185. Z Tao, T Qiu, X Bian, T Duston, N Bradbury, JE Subotnik
"A Basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density"
J. Chem. Phys. 162, 144111 (2025)
link
184. M Bhati, Z Tao, X Bian, J Rawlinson, R Littlejohn, JE Subotnik
“A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals”
J. Phys. Chem. A 129 4573-4590 (2025)
link
183. M Bhati, Z Tao, X Bian, J Rawlinson, R Littlejohn, JE Subotnik
“A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field I: Conservation of Total Pseudomomentum and Angular Momentum”
J. Phys. Chem. A 129 4555-4572 (2025)
link
182. X. Bian, C. Khan, T.Duston, J. Rawlinson, R. G. Littlejohn, and J. E. Subotnik
“A Phase-Space View of Vibrational Energies without the Born–Oppenheimer Framework”
J. Chem. Theory Comput. 21 , 2880-2893 (2025)
link
181. J. R DeRosa, J. E Subotnik, Z. Pei, Y. Shao, N.S. Shuman, S. G Ard, A.A. Viggiano, D. V. Cofer-Shabica
“Revisiting the Discrepancy between Experimental and Theoretical Predictions of the Adiabaticity of Ti+ + CH3OH”
J. Phys. Chem. A 129, 596–606 (2025)
link
180. X Bian, Y Wu, T Qiu, Z Tao, JE Subotnik
“A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hopping with electronic inertial effects”
J. Chem. Phys, 161, 234114 (2024)
link
179. M Sukharev, JE Subotnik, A Nitzan
“Unveiling the Dance of Molecules: Rovibrational Dynamics of Molecules under Intense Illumination at Complex Plasmonic Interfaces”
J. Chem. Theor. Comp. 21, 2165–2178 (2025)
link
178. Z Tao, T Duston, Z Pei, Y Shao, J Rawlinson, R Littlejohn, JE Subotnik
“An electronic phase-space Hamiltonian approach for electronic current density and
vibrational circular dichroism”
J. Chem. Phys. 161, 204107 (2024)
link
177. X Wu, J Chen, J Subotnik
“A Constrained CASSCF (2, 2) Approach to Study Electron Transfer between a Molecule and
Metal Cluster”
J. Phys. Chem. A 128, 9538-9550 (2024)
link
176. T Qiu, JE Subotnik
“An Efficient Algorithm for Constrained CASSCF (1, 2) and CASSCF (3, 2) Simulations as
Relevant to Electron and Hole Transfer Problems”
J. Chem. Theory Comput. 20, 8960-8969 (2024)
link
175. AJ Coffman, Z Jin, J Chen, JE Subotnik, DV Cofer-Shabica
“Use of QM/MM Surface Hopping Simulations to Understand Thermally Activated Rare-
Event Nonadiabatic Transitions in the Condensed Phase”
Journal of Chemical Theory and Computation, 19, 7136-7150 (2023)
link
174. T Qiu, X Bian, Z Tao, J.E. Subotnik
“A fast and smooth one-electron approach for investigating charge transfer states and D1–D0
crossings for systems with odd numbers of electrons”
J. Chem. Phys. 160, 214115 (2024)
link
173. T. Duston, Z. Tao, X. Bian, M. Bhati, J. Rawlinson, R. G. Littlejohn, Z. Pei, Y. Shao, and J. E. Subotnik
“A Phase Space Approach to Vibrational Circular Dichroism”
J. Chem. Theory Comput. 20, 7904–7921 (2024)
link
172. X. Bian and J. E. Subotnik
"Spin-Dependent Stereochemistry: A Nonadiabatic Quantum Dynamics Case Study of S +H2 → SH + H Reaction"
J. Phys. Chem. Lett. 15 3434-3440 (2024)
link
171. C. Climent, J.E. Subotnik, A. Nitzan
"Kubo-Anderson theory of polariton lineshape"
Phys. Rev. A, 109, 052809 (2024)
link
170. Z Tao, X Bian, Y Wu, J Rawlinson, RG Littlejohn, JE Subotnik
"Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of
adiabatic states"
J. Chem. Phys. 160, 054104 (2024)
link
169. Z. Tao, T. Qiu, M. Bhati, X. Bian, T. Duston, J. Rawlinson, R.G. Littlejohn, J.E. Subotnik
"Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics"
J. Chem. Phys., 160, 124101 (2024)
link
168. T. Qiu, M. Bhati, Z. Tao, X. Bian, J. Rawlinson, R.G. Littlejohn, J.E. Subotnik
“A Simple One-Electron Expression for Electron Rotational Factors”
J. Chem. Phys., 160, 124102 (2024)
link
167. Y. Wu, J. Rawlinson, R.G. Littlejohn, J.E. Subotnik
"Linear and angular momentum conservation in surface hopping methods"
J. Chem. Phys., 160, 024119 (2024)
link
166. R. Littlejohn, J. Rawlinson, J.E. Subotnik
