Advanced Search
Display options
Filter resources
Text Availability
Article type
Publication date
Species
Language
Sex
Age
Showing 1 to 12 of 127 entries
Sorted by: Best Match Show Resources per page
Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites.

Journal of the American Chemical Society

Straus DB, Hurtado Parra S, Iotov N, Gebhardt J, Rappe AM, Subotnik JE, Kikkawa JM, Kagan CR.
PMID: 27706940
J Am Chem Soc. 2016 Oct 26;138(42):13798-13801. doi: 10.1021/jacs.6b08175. Epub 2016 Oct 11.

Quantum and dielectric confinement effects in Ruddlesden-Popper 2D hybrid perovskites create excitons with a binding energy exceeding 150 meV. We exploit the large exciton binding energy to study exciton and carrier dynamics as well as electron-phonon coupling (EPC) in...

Cite
Straus DB, Hurtado Parra S, Iotov N, et al. Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites. J Am Chem Soc. 2016;138(42):13798-13801doi: 10.1021/jacs.6b08175.
Straus, D. B., Hurtado Parra, S., Iotov, N., Gebhardt, J., Rappe, A. M., Subotnik, J. E., Kikkawa, J. M., & Kagan, C. R. (2016). Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites. Journal of the American Chemical Society, 138(42), 13798-13801. https://doi.org/10.1021/jacs.6b08175
Straus, Daniel B, et al. "Direct Observation of Electron-Phonon Coupling and Slow Vibrational Relaxation in Organic-Inorganic Hybrid Perovskites." Journal of the American Chemical Society vol. 138,42 (2016): 13798-13801. doi: https://doi.org/10.1021/jacs.6b08175
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. J Am Chem Soc. 2016 Oct 26;138(42):13798-13801. doi: 10.1021/jacs.6b08175. Epub 2016 Oct 11. PMID: 27706940.
Copy Download .nbib Format: NLM
Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes.

The Journal of chemical physics

Ouyang W, Dou W, Subotnik JE.
PMID: 25725714
J Chem Phys. 2015 Feb 28;142(8):084109. doi: 10.1063/1.4908032.

We investigate the incorporation of the surface-leaking (SL) algorithm into Tully's fewest-switches surface hopping (FSSH) algorithm to simulate some electronic relaxation induced by an electronic bath in conjunction with some electronic transitions between discrete states. The resulting SL-FSSH algorithm...

Cite
Ouyang W, Dou W, Subotnik JE. Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes. J Chem Phys. 2015;142(8):084109doi: 10.1063/1.4908032.
Ouyang, W., Dou, W., & Subotnik, J. E. (2015). Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes. The Journal of chemical physics, 142(8), 084109. https://doi.org/10.1063/1.4908032
Ouyang, Wenjun, et al. "Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes." The Journal of chemical physics vol. 142,8 (2015): 084109. doi: https://doi.org/10.1063/1.4908032
Ouyang W, Dou W, Subotnik JE. Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes. J Chem Phys. 2015 Feb 28;142(8):084109. doi: 10.1063/1.4908032. PMID: 25725714.
Copy Download .nbib Format: NLM
Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model.

The Journal of chemical physics

Dou W, Nitzan A, Subotnik JE.
PMID: 25725715
J Chem Phys. 2015 Feb 28;142(8):084110. doi: 10.1063/1.4908034.

We investigate a simple surface hopping (SH) approach for modeling a single impurity level coupled to a single phonon and an electronic (metal) bath (i.e., the Anderson-Holstein model). The phonon degree of freedom is treated classically with motion along--and...

Cite
Dou W, Nitzan A, Subotnik JE. Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model. J Chem Phys. 2015;142(8):084110doi: 10.1063/1.4908034.
Dou, W., Nitzan, A., & Subotnik, J. E. (2015). Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model. The Journal of chemical physics, 142(8), 084110. https://doi.org/10.1063/1.4908034
Dou, Wenjie, et al. "Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model." The Journal of chemical physics vol. 142,8 (2015): 084110. doi: https://doi.org/10.1063/1.4908034
Dou W, Nitzan A, Subotnik JE. Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model. J Chem Phys. 2015 Feb 28;142(8):084110. doi: 10.1063/1.4908034. PMID: 25725715.
Copy Download .nbib Format: NLM
Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture.

The Journal of chemical physics

Dou W, Nitzan A, Subotnik JE.
PMID: 26093549
J Chem Phys. 2015 Jun 21;142(23):234106. doi: 10.1063/1.4922513.

In a previous paper [Dou et al., J. Chem. Phys. 142, 084110 (2015)], we have introduced a surface hopping (SH) approach to deal with the Anderson-Holstein model. Here, we address some interesting aspects that have not been discussed previously,...

