Subotnik JE. Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations. Angewandte Chemie (International Ed. in English). PMID 33957010 DOI: 10.1002/anie.202103920  0.602
2021 Bian X, Wu Y, Teh HH, Zhou Z, Chen HT, Subotnik JE. Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics. The Journal of Chemical Physics. 154: 110901. PMID 33752344 DOI: 10.1063/5.0039371  0.811
2021 Li TE, Nitzan A, Subotnik JE. Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption. The Journal of Chemical Physics. 154: 094124. PMID 33685184 DOI: 10.1063/5.0037623  0.624
2021 Jin Z, Subotnik JE. Nonadiabatic Dynamics at Metal Surfaces: Fewest Switches Surface Hopping with Electronic Relaxation. Journal of Chemical Theory and Computation. PMID 33512137 DOI: 10.1021/acs.jctc.0c00997  0.303
2020 Teh HH, Subotnik JE. Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation-En route to nonadiabatic dynamics. The Journal of Chemical Physics. 153: 184106. PMID 33187425 DOI: 10.1063/5.0018441  0.349
2020 Miao G, Bian X, Zhou Z, Subotnik J. A "backtracking" correction for the fewest switches surface hopping algorithm. The Journal of Chemical Physics. 153: 111101. PMID 32962370 DOI: 10.1063/5.0022436  0.383
2020 Wu Y, Miao G, Subotnik JE. Chemical Reaction Rates for Systems with Spin-Orbit Coupling and an Odd Number of Electrons: Does Berry's Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing? The Journal of Physical Chemistry. A. PMID 32869999 DOI: 10.1021/Acs.Jpca.0C04562  0.33
2020 Chen HT, Zhou Z, Subotnik JE. On the proper derivation of the Floquet-based quantum classical Liouville equation and surface hopping describing a molecule or material subject to an external field. The Journal of Chemical Physics. 153: 044116. PMID 32752688 DOI: 10.1063/5.0013873  0.813
2020 Li TE, Subotnik JE, Nitzan A. Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling. Proceedings of the National Academy of Sciences of the United States of America. PMID 32680967 DOI: 10.1073/Pnas.2009272117  0.617
2020 Coffman AJ, Dou W, Hammes-Schiffer S, Subotnik JE. Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects. The Journal of Chemical Physics. 152: 234108. PMID 32571072 DOI: 10.1063/5.0010412  0.472
2020 Li TE, Nitzan A, Subotnik JE. On the origin of ground-state vacuum-field catalysis: Equilibrium consideration. The Journal of Chemical Physics. 152: 234107. PMID 32571066 DOI: 10.1063/5.0006472  0.659
2020 Jin Z, Dou W, Subotnik JE. Configuration interaction approaches for solving quantum impurity models. The Journal of Chemical Physics. 152: 064105. PMID 32061216 DOI: 10.1063/1.5131624  0.442
2020 Bellonzi N, Alguire E, Fatehi S, Shao Y, Subotnik JE. TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings. The Journal of Chemical Physics. 152: 044112. PMID 32007078 DOI: 10.1063/1.5126440  0.772
2020 Zhou Z, Chen HT, Nitzan A, Subotnik JE. Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities. Journal of Chemical Theory and Computation. PMID 31951404 DOI: 10.1021/Acs.Jctc.9B00950  0.812
2020 Dou W, Subotnik JE. Non-Adiabatic Molecular Dynamics at Metal surfaces. The Journal of Physical Chemistry. A. PMID 31916769 DOI: 10.1021/Acs.Jpca.9B10698  0.423
2020 Li TE, Chen H, Nitzan A, Subotnik JE. Quasiclassical modeling of cavity quantum electrodynamics Physical Review A. 101. DOI: 10.1103/Physreva.101.033831  0.824
2019 Zhou Z, Jin Z, Qiu T, Rappe AM, Subotnik JE. A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial Crossings. Journal of Chemical Theory and Computation. PMID 31869225 DOI: 10.1021/Acs.Jctc.9B00952  0.386
2019 Subotnik J, Miao G, Bellonzi N, Teh HH, Dou W. A demonstration of consistency between the quantum classical Liouville equation and Berry's phase and curvature for the case of complex Hamiltonians. The Journal of Chemical Physics. 151: 074113. PMID 31438699 DOI: 10.1063/1.5116210  0.426