"Diagonalizing the Born-Oppenheimer Hamiltonian via Moyal Perturbation Theory, Nonadiabatic Corrections and Translational Degrees of Freedom"
J. Chem. Phys. 160, 114103 (2024)
link
165. Z. Zhou, H.T. Chen, M. Sukharev, J.E. Subotnik, A. Nitzan
"On the nature of two-photon transitions for a Collection of Molecules in a Fabry-Perot Cavity"
J. Chem. Phys., 160, 094107 (2024)
link
164. Z. Zhou, H.T. Chen, M. Sukharev, J.E. Subotnik, A. Nitzan
"Nature of Polariton Transport in a Fabry-Perot Cavity"
Physical Review A, 109, 033717 (2024)
arXiv:2310.11228
link
163. X. Bian, Z. Tao, Y. Wu, J. Rawlinson, R. G. Littlejohn, and J. E. Subotnik
"Total angular momentum conservation in ab initio Born-Oppenheimer molecular dynamics"
Phys. Rev. B 108, L220304 (2023)
link
162. J.E. Subotnik
"Chiral molecules to transmit electron spin"
Science 382, 160-161 (2023)
link
161. C. Climent, E.J. Schelter, D.H. Waldeck, S.A. Vinogradov, J.E. Subotnik
"On the circularly polarized luminescence of individual triplet sublevels"
J. Chem. Phys. 159, 134304 (2023)
link
160. MFSJ Menger, Q. Ou, Y. Shao, S. Faraji, J.E. Subotnik, D.V. Cofer-Shabica
"Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase"
J. Phys. Chem. A 127, 8427-8436 (2023)
link
159. D.V .Cofer-Shabica, V. Athavale, and J.E. Subotnik
"To guess or not to guess excited state amplitudes during optimization and dynamics"
J. Chem. Phys. 159, 121101 (2023)
link
158. V. Athavale, X. Bian, Z. Tao, Y. Wu, T. Qiu, J Rawlinson, RG Littlejohn, J. E. Subotnik
"Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency"
J. Chem. Phys. 159, 114120. (2023)
link
157. Z. Zhou, H.T. Chen, J.E. Subotnik, A. Nitzan
"Interplay between disorder, local relaxation, and collective behavior for an ensemble of emitters outside versus inside a cavity"
Phys. Rev. A 108, 023708 (2023)
link
156. Y. Lu, T. Qiu, B.P. Bloom, J.E. Subotnik, D.H. Waldeck
"Spin-Based Chiral Separations and the Importance of Molecule–Solvent Interactions"
J. Phys. Chem. C 127, 14155-14162 (2023)
link
155. J. Chen and J. E. Subotnik
"A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model"
J. Chem. Theory Comput. 19, 4925-4951(2023)
link
154. J. Chen and J. E. Subotnik
"Nonadiabatic Potential Energy Surfaces for a Molecule on a Surface as Found by Constrained Complete Active Space Theory"
J. Phys. Chem. Lett. 14, 5665–5673 (2023)
link
153. T. Qiu, C. Climent, and J. E. Subotnik
"A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations"
J. Chem. Theory Comput., 19, 2744–2757 (2023)
link
152. SR May, C Climent, Z Tao, SA Vinogradov, JE Subotnik
"Spin–Orbit versus Hyperfine Coupling-Mediated Intersystem Crossing in a Radical Pair"
J. Phys. Chem. A , 127, 3591–3597 (2023)
link
151. R Littlejohn, J Rawlinson, JE Subotnik "Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules"
J. Chem. Phys.
158, 104302 (2023)
link
150. M Sukharev, JE Subotnik, A Nitzan "Dissociation slowdown by collective optical response under strong coupling conditions"
J. Chem. Phys.
158, 084104 (2023)
link
149. Y. Wu, J.E. Subotnik "A quantum-classical Liouville formalism in a preconditioned basis and its connection with phase-space surface hopping"
J. Chem. Phys.
158, 024115 (2023)
link
148. V. Athavale, H.H. Teh, Y. Shao, J.E. Subotnik "Analytical gradients and derivative couplings for the TDDFT-1D method"
J. Chem. Phys.
157, 244110 (2022)
link
147. S.S. Chandran, Y. Wu, J.E. Subotnik "Effect of Duschinskii Rotations on Spin-Dependent Electron Transfer Dynamics"
J. Phys. Chem. A
126, 9535–9552 (2022)
link
146. H.H. Teh, W. Dou, J.E. Subotnik "Spin polarization through a molecular junction based on nuclear Berry curvature effects"
Phys. Rev. B
106, 184302 (2022)
link
145. Z. Tao, T. Qiu, J.E. Subotnik "Symmetric Post-Transition State Bifurcation Reactions with Berry Pseudomagnetic Fields"
J. Phys. Chem. Lett.
14, 770-778 (2022)