Cite
Dou W, Nitzan A, Subotnik JE. Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture. J Chem Phys. 2015;142(23):234106doi: 10.1063/1.4922513.
Dou, W., Nitzan, A., & Subotnik, J. E. (2015). Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture. The Journal of chemical physics, 142(23), 234106. https://doi.org/10.1063/1.4922513
Dou, Wenjie, et al. "Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture." The Journal of chemical physics vol. 142,23 (2015): 234106. doi: https://doi.org/10.1063/1.4922513
Dou W, Nitzan A, Subotnik JE. Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture. J Chem Phys. 2015 Jun 21;142(23):234106. doi: 10.1063/1.4922513. PMID: 26093549.
Copy Download .nbib Format: NLM
First-order derivative couplings between excited states from adiabatic TDDFT response theory.

The Journal of chemical physics

Ou Q, Bellchambers GD, Furche F, Subotnik JE.
PMID: 25681894
J Chem Phys. 2015 Feb 14;142(6):064114. doi: 10.1063/1.4906941.

We present a complete derivation of derivative couplings between excited states in the framework of adiabatic time-dependent density functional response theory. Explicit working equations are given and the resulting derivative couplings are compared with derivative couplings from a pseudo-wavefunction...

Cite
Ou Q, Bellchambers GD, Furche F, et al. First-order derivative couplings between excited states from adiabatic TDDFT response theory. J Chem Phys. 2015;142(6):064114doi: 10.1063/1.4906941.
Ou, Q., Bellchambers, G. D., Furche, F., & Subotnik, J. E. (2015). First-order derivative couplings between excited states from adiabatic TDDFT response theory. The Journal of chemical physics, 142(6), 064114. https://doi.org/10.1063/1.4906941
Ou, Qi, et al. "First-order derivative couplings between excited states from adiabatic TDDFT response theory." The Journal of chemical physics vol. 142,6 (2015): 064114. doi: https://doi.org/10.1063/1.4906941
Ou Q, Bellchambers GD, Furche F, Subotnik JE. First-order derivative couplings between excited states from adiabatic TDDFT response theory. J Chem Phys. 2015 Feb 14;142(6):064114. doi: 10.1063/1.4906941. PMID: 25681894.
Copy Download .nbib Format: NLM
A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport.

The Journal of chemical physics

Dou W, Schinabeck C, Thoss M, Subotnik JE.
PMID: 29544278
J Chem Phys. 2018 Mar 14;148(10):102317. doi: 10.1063/1.4992784.

We extend the broadened classical master equation (bCME) approach [W. Dou and J. E. Subotnik, J. Chem. Phys. 144, 024116 (2016)] to the case of two electrodes, such that we may now calculate non-equilibrium transport properties when molecules come...

Cite
Dou W, Schinabeck C, Thoss M, et al. A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport. J Chem Phys. 2018;148(10):102317doi: 10.1063/1.4992784.
Dou, W., Schinabeck, C., Thoss, M., & Subotnik, J. E. (2018). A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport. The Journal of chemical physics, 148(10), 102317. https://doi.org/10.1063/1.4992784
Dou, Wenjie, et al. "A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport." The Journal of chemical physics vol. 148,10 (2018): 102317. doi: https://doi.org/10.1063/1.4992784
Dou W, Schinabeck C, Thoss M, Subotnik JE. A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport. J Chem Phys. 2018 Mar 14;148(10):102317. doi: 10.1063/1.4992784. PMID: 29544278.
Copy Download .nbib Format: NLM
Developing a Cognitive Training Strategy for First-Episode Schizophrenia: Integrating Bottom-Up and Top-Down Approaches.

American journal of psychiatric rehabilitation

Nuechterlein KH, Ventura J, Subotnik KL, Hayata JN, Medalia A, Bell MD.
PMID: 25489275
Am J Psychiatr Rehabil. 2014 Jul;17(3):225-253. doi: 10.1080/15487768.2014.935674.

It is clear that people with schizophrenia typically have cognitive problems in multiple domains as part of their illness. The cognitive deficits are among the main contributors to limitations in their everyday functioning, including their work recovery. Cognitive remediation...