2019 Miao G, Subotnik JE. Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping Algorithm. The Journal of Physical Chemistry. A. PMID 31180218 DOI: 10.1021/Acs.Jpca.9B03188  0.335
2019 Teh HH, Subotnik JE. The Simplest Possible Approach for Simulating S-S Conical Intersections with DFT/TDDFT - Adding One Doubly Excited Configuration. The Journal of Physical Chemistry Letters. PMID 31135162 DOI: 10.1021/Acs.Jpclett.9B00981  0.376
2019 Jin Z, Subotnik JE. A practical ansatz for evaluating the electronic friction tensor accurately, efficiently, and in a nearly black-box format. The Journal of Chemical Physics. 150: 164105. PMID 31042890 DOI: 10.1063/1.5085683  0.416
2019 Miao G, Bellonzi N, Subotnik J. An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry curvature and "magnetic" forces. The Journal of Chemical Physics. 150: 124101. PMID 30927874 DOI: 10.1063/1.5088770  0.332
2019 Chen HT, Li TE, Nitzan A, Subotnik JE. Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited. The Journal of Physical Chemistry Letters. 1331-1336. PMID 30844289 DOI: 10.1021/Acs.Jpclett.9B00181  0.8
2019 Jain A, Petit AS, Anna JM, Subotnik JE. Simple and Efficient Theoretical Approach To Compute 2D Optical Spectra. The Journal of Physical Chemistry. B. PMID 30758206 DOI: 10.1021/Acs.Jpcb.8B08674  0.52
2019 Li TE, Chen HT, Subotnik JE. Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light-Matter Interactions: Understanding Energy Conservation. Journal of Chemical Theory and Computation. PMID 30753068 DOI: 10.1021/Acs.Jctc.8B01232  0.809
2019 Miao G, Ouyang W, Subotnik J. A comparison of surface hopping approaches for capturing metal-molecule electron transfer: A broadened classical master equation versus independent electron surface hopping. The Journal of Chemical Physics. 150: 041711. PMID 30709317 DOI: 10.1063/1.5050235  0.444
2019 Chen HT, Li TE, Sukharev M, Nitzan A, Subotnik JE. Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering. The Journal of Chemical Physics. 150: 044103. PMID 30709300 DOI: 10.1063/1.5057366  0.776
2019 Lian T, Koper MTM, Reuter K, Subotnik JE. Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis. The Journal of Chemical Physics. 150: 041401. PMID 30709260 DOI: 10.1063/1.5088351  0.353
2019 Chen HT, Li TE, Sukharev M, Nitzan A, Subotnik JE. Ehrenfest+R dynamics. I. A mixed quantum-classical electrodynamics simulation of spontaneous emission. The Journal of Chemical Physics. 150: 044102. PMID 30709254 DOI: 10.1063/1.5057365  0.814
2019 Bellonzi N, Medders GR, Epifanovsky E, Subotnik JE. Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients. The Journal of Chemical Physics. 150: 014106. PMID 30621414 DOI: 10.1063/1.5045484  0.392
2019 Li TE, Chen H, Nitzan A, Subotnik JE. Understanding the nature of mean-field semiclassical light-matter dynamics: An investigation of energy transfer, electron-electron correlations, external driving, and long-time detailed balance Physical Review A. 100. DOI: 10.1103/PhysRevA.100.062509  0.8
2019 Chen H, Li TE, Nitzan A, Subotnik JE. Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics Physical Review A. 100. DOI: 10.1103/Physreva.100.010101  0.815
2019 Coffman AJ, Harshan AK, Hammes-Schiffer S, Subotnik JE. Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems The Journal of Physical Chemistry C. 123: 13304-13317. DOI: 10.1021/Acs.Jpcc.9B02068  0.351
2018 Li TE, Chen HT, Nitzan A, Sukharev M, Subotnik JE. A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality? The Journal of Physical Chemistry Letters. 5955-5961. PMID 30277405 DOI: 10.1021/Acs.Jpclett.8B02309  0.819
2018 Dou W, Subotnik JE. Perspective: How to understand electronic friction. The Journal of Chemical Physics. 148: 230901. PMID 29935525 DOI: 10.1063/1.5035412  0.394