link
144. R. Littlejohn, J. Rawlinson, J.E. Subotnik "The parallel-transported (quasi)-diabatic basis"
J. Chem. Phys.
157, 184303(2022)
link
143. J. Chen, W. Dou, J.E. Subotnik "Active Spaces and Non-Orthogonal Configuration Interaction Approaches for Investigating Molecules on Metal Surfaces"
J. Chem. Theor. Comp.
18, 7321 (2022)
link
142. H.T. Chen, Z. Zhou, M. Sukharev, J.E. Subotnik, A. Nitzan "Interplay between disorder and collective coherent response: Superradiance and spectral motional narrowing in the time domain"
Phys. Rev. A
106, 053703 (2022)
link
141. Z. Zhou, Y. Wu, X. Bian, J.E. Subotnik "Nonadiabatic Dynamics in a Continuous Circularly Polarized Laser Field with Floquet Phase-Space Surface Hopping"
J. Chem. Theor. Comp.
, (2023)
link
140. D. V. Cofer-Shabica, M. F. S. J. Menger, Q. Ou, Y. Shao, J. E. Subotnik, and S. Faraji. "INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations"
J. Chem. Theor. Comp.
18, 4601-4614 (2022)
link
139. T.E. Li, A. Nitzan, J.E. Subotnik "Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping"
Nat. Comm
13, 1 (2022)
link
138. X. Bian, Y. Wu, J.I. Rawlinson, R.G. Littlejohn, J.E. Subotnik "Modeling Spin-Dependent Nonadiabatic Dynamics with Electronic Degeneracy: A Phase- Space Surface-Hopping Method"
J. Phys. Chem. Lett.
13, 7398 (2022)
link
137. Y. Wu, X. Bian, J.I. Rawlinson, R.G. Littlejohn, J.E. Subotnik "A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin"
J. Chem. Phys.
157, 011101 (2022)
[PDF]
link
136. S.S. Chandran, Y. Wu, H.H. Teh, D.H. Waldeck, J.E. Subotnik "Electron transfer and spin–orbit coupling: Can nuclear motion lead to spin selective rates?"
J. Chem. Phys.
156, 174113 (2022)
[PDF]
link
135. T.E. Li, A. Nitzan, S. Hammes-Schiffer, J.E. Subotnik "Quantum Simulations of Vibrational Strong Coupling via Path Integrals"
J. Phys. Chem. Lett.
13, 3890 (2022)
[PDF]
link
134. X. Bian, T. Qiu, J. Chen, and J. E. Subotnik "On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure"
J. Chem. Phys.
156, 234107 (2022)
[PDF]
link
133. H-Ta Chen, J. Chen, D.V. Cofer-Shabica, Z. Zhou, V. Athavale, G. Medders, M. F. S. J. Menger, J. E. Subotnik, and Z. Jin "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"
J. Chem. Theor. Comput.
18, 3296 (2022)
[PDF]
link
132. T.E. Li, A. Nitzan, J.E. Subotnik "Polariton relaxation under vibrational strong coupling: Comparing cavity molecular dynamics simulations against Fermi’s golden rule rate"
J. Chem. Phys.
156, 134106 (2022)
[PDF]
link
131. X Bian, Y Wu, HH Teh, JE Subotnik "Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy"
JCTC
18, 2075-2090 (2022)
[PDF]
link
130. T.E. Li, B. Cui, J.E. Subotnik, A. Nitzan "Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling"
Ann. Rev. Phys. Chem.
73, (2022)
link
129. H.-H. Teh, W. Dou and J. E. Subotnik "Antisymmetric Berry frictional force at equilibrium in the presence of spin-orbit coupling"
Phys. Rev. B.
104, L201409 (2021)
[PDF]
link
[Supp Info]
128. V Athavale, HH Teh, JE Subotnik. "On the inclusion of one double within CIS and TDDFT"
J. Chem. Phys.
155, 154105 (2021)
[PDF]
link
127. E Epifanovsky et al. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package"
J. Chem. Phys.
155, 084801 (2021)
[PDF]
link
126. Y. Wu and J.E. Subotnik "Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states"
J. Chem. Phys.
154, 234101 (2021)
[PDF]
link
125. T.E. Li, A. Nitzan, J.E. Subotnik "Collective vibrational strong coupling effects on molecular vibrational relaxation and energy transfer: Numerical insights via cavity molecular dynamics simulations"
Angewandte Chemie
60, 15533-15540 (2021)
link
124. A.J. Coffman, J. Lu, J.E. Subotnik. "A grid-free approach for simulating sweep and cyclic voltammetry"
J. Chem. Phys.
154, 161101 (2021)
[PDF]
link
123. X. Bian, Y. Wu, H.H. Teh, Z. Zhou, H.T. Chen, J.E. Subotnik. "Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics"
J. Chem. Phys.
154, 110901 (2021)
[PDF]
link
122. T.E. Li, A Nitzan, J.E. Subotnik "Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption"
J. Chem. Phys.
154, 094124 (2021)
[PDF]
link
121. Y. Wu, J.E. Subotnik "Electronic spin separation induced by nuclear motion near conical intersections"
Nat. Comm.