2018 Coffman AJ, Subotnik JE. When is electronic friction reliable for dynamics at a molecule-metal interface? Physical Chemistry Chemical Physics : Pccp. PMID 29610783 DOI: 10.1039/C7Cp08249E  0.421
2018 Dou W, Schinabeck C, Thoss M, Subotnik JE. A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport. The Journal of Chemical Physics. 148: 102317. PMID 29544278 DOI: 10.1063/1.4992784  0.415
2018 Dou W, Ochoa MA, Nitzan A, Subotnik JE. Universal approach to quantum thermodynamics in the strong coupling regime Physical Review B. 98. DOI: 10.1103/Physrevb.98.134306  0.822
2018 Dou W, Subotnik JE. Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium Physical Review B. 97. DOI: 10.1103/Physrevb.97.064303  0.436
2018 Li TE, Nitzan A, Sukharev M, Martinez T, Chen H, Subotnik JE. Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy Physical Review A. 97. DOI: 10.1103/Physreva.97.032105  0.818
2017 Dou W, Miao G, Subotnik JE. Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions. Physical Review Letters. 119: 046001. PMID 29341745 DOI: 10.1103/Physrevlett.119.046001  0.418
2017 Jain A, Subotnik JE. Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods. The Journal of Physical Chemistry. A. PMID 29264924 DOI: 10.1021/Acs.Jpca.7B09018  0.615
2017 Miao G, Dou W, Subotnik J. Vibrational relaxation at a metal surface: Electronic friction versus classical master equations. The Journal of Chemical Physics. 147: 224105. PMID 29246059 DOI: 10.1063/1.5000237  0.383
2017 Ou Q, Subotnik JE. A Comparison between Bethe-Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Energy for Finite 1D Hubbard Chains. Journal of Chemical Theory and Computation. PMID 29183113 DOI: 10.1021/Acs.Jctc.7B00246  0.422
2017 Jin Z, Subotnik JE. Localized diabatization applied to excitons in molecular crystals. The Journal of Chemical Physics. 146: 244110. PMID 28668066 DOI: 10.1063/1.4986952  0.401
2017 Ouyang W, Subotnik JE. The dynamics of charge transfer with and without a barrier: A very simplified model of cyclic voltammetry. The Journal of Chemical Physics. 146: 174103. PMID 28477614 DOI: 10.1063/1.4979620  0.348
2017 Dou W, Subotnik JE. A generalized surface hopping algorithm to model non-adiabatic dynamics near metal surfaces: The case of multiple electronic orbitals. Journal of Chemical Theory and Computation. PMID 28467702 DOI: 10.1021/Acs.Jctc.7B00094  0.411
2017 Medders GR, Alguire EC, Jain A, Subotnik JE. Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework. The Journal of Physical Chemistry. A. PMID 28098456 DOI: 10.1021/Acs.Jpca.6B12120  0.613
2017 Dou W, Subotnik JE. Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon–Tully model at equilibrium Physical Review B. 96. DOI: 10.1103/Physrevb.96.104305  0.306
2017 Dou W, Subotnik JE. Electronic friction near metal surfaces: A case where molecule-metal couplings depend on nuclear coordinates The Journal of Chemical Physics. 146: 092304. DOI: 10.1063/1.4965823  0.365
2016 Jain A, Alguire E, Subotnik JE. An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations. Journal of Chemical Theory and Computation. PMID 27715036 DOI: 10.1021/Acs.Jctc.6B00673  0.58
2016 Straus DB, Hurtado Parra S, Iotov N, Gebhardt J, Rappe AM, Subotnik JE, Kikkawa JM, Kagan CR. Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites. Journal of the American Chemical Society. PMID 27706940 DOI: 10.1021/Jacs.6B08175  0.424
2016 Ouyang W, Dou W, Jain A, Subotnik JE. Dynamics of Barrier Crossings for the Generalized Anderson-Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping. Journal of Chemical Theory and Computation. PMID 27564005 DOI: 10.1021/Acs.Jctc.6B00533  0.604
2016 Dou W, Subotnik JE. A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states. The Journal of Chemical Physics. 145: 054102. PMID 27497534 DOI: 10.1063/1.4959604  0.436
2016 Bellonzi N, Jain A, Subotnik JE. An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability. The Journal of Chemical Physics. 144: 154110. PMID 27389212 DOI: 10.1063/1.4946810  0.625
2016 Ou Q, Subotnik JE. Comparison between GW and Wave-Function-Based Approaches: Calculating the Ionization Potential and Electron Affinity for 1D Hubbard Chains. The Journal of Physical Chemistry. A. PMID 27336177 DOI: 10.1021/Acs.Jpca.6B03294  0.377
2016 Subotnik JE, Jain A, Landry B, Petit A, Ouyang W, Bellonzi N. Understanding the Surface Hopping View of Electronic Transitions and Decoherence. Annual Review of Physical Chemistry. 67: 387-417. PMID 27215818 DOI: 10.1146/Annurev-Physchem-040215-112245  0.794
2016 Dou W, Nitzan A, Subotnik JE. Molecular electronic states near metal surfaces at equilibrium using potential of mean force and numerical renormalization group methods: Hysteresis revisited. The Journal of Chemical Physics. 144: 074109. PMID 26896978 DOI: 10.1063/1.4941848  0.676
2016 Dou W, Subotnik JE. A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit. The Journal of Chemical Physics. 144: 024116. PMID 26772563 DOI: 10.1063/1.4939734  0.359
2016 Bellonzi N, Jain A, Subotnik JE. An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability Journal of Chemical Physics. 144. DOI: 10.1063/1.4946810  0.581
2015 Jain A, Subotnik JE. Does Nonadiabatic Transition State Theory Make Sense Without Decoherence? The Journal of Physical Chemistry Letters. 6: 4809-14. PMID 26631360 DOI: 10.1021/Acs.Jpclett.5B02148  0.582
2015 Petit AS, Subotnik JE. Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra. Journal of Chemical Theory and Computation. 11: 4328-4341. PMID 26575927 DOI: 10.1021/Acs.Jctc.5B00510  0.455
2015 Dou W, Nitzan A, Subotnik JE. Erratum: "Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture" [J. Chem. Phys. 142, 234106 (2015)]. The Journal of Chemical Physics. 143: 189902. PMID 26567691 DOI: 10.1063/1.4935713  0.661
2015 Jain A, Subotnik JE. Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance. The Journal of Chemical Physics. 143: 134107. PMID 26450292 DOI: 10.1063/1.4930549  0.61
2015 Jain A, Herman MF, Ouyang W, Subotnik JE. Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility. The Journal of Chemical Physics. 143: 134106. PMID 26450291 DOI: 10.1063/1.4930548  0.59
2015 Dou W, Nitzan A, Subotnik JE. Frictional effects near a metal surface. The Journal of Chemical Physics. 143: 054103. PMID 26254638 DOI: 10.1063/1.4927237  0.642
2015 Dou W, Nitzan A, Subotnik JE. Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture. The Journal of Chemical Physics. 142: 234106. PMID 26093549 DOI: 10.1063/1.4922513  0.68
2015 Subotnik JE, Alguire EC, Ou Q, Landry BR, Fatehi S. The requisite electronic structure theory to describe photoexcited nonadiabatic dynamics: nonadiabatic derivative couplings and diabatic electronic couplings. Accounts of Chemical Research. 48: 1340-50. PMID 25932499 DOI: 10.1021/Acs.Accounts.5B00026  0.83
2015 Landry BR, Subotnik JE. Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical). The Journal of Chemical Physics. 142: 104102. PMID 25770523 DOI: 10.1063/1.4913494  0.792
2015 Dou W, Nitzan A, Subotnik JE. Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model. The Journal of Chemical Physics. 142: 084110. PMID 25725715 DOI: 10.1063/1.4908034  0.71
2015 Ouyang W, Dou W, Subotnik JE. Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes. The Journal of Chemical Physics. 142: 084109. PMID 25725714 DOI: 10.1063/1.4908032  0.476
2015 Ou Q, Bellchambers GD, Furche F, Subotnik JE. First-order derivative couplings between excited states from adiabatic TDDFT response theory. The Journal of Chemical Physics. 142: 064114. PMID 25681894 DOI: 10.1063/1.4906941  0.434
2015 Subotnik JE, Rhee YM. On surface hopping and time-reversal. The Journal of Physical Chemistry. A. 119: 990-5. PMID 25635926 DOI: 10.1021/Jp512024W  0.607