12, 1-7 (2021)
link
120. H.H. Teh, J.E. Subotnik "Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation—En route to nonadiabatic dynamics"
J. Chem. Phys.
153, 184106 (2020)
[PDF]
link
119. J. Chen, Z. Jin, W. Dou and J. E. Subotnik "Electronic Structure for Multielectronic Molecules Near a Metal Surface"
J. Phys. Chem. C
125, 2884-2899 (2021)
[PDF]
link
118. Z. Jin and J. E. Subotnik "Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation"
J. Chem. Theory Comput.
17, 614-626 (2021)
[PDF]
link
117. G. Miao, X. Bian, Z. Zhou, and J. E. Subotnik "A "Backtracking" Correction for the Fewest Switches Surface Hopping Algorithm"
J. Chem. Phys. (communication)
153, 111101 (2020)
[PDF]
link
116. Y. Wu, G. Miao, and J. E. Subotnik
"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?"
J. Phys. Chem. A
124, 7355-7372 (2020)
[PDF]
link
115. T.E. Li, J.E. Subotnik, A. Nitzan
"Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling"
PNAS
117, 18324-18331 (2020)
[PDF]
link
114. H. T. Chen, Z. Zhou, J.E. Subotnik,
"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"
J. Chem. Phys.
153, 044116 (2020)
[PDF]
link
113. T. E. Li, A. Nitzan, and J. E. Subotnik "On the origin of ground-state vacuum-field catalysis: Equilibrium consideration"
J. Chem. Phys.
152, 234107 (2020)
[PDF]
link
112. A. J. Coffman, W. Dou, S. Hammes-Schiffer, and J.E. Subotnik "Modeling voltammetry curves for proton coupled electron transfer: The importance of nuclear quantum effects"
J. Chem. Phys.
152, 234108 (2020)
[PDF]
link
111. T. E. Li, H.-T. Chen, A. Nitzan and J. E. Subotnik "Quasiclassical modeling of cavity quantum electrodynamics"
Phys. Rev. A
101, 033831 (2020)
[PDF]
link
110. Z. Jin, W. Dou and J.E. Subotnik "Configuration interaction approaches for solving quantum impurity models"
J. Chem. Phys.
152, 064105 (2020)
[PDF]
link
109. N. Bellonzi, E. Alguire, S. Fatehi, Y. Shao and J. E. Subotnik, "TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings"
J. Chem. Phys.
152, 044112 (2020)
[PDF]
link
108. W. Dou and J. E. Subotnik, "Feature Article: Nonadiabatic Molecular Dynamics at Metal Surfaces"
J. Phys. Chem. A
124, 757-771 (2020)
[PDF]
link
107. Z. Zhou, Z. Jin, T. Qiu, A. M. Rappe, and J. E. Subotnik, "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"
JCTC
16, 835-846 (2020)
[PDF]
link
106. Z. Zhou, H. T. Chen, A. Nitzan and J. E. Subotnik, "Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities"
JCTC
16, 821-842 (2020)
[PDF]
link
105. T. E. Li, H-T Chen, and J. E. Subotnik.
"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"
Phys. Rev. A
100, 062509 (2019)
[PDF]
link
104. H. T. Chen, T. E. Li, A. Nitzan and J. E. Subotnik, "Understanding detailed balance for an electron-radiation system through mixed quantum-classical electrodynamics"
Phys. Rev A (Rapid Comm)
100, 010101(R) (2019)
[PDF]
link
103. J. E. Subotnik, G. Miao, N. Bellonzi, H. H. Teh, and W. Dou "A demonstration of consistency between the quantum classical Liouville equation and Berry’s phase and curvature for the case of complex Hamiltonians"
J. Chem. Phys.
10 , 3426 - 3432 (2019)
[PDF]
link
[Supp Info]
102. G. Miao and J. E. Subotnik, “Revisiting the Recoherence Problem in the Fewest Switches Surface Hopping Algorithm”
J. Phys. Chem. A.
123, 5428 - 5435 (2019)
[PDF]
link
101. H. H. Teh and J. E. Subotnik, "The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration"
J. Phys. Chem. Lett.
10 , 3426 - 3432 (2019)
[PDF]
link
[Supp Info]
100. A. J. Coffman, A. Karippara Harshan, S. Hammes-Schiffer, J. E. Subotnik, "Modeling Electron Transfer in Diffusive Multidimensional Electrochemical Systems"
J. Phys. Chem. C.
123 , 13304 - 13317 (2019)
[PDF]
link
[Supporting Info]
99. H-T. Chen and T. E. Li and A. Nitzan and J. E. Subotnik. "Predictive Semiclassical Model for Coherent and Incoherent Emission in the Strong Field Regime: The Mollow Triplet Revisited"