2015 Alguire EC, Subotnik JE, Damrauer NH. Exploring non-Condon effects in a covalent tetracene dimer: how important are vibrations in determining the electronic coupling for singlet fission? The Journal of Physical Chemistry. A. 119: 299-311. PMID 25522781 DOI: 10.1021/Jp510777C  0.439
2015 Veldkamp BS, Liu X, Wasielewski MR, Subotnik JE, Ratner MA. Molecular excited states: accurate calculation of relative energies and electronic coupling between charge transfer and non-charge transfer states. The Journal of Physical Chemistry. A. 119: 253-62. PMID 25336192 DOI: 10.1021/Jp508337X  0.503
2015 Alguire EC, Ou Q, Subotnik JE. Calculating Derivative Couplings between Time-Dependent Hartree-Fock Excited States with Pseudo-Wavefunctions. The Journal of Physical Chemistry. B. 119: 7140-9. PMID 25148602 DOI: 10.1021/Jp505767B  0.404
2015 Ou Q, Alguire EC, Subotnik JE. Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections. The Journal of Physical Chemistry. B. 119: 7150-61. PMID 25090155 DOI: 10.1021/Jp5057682  0.396
2015 Ouyang W, Saven JG, Subotnik JE. A Surface Hopping View of Electrochemistry: Non-Equilibrium Electronic Transport through an Ionic Solution with a Classical Master Equation Journal of Physical Chemistry C. 119: 20833-20844. DOI: 10.1021/Acs.Jpcc.5B06655  0.383
2014 Landry BR, Subotnik JE. Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde. Journal of Chemical Theory and Computation. 10: 4253-63. PMID 26588123 DOI: 10.1021/Ct500583D  0.785
2014 Liu X, Subotnik JE. The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States. Journal of Chemical Theory and Computation. 10: 1004-20. PMID 26580179 DOI: 10.1021/Ct4009377  0.393
2014 Petit AS, Subotnik JE. Calculating time-resolved differential absorbance spectra for ultrafast pump-probe experiments with surface hopping trajectories. The Journal of Chemical Physics. 141: 154108. PMID 25338882 DOI: 10.1063/1.4897258  0.451
2014 Samanta K, Beames JM, Lester MI, Subotnik JE. Quantum dynamical investigation of the simplest Criegee intermediate CH2OO and its O-O photodissociation channels. The Journal of Chemical Physics. 141: 134303. PMID 25296802 DOI: 10.1063/1.4894746  0.675
2014 Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE. Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation. The Journal of Chemical Physics. 141: 024114. PMID 25028006 DOI: 10.1063/1.4887256  0.782
2014 Petit AS, Subotnik JE. How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: a simple generalization of ground-state Kubo theory. The Journal of Chemical Physics. 141: 014107. PMID 25005277 DOI: 10.1063/1.4884945  0.468
2014 Ouyang W, Subotnik JE. Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence. The Journal of Chemical Physics. 140: 204102. PMID 24880261 DOI: 10.1063/1.4876491  0.426
2014 Falk MJ, Landry BR, Subotnik JE. Can surface hopping sans decoherence recover Marcus theory? Understanding the role of friction in a surface hopping view of electron transfer. The Journal of Physical Chemistry. B. 118: 8108-17. PMID 24745794 DOI: 10.1021/Jp5011346  0.786
2014 Alguire EC, Fatehi S, Shao Y, Subotnik JE. Analysis of localized diabatic states beyond the condon approximation for excitation energy transfer processes. The Journal of Physical Chemistry. A. 118: 11891-900. PMID 24447246 DOI: 10.1021/Jp411107K  0.782
2014 Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE. Publisher's Note: “Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation” [J. Chem. Phys. 141, 024114 (2014)] The Journal of Chemical Physics. 141: 069903. DOI: 10.1063/1.4891539  0.76
2014 Landry BR, Subotnik JE. Quantifying the lifetime of triplet energy transfer processes in organic chromophores: A case study of 4-(2-Naphthylmethyl)benzaldehyde Journal of Chemical Theory and Computation. 10: 4253-4263. DOI: 10.1021/ct500583d  0.727
2013 Subotnik JE, Ouyang W, Landry BR. Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence. The Journal of Chemical Physics. 139: 214107. PMID 24320364 DOI: 10.1063/1.4829856  0.781
2013 Landry BR, Falk MJ, Subotnik JE. Communication: The correct interpretation of surface hopping trajectories: how to calculate electronic properties. The Journal of Chemical Physics. 139: 211101. PMID 24320356 DOI: 10.1063/1.4837795  0.794
2013 Fatehi S, Alguire E, Subotnik JE. Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles. The Journal of Chemical Physics. 139: 124112. PMID 24089755 DOI: 10.1063/1.4820485  0.751
2013 Liu X, Ou Q, Alguire E, Subotnik JE. Communication: an inexpensive, variational, almost black-box, almost size-consistent correction to configuration interaction singles for valence excited states. The Journal of Chemical Physics. 138: 221105. PMID 23781776 DOI: 10.1063/1.4809571  0.332
2013 Ou Q, Subotnik JE. Electronic relaxation in benzaldehyde evaluated via TD-DFT and localized diabatization: Intersystem crossings, conical intersections, and phosphorescence Journal of Physical Chemistry C. 117: 19839-19849. DOI: 10.1021/Jp405574Q  0.306
2012 Landry BR, Subotnik JE. How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherence. The Journal of Chemical Physics. 137: 22A513. PMID 23249050 DOI: 10.1063/1.4733675  0.78
2012 Alguire E, Subotnik JE. Optimal diabatic states based on solvation parameters. The Journal of Chemical Physics. 137: 194108. PMID 23181295 DOI: 10.1063/1.4766463  0.42
2012 Liu X, Fatehi S, Shao Y, Veldkamp BS, Subotnik JE. Communication: Adjusting charge transfer state energies for configuration interaction singles: without any parameterization and with minimal cost. The Journal of Chemical Physics. 136: 161101. PMID 22559462 DOI: 10.1063/1.4705757  0.754
2012 Landry BR, Subotnik JE. Erratum: “How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence” [J. Chem. Phys. 137, 22A513 (2012)] The Journal of Chemical Physics. 137: 229901. DOI: 10.1063/1.4769287  0.742
2012 Fatehi S, Subotnik JE. Derivative couplings with built-in electron-translation factors: Application to benzene Journal of Physical Chemistry Letters. 3: 2039-2043. DOI: 10.1021/Jz3006173  0.76
2011 Fatehi S, Alguire E, Shao Y, Subotnik JE. Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance. The Journal of Chemical Physics. 135: 234105. PMID 22191862 DOI: 10.1063/1.3665031  0.796
2011 Landry BR, Subotnik JE. Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: the decoherence problem cannot be ignored. The Journal of Chemical Physics. 135: 191101. PMID 22112058 DOI: 10.1063/1.3663870  0.769
2011 Subotnik JE. Fewest-switches surface hopping and decoherence in multiple dimensions. The Journal of Physical Chemistry. A. 115: 12083-96. PMID 21995423 DOI: 10.1021/Jp206557H  0.443
2011 Subotnik JE. Communication: configuration interaction singles has a large systematic bias against charge-transfer states. The Journal of Chemical Physics. 135: 071104. PMID 21861549 DOI: 10.1063/1.3627152  0.365
2011 Alguire E, Subotnik JE. Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles. The Journal of Chemical Physics. 135: 044114. PMID 21806097 DOI: 10.1063/1.3615493  0.434
2011 Shenvi N, Subotnik JE, Yang W. Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction. The Journal of Chemical Physics. 135: 024101. PMID 21766919 DOI: 10.1063/1.3603447  0.412
2011 Subotnik JE, Shenvi N. Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation? The Journal of Chemical Physics. 134: 244114. PMID 21721619 DOI: 10.1063/1.3603448  0.377
2011 Shenvi N, Subotnik JE, Yang W. Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. The Journal of Chemical Physics. 134: 144102. PMID 21495737 DOI: 10.1063/1.3575588  0.343
2011 Subotnik JE, Shenvi N. A new approach to decoherence and momentum rescaling in the surface hopping algorithm. The Journal of Chemical Physics. 134: 024105. PMID 21241078 DOI: 10.1063/1.3506779  0.401