J. Phys. Chem. Lett.
10 , 1331 - 1336 (2019)
[PDF]
link
98. Zuxin Jin and J. E. Subotnik.
"A practical ansatz for evaluating the electronic friction tensor accurately,
efficiently, and in a nearly black-box format"
J. Chem. Phys.
150 , 164105 (2019)
[PDF]
link
97. G. Miao, N. Bellonzi, and J. E. Subotnik "An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry curvature and “magnetic” forces"
J. Chem. Phys.
150 , 124101 (2019)
[PDF]
link
96. N. Bellonzi, G. R. Medders, E. Epifanovsky, and J. E. Subotnik "Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic
states and their analytical nuclear gradients"
J. Chem. Phys.
150 , 014106 (2019)
[PDF]
link
[TYPO]
95. A. Jain, A. S. Petit, J. M. Anna, and J. E. Subotnik "Simple and Efficient Theoretical Approach To Compute 2D Optical Spectra"
J. Phys. Chem. B.
123, 1602-1617 (2019)
[PDF]
link
94. T. E. Li, H-T Chen, and J. E. Subotnik
"Comparison of Different Classical, Semiclassical, and Quantum Treatments of Light−Matter Interactions: Understanding Energy Conservation"
J. Chem. Theor. Comp.
15, 1957-1973 (2019)
[PDF]
link
93. H.-T. Chen, T. E. Li, M. Sukharev. A. Nitzan, J. E. Subotnik "Ehrenfest+R dynamics. II. A semiclassical
QED framework for Raman scattering"
J. Chem. Phys.
150, 044103 (2019)
[PDF]
link
92. H.-T. Chen, T. E. Li, M. Sukharev. A. Nitzan, J. E. Subotnik "A mixed quantum–classical electrodynamics simulation of spontaneous emission"
J. Chem. Phys.
150, 044102 (2019)
[PDF]
link
91. G. Miao, W. Ouyang, and J. E. Subotnik "A comparison of surface hopping approaches for capturing metal-molecule electron transfer: A broadened classical master equation versus independent electron surface hopping"
J. Chem. Phys.
150, 041711 (2019)
[PDF]
link
90. W. Dou, M. A. Ochoa, A. Nitzan, J. E. Subotnik "Universal approach to quantum thermodynamics in the strong coupling regime"
Phys. Rev. B
98, 134306 (2018)
[PDF]
link
89. T. E. Li, H-T Chen, A. Nitzan, M. Sukharev and J. E. Subotnik
“A Necessary Trade-off for Semiclassical Electrodynamics: Accurate Short-Range Coulomb Interactions versus the Enforcement of Causality?”
J. Phys. Chem. Lett.
9, 5955-5961 (2018)
[PDF]
link
88. W. Dou and J. E. Subotnik
"Perspective: How to Understand Electronic Friction?"
J. Chem. Phys.
148, 230901 (2018)
[PDF]
link
87. A. J. Coffman and J. E. Subotnik
"When is electronic friction reliable for dynamics at a molecule-metal interface?"
PCCP
20, 9847 (2018)
[PDF]
link
86. T. E. Li, A. Nitzan, M. Sukharev, T. Martinez, H. T. Chen, and J. E. Subotnik
"Mixed Quantum Classical Electrodynamics: Understanding Spontaneous Decay and Zero Point Energy"
Phys. Rev. A
97, 032105 (2018)
[PDF]
link
85. W. Dou and J. E. Subotnik "Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Greens function methods out of equilibrium."
Phys. Rev. B
97, 064303 (2018)
[PDF]
link
84. Q. Ou and J. E. Subotnik. "Comparison between the Bethe-Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Energy for Finite 1D Hubbard Chains "
J. Comp. Theor. Chem.
14, 527-542 (2018)
[PDF]
link
83. A. Jain and J. E. Subotnik. "Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods "
J. Phys. Chem. A
122, 16-27 (2018)
[PDF]
link
82. G. Miao, W. Dou and J. E. Subotnik. "Vibrational Relaxation at a Metal Surface: Electronic Friction Versus Classical Master Equations "
J. Chem. Phys.
147, 224105 (2017)
[PDF]
link
81. W. Dou, C. Schinabeck, M. Thoss and J. E. Subotnik. "A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport"
J. Chem. Phys.
148, 102317 (2018)
[PDF]
link
80. W. Ouyang and J. E. Subotnik. "The dynamics of charge transfer with and without a barrier: A very simplified model of cyclic voltammetry"
J. Chem. Phys.
146, 174103 (2017)
[PDF]
link
79. W. Dou and J. E. Subotnik. "Universality of electronic friction: Equivalence of von Oppen's nonequilibrium Green's function approach and the Head-Gordon-Tully model at equilibrium "
Phys. Rev. B.
96, 104305 (2017)
[PDF]
link
78. Tianyi Liu, Annemarie L. Exarhos, Ethan C. Alguire, Feng Gao, Elmira Salami-Ranjbaran, Kevin Cheng,
Tiezheng Jia, Joseph E. Subotnik, Patrick J. Walsh, James M. Kikkawa, and Zahra Fakhraai "Birefringent Stable Glass with Predominantly Isotropic Molecular Orientation"
Phys. Rev. Lett.
119, 095502 (2017)
[PDF]
link
77. W. Dou, G. Miao, and J. E. Subotnik. "Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions"
Phys. Rev. Lett.
119, 046001 (2017)
[PDF]
[Supplementary Info]
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76. Z. Jin and J. E. Subotnik. "Localized diabatization applied to excitons in molecular crystals"
J. Chem. Phys.
146, 244110 (2017)
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75. W. Dou and J. E. Subotnik. "A Generalized Surface Hopping Algorithm To Model Nonadiabatic Dynamics near Metal Surfaces: The Case of Multiple Electronic Orbitals"
J. Chem. Theor. Comp.
13, 2430-2439 (2017)
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74. G. Medders, E. Alguire, A. Jain, and J. E. Subotnik. "Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework"
J. Phys. Chem. A
121, 1425-1434 (2017)
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73. D. B. Straus, S. H. Parra, N. Iotov, J. Gebhardt, A. M. Rappe, J. E. Subotnik, J. M. Kikkawa, and C. R. Kagan. "Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic- Inorganic Hybrid Perovskites"
JACS Comm.
138, 13798-13801 (2016)
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72. A. Jain, E. Alguire and J.E. Subotnik. "An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations"
J. Chem. Theor. Comp.
12, 5256-5268 (2016)
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71. W. Ouyang, W. Dou, A. Jain and J.E. Subotnik. "Dynamics of Barrier Crossings for the Generalized Anderson Holstein Model: Beyond Electronic Friction and Conventional Surface Hopping"
J. Chem. Theor. Comp.
12, 4178-4183 (2016)
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[TYPOs]
70. W. Dou and J.E. Subotnik. "A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states."
J. Chem. Phys.
145, 054102 (2016)
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69. W. Dou and J.E. Subotnik. "Electronic friction near metal surfaces: a case where molecule-metal couplings depend on nuclear coordinates."
J. Chem. Phys.
146, 092304 (2016)
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68. Q. Ou and J.E. Subotnik. "Comparison between GW and Wave-Function-Based Approaches: Calculating the Ionization Potential and Electron Affinity for 1D Hubbard Chains."
J. Phys. Chem. A.
120, 4514-4525 (2016)
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TYPO's
67. J. E. Subotnik, A. Jain, B. Landry, A. Petit, W. Ouyang and N. Bellonzi "Understanding the Surface Hopping View of Electronic Transitions and Decoherence."
Annual Reviews of Physical Chemistry
67, 387-417 (2016)
link !!
surprise
66. N. Bellonzi, A. Jain and J. E. Subotnik. "An assessment of mean-field mixed semiclassical approaches: equilibrium populations and algorithm stability"
J. Chem. Phys.
144, 154110 (2016)
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65. W. Dou, A. Nitzan, and J.E. Subotnik. "Molecular electronic states near metal surfaces at equilibrium using potential of mean force and numerical renormalization group methods: Hysteresis revisited."
J. Chem. Phys.
144, 074109 (2016)
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64. W. Dou and J.E. Subotnik. "A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit."
J. Chem. Phys.
144 024116 ( 2016)
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63. A. Jain and J.E. Subotnik. "Does nonadiabatic transition state theory make sense
without decoherence?"
J. Phys. Chem. Lett.
6 4809-4814( 2015)
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62. A. Jain and J.E. Subotnik. "Surface hopping, transition state theory and decoherence 2: Thermal rate constants and detailed balance."
J. Chem. Phys.
143, 134107 (2015)
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61. A. Jain, M. F. Herman, W. Ouyang and J. E. Subotnik "Surface hopping, transition state theory and decoherence 1: Scattering theory and time-reversibility."
J. Chem. Phys.
143, 134106 (2015)
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60. W. Ouyang, J. Saven, and J. E. Subotnik. "A Surface Hopping View of Electrochemistry: Non-Equilibrium Electronic Transport through an Ionic Solution with a Classical Master Equation"
J. Phys. Chem. C.
119, 20833-20844 (2015)
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59. A.S. Petit and J.E. Subotnik. "Appraisal of Surface Hopping as a Tool for Modeling Condensed Phase Linear Absorption Spectra."
JCTC
11, 4328-4341 (2015)
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58. W. Dou, A. Nitzan, and J.E. Subotnik. "Frictional effects near a metal surfaces"
J. Chem. Phys.
143, 054103 (2015)
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57. W. Dou, A. Nitzan, and J.E. Subotnik. "Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture."
J. Chem. Phys.
142, 234106 (2015)
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ERRATUM: [PDF]
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56. J.E. Subotnik, E. C. Alguire, Q. Ou, B. R. Landry, and S. Fatehi.