2010 Subotnik JE, Vura-Weis J, Sodt AJ, Ratner MA. Predicting accurate electronic excitation transfer rates via marcus theory with Boys or Edmiston-Ruedenberg localized diabatization. The Journal of Physical Chemistry. A. 114: 8665-75. PMID 20446743 DOI: 10.1021/Jp101235A  0.7
2010 Subotnik JE. Augmented Ehrenfest dynamics yields a rate for surface hopping. The Journal of Chemical Physics. 132: 134112. PMID 20387926 DOI: 10.1063/1.3314248  0.48
2010 Herrmann C, Solomon GC, Subotnik JE, Mujica V, Ratner MA. Ghost transmission: How large basis sets can make electron transport calculations worse. The Journal of Chemical Physics. 132: 024103. PMID 20095659 DOI: 10.1063/1.3283062  0.504
2010 Vura-Weis J, Newton MD, Wasielewski MR, Subotnik JE. Characterizing the locality of diabatic states for electronic excitation transfer by decomposing the diabatic coupling Journal of Physical Chemistry C. 114: 20449-20460. DOI: 10.1021/Jp104783R  0.455
2009 Subotnik JE, Cave RJ, Steele RP, Shenvi N. The initial and final states of electron and energy transfer processes: diabatization as motivated by system-solvent interactions. The Journal of Chemical Physics. 130: 234102. PMID 19548706 DOI: 10.1063/1.3148777  0.709
2009 Subotnik JE, Hansen T, Ratner MA, Nitzan A. Nonequilibrium steady state transport via the reduced density matrix operator. The Journal of Chemical Physics. 130: 144105. PMID 19368427 DOI: 10.1063/1.3109898  0.713
2008 Subotnik JE, Yeganeh S, Cave RJ, Ratner MA. Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization. The Journal of Chemical Physics. 129: 244101. PMID 19123489 DOI: 10.1063/1.3042233  0.542
2008 Subotnik JE, Nitzan A. Multibody scattering, correlation, molecular conduction, and the 0.7 anomaly. The Journal of Chemical Physics. 129: 144107. PMID 19045134 DOI: 10.1063/1.2988495  0.667
2008 Subotnik JE, Sodt A, Head-Gordon M. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces. The Journal of Chemical Physics. 128: 034103. PMID 18205484 DOI: 10.1063/1.2821124  0.743
2008 Subotnik JE, Head-Gordon M. Exploring the accuracy of relative molecular energies with local correlation theory Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/29/294211  0.569
2007 Subotnik JE, Sodt A, Head-Gordon M. Localized orbital theory and ammonia triborane. Physical Chemistry Chemical Physics : Pccp. 9: 5522-30. PMID 17957308 DOI: 10.1039/B709171K  0.716
2006 Sodt A, Subotnik JE, Head-Gordon M. Linear scaling density fitting. The Journal of Chemical Physics. 125: 194109. PMID 17129091 DOI: 10.1063/1.2370949  0.681
2006 Subotnik JE, Sodt A, Head-Gordon M. A near linear-scaling smooth local coupled cluster algorithm for electronic structure. The Journal of Chemical Physics. 125: 074116. PMID 16942331 DOI: 10.1063/1.2336426  0.74
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Subotnik JE, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.768
2005 Subotnik JE, Dutoi AD, Head-Gordon M. Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. The Journal of Chemical Physics. 123: 114108. PMID 16392552 DOI: 10.1063/1.2033687  0.766
2005 Subotnik JE, Head-Gordon M. A local correlation model that yields intrinsically smooth potential-energy surfaces. The Journal of Chemical Physics. 123: 64108. PMID 16122301 DOI: 10.1063/1.2000252  0.571
2005 Subotnik JE, Head-Gordon M. A localized basis that allows fast and accurate second-order Moller-Plesset calculations. The Journal of Chemical Physics. 122: 34109. PMID 15740194 DOI: 10.1063/1.1834911  0.565
2004 Subotnik JE, Shao Y, Liang W, Head-Gordon M. An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. The Journal of Chemical Physics. 121: 9220-9. PMID 15538842 DOI: 10.1063/1.1790971  0.616
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