"The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings."
Acc. Chem. Res. 48 1340-1350 (2015)
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55. B. R. Landry and J. E. Subotnik. "Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical)."
J. Chem. Phys.
142, 104102 (2015)
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54. W. Dou, A. Nitzan, and J.E. Subotnik "Surface hopping with a manifold of electronic states. II. Application to the many- body Anderson-Holstein model "
J. Chem. Phys.,
142, 084110 (2015)
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53. W. Ouyang, W. Dou, and J. E. Subotnik. "Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes."
J. Chem. Phys.,
142, 084109 (2015)
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52. Q. Ou, G. D. Bellchambers, F. Furche, and J. E. Subotnik. "First order derivative couplings between excited states from adiabatic TDDFT response theory."
J. Chem. Phys.
142, 064114 (2015)
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51. J. E. Subotnik and Y. M. Rhee, "On Surface Hopping and Time-Reversal."
J. Phys. Chem. A.119, 990-995 (2015)
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50. E. Alguire, J. E. Subotnik, N. Damrauer, " Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important Are Vibrations in Determining the Electronic Coupling for Singlet Fission
J. Phys. Chem. A.,
119, 299-311 (2015)
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49. B. Veldkamp, X. Liu, M. Wasielewski, J. E. Subotnik and M. A. Ratner, "Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States"
J. Phys. Chem. A.,
119, 253-262 (2015)
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48. Y. Shao, et al. "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package"
Mol. Phys.
113, 184-215 (2015)
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47. A. S. Petit and J. E. Subotnik. "How to model time-dependent differential absorbance spectra with surface hopping trajectories: Applications to ultrafast pump-probe"
J. Chem. Phys
141, , 154108 (2014)
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46. B. R. Landry and J. E. Subotnik. "Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde."
J. Chem. Theory. Comp.
10, 4253 (2014)
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45. Samanta, Beames, Lester and Subotnik. Quantum dynamical investigation of the simplest Criegee intermediate CH2OO and its O–O photodissociation channels.
J. Chem. Phys.,
141, 134303 (2014)
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44. Ou, Alguire, and Subotnik. "Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections."
J. Phys. Chem. B
119, 7150-7161 (2015)
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43. Alguire, Ou, and Subotnik. "Calculating Derivative Couplings between Time-Dependent Hartree−Fock Excited States with Pseudo-Wavefunctions"
J. Phys. Chem. B
119, 7140-7149 (2015)
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42. Ou, Fatehi, Alguire, Shao and Subotnik. "Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation."
J. Chem. Phys.
141, , 024114 (2014)
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41. Petit and Subotnik. "How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory."
J. Chem. Phys.
141, 014107 (2014)
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40. Ouyang and Subotnik. "Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: A new perspective on decoherence."
J. Chem. Phys.
140, 204102 (2014)
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39. Falk, Landry and Subotnik. Can Surface Hopping sans Decoherence Recover Marcus Theory? Understanding the Role of Friction in a Surface Hopping View of Electron Transfer.
J. Phys. Chem. B,
118, 8108-8117 (2014)
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38. Liu and Subotnik. The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States.
J. Chem. Theor. Comp.,
10, 1004-1020 (2014)
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data files: geom_new.tar.gz
37. Alguire, Fatehi, Shao and Subotnik. "Analysis of Localized Diabatic States beyond the Condon Approximation for Excitation Energy-Transfer Processes."
J. Phys. Chem. A,
118, 11891-11900 (2014)
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36. Landry, Falk, and Subotnik. "Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic Properties."
J. Chem. Phys.
139, 211101 (2013)
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35. Subotnik, Ouyang and Landry. "Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence."
J. Chem. Phys.
139, 214107 (2013)
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data files: JCP_139_214107.archive.tar.gz
34. Ou and Subotnik. "Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence."
J. Phys. Chem. C.
117, , 19839-19849 (2013)
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33. Fatehi, Alguire, and Subotnik. "Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles."
J. Chem. Phys.
139, 124112 (2013)
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32. Liu, Ou, Alguire and Subotnik. "Communication: An inexpensive, variational, almost black-box, almost size- consistent correction to configuration interaction singles for valence excited states."
J. Chem. Phys.
138, 221105 (2013)
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31. Alguire and Subotnik. "Optimal Diabatic States Based on Solvation Parameters."
J. Chem. Phys.
137, 194108 (2012)
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30. Landry and Subotnik. "How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence."
J. Chem. Phys.
137, 22A513 (2012)
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29. Fatehi and Subotnik. "Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene."
J. Phys. Chem. Lett.
3, 2039-2043 (2012)
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28. Liu, Fatehi, Shao, Veldkamp and Subotnik. "Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost."
J. Chem. Phys.
136, 161101 (2012)
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27. Landry and Subotnik. "Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus’ Golden-Rule Rate: The Decoherence Problem Cannot Be Ignored."
J. Chem. Phys.
135, 191101 (2011)
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26. Fatehi, Alguire, Shao and Subotnik. "Analytical Derivative Couplings Between Configuration Interaction Singles States with Built-in Translation Factors for Translational Invariance."
J. Chem. Phys.
135, 234105 (2011)
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25. Subotnik. "Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions."
J. Phys. Chem. A
115, 12083-12096 (2011)
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There is a typo here, in Eq. 32, just as in Ref. 30 above: --TYPOs--
24. Subotnik. "Communication: Configuration interaction singles has a large systematic bias against charge-transfer states."
J. Chem. Phys.
135, 071104 (2011)
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23. Alguire and Subotnik. "Diabatic couplings for charge recombination via Boys localization and spin-flip cofiguration interaction singles."
J. Chem. Phys.
135, 044114 (2011)
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22. Shenvi, Subotnik and Yang. "Phase-Corrected Surface Hopping: Correcting the phase evolution of the electronic wavefunction."
J. Chem. Phys.
135, 024101 (2011)
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21. Subotnik and Shenvi. "Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?"
J. Chem. Phys.
134, 244114 (2011)
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20. Shenvi, Subotnik and Yang. "Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing deocherence in nonadiabatic dynamics."
J. Chem. Phys.
134, 144102 (2011)
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19. Subotnik and Shenvi. "A New Approach to Decoherence and Momentum Rescaling in the Surface Hopping Algorithm."
J. Chem. Phys.
134, 024105 (2011)
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18. Vura-Weis, Newton, Wasielewski and Subotnik. "Characterizing the Locality of Diabatic States for Electronic Excitation Transfer by Decomposing the Diabatic Coupling."
J. Phys. Chem. C.
114, 20449-20460 (2010)
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17. Subotnik. "Augmented Ehrenfest Dynamics Yields a Rate for Surface Hopping."
J. Chem. Phys.
132, 134112 (2010)
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16. Subotnik, Cave, Steele and Shenvi. "The Initial and Final States of Electron and Energy Transfer Processes: Diabatic States as Motivated by System-Solvent Interactions."
J. Chem. Phys.
130, , 234102 (2009)
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Postdoctoral Publications (Tel-Aviv and Northwestern):
15. Hermann, Solomon, Subotnik, Mujica and Ratner. "Ghost Transmission: How large basis sets can make electron transport calculations worse."
J. Chem. Phys.
132, , 024103 (2010)
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14. Subotnik, Vura-Weis, Sodt, and Ratner. "Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston-Ruedenberg Localization."
J. Phys. Chem. A.
114, 8665-8675 (2010)
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13. Subotnik, Hansen, Ratner and Nitzan. "Nonequilibrium Steady State Transport via the Reduced Density Matrix."
J. Chem. Phys.
130, 144105 (2010)
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12. Subotnik, Yeganeh, Cave and Ratner. "Constructing Diabatic States from Adiabatic States: Extending Generalized Mulliken Hush to Multiple Charge Centers with Boys Localization."
J. Chem. Phys.
129, 244101 (2008)
[PDF]
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11. Subotnik and Nitzan. "Multibody Scattering, Correlation, Molecular Conduction and the 0.7 Anomaly."
J. Chem. Phys.
129, 144107 (2008)
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Graduate School Publications (Berkeley)
10. Subotnik and Head-Gordon. "Exploring The Accuracy of Relative Molecular Energies With Local Correlation Theory."
J. Phys.: Cond. Matt.
20, 294221 (2008)
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9. Subotnik, Sodt and Head-Gordon. "The Limits of Local Correlation Theory: Electronic Delocalization and Chemically Smooth Potential Energy Surfaces."
J. Chem. Phys.
128, 034103 (2008)
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8. Subotnik, Sodt and Head-Gordon. "Localized Orbital Theory and Ammonia Triborane."
PCCP
9, 5522-5530 (2007)
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6. Subotnik, Sodt, Head-Gordon. "A Near Linear Scaling Smooth Coupled Cluster Algorithm For Electronic Structure."
J. Chem. Phys.
125, 074116 (2006)
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5. Y. Shao et al. "Advances in methods and algorithms in a modern quantum chemistry program package."
PCCP
8, 3172-3191 (2006)
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4. Subotnik, Dutoi and Head-Gordon. "Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates."
J. Chem. Phys.
123, 114108 (2005)
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3. Subotnik, Head-Gordon. "A local correlation model that yields intrinsically smooth potential energy surfaces."
J. Chem. Phys.
123, 064108 (2005)
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2. Subotnik, Head-Gordon. "A localized basis that allows fast and accurate second order MP2 calculations."
J. Chem. Phys.
122, 034109 (2005)
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1. Subotnik, Shao, Liang, Head-Gordon. "An Efficient method for Calculating Maxima of Homogeneous Functions of Orthogonal Matrices: Applications to Localized Orbitals."
J. Chem. Phys.
121, 9220-9229 (2004)
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