Cite
Nuechterlein KH, Ventura J, Subotnik KL, et al. Developing a Cognitive Training Strategy for First-Episode Schizophrenia: Integrating Bottom-Up and Top-Down Approaches. Am J Psychiatr Rehabil. 2014;17(3):225-253doi: 10.1080/15487768.2014.935674.
Nuechterlein, K. H., Ventura, J., Subotnik, K. L., Hayata, J. N., Medalia, A., & Bell, M. D. (2014). Developing a Cognitive Training Strategy for First-Episode Schizophrenia: Integrating Bottom-Up and Top-Down Approaches. American journal of psychiatric rehabilitation, 17(3), 225-253. https://doi.org/10.1080/15487768.2014.935674
Nuechterlein, Keith H, et al. "Developing a Cognitive Training Strategy for First-Episode Schizophrenia: Integrating Bottom-Up and Top-Down Approaches." American journal of psychiatric rehabilitation vol. 17,3 (2014): 225-253. doi: https://doi.org/10.1080/15487768.2014.935674
Nuechterlein KH, Ventura J, Subotnik KL, Hayata JN, Medalia A, Bell MD. Developing a Cognitive Training Strategy for First-Episode Schizophrenia: Integrating Bottom-Up and Top-Down Approaches. Am J Psychiatr Rehabil. 2014 Jul;17(3):225-253. doi: 10.1080/15487768.2014.935674. PMID: 25489275; PMCID: PMC4256669.
Copy Download .nbib Format: NLM
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

Landry BR, Subotnik JE.
PMID: 26588123
J Chem Theory Comput. 2014 Oct 14;10(10):4253-63. doi: 10.1021/ct500583d.

We simulate the dynamics of triplet-triplet energy transfer in a donor-bridge-acceptor system [4-(2-naphthylmethyl)benzaldehyde] with surface hopping, using electronic energies, gradients, and derivative couplings that are calculated on the fly. Using Boys localization to diabatize electronic states, we calculate energy...

Cite
Landry BR, Subotnik JE. Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde. J Chem Theory Comput. 2014;10(10):4253-63doi: 10.1021/ct500583d.
Landry, B. R., & Subotnik, J. E. (2014). 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(10), 4253-63. https://doi.org/10.1021/ct500583d
Landry, Brian R, and Subotnik, Joseph E. "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 vol. 10,10 (2014): 4253-63. doi: https://doi.org/10.1021/ct500583d
Landry BR, Subotnik JE. Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde. J Chem Theory Comput. 2014 Oct 14;10(10):4253-63. doi: 10.1021/ct500583d. PMID: 26588123.
Copy Download .nbib Format: NLM
Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence.

The Journal of chemical physics

Ouyang W, Subotnik JE.
PMID: 24880261
J Chem Phys. 2014 May 28;140(20):204102. doi: 10.1063/1.4876491.

In this article, we consider the intrinsic entropy of Tully's fewest switches surface hopping (FSSH) algorithm (as estimated by the impurity of the density matrix) [J. Chem. Phys. 93, 1061 (1990)]. We show that, even for a closed system,...

Cite
Ouyang W, Subotnik JE. Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence. J Chem Phys. 2014;140(20):204102doi: 10.1063/1.4876491.
Ouyang, W., & Subotnik, J. E. (2014). 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(20), 204102. https://doi.org/10.1063/1.4876491
Ouyang, Wenjun, and Subotnik, Joseph E. "Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence." The Journal of chemical physics vol. 140,20 (2014): 204102. doi: https://doi.org/10.1063/1.4876491
Ouyang W, Subotnik JE. Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence. J Chem Phys. 2014 May 28;140(20):204102. doi: 10.1063/1.4876491. PMID: 24880261.
Copy Download .nbib Format: NLM
Neuroanatomical correlates of formal thought disorder in schizophrenia.

Cognitive neuropsychiatry

Subotnik KL, Bartzokis G, Green MF, Nuechterlein KH.
PMID: 16571552
Cogn Neuropsychiatry. 2003 May;8(2):81-8. doi: 10.1080/13546800244000148.

INTRODUCTION: We attempted to extend findings of a relationship between formal thought disorder and left superior temporal gyrus (STG) volume in schizophrenia by examining two indices of formal thought disorder.METHODS: Three brain regions of interest were selected from magnetic...

Cite
Subotnik KL, Bartzokis G, Green MF, et al. Neuroanatomical correlates of formal thought disorder in schizophrenia. Cogn Neuropsychiatry. 2003;8(2):81-8doi: 10.1080/13546800244000148.
Subotnik, K. L., Bartzokis, G., Green, M. F., & Nuechterlein, K. H. (2003). Neuroanatomical correlates of formal thought disorder in schizophrenia. Cognitive neuropsychiatry, 8(2), 81-8. https://doi.org/10.1080/13546800244000148
Subotnik, Kenneth L, et al. "Neuroanatomical correlates of formal thought disorder in schizophrenia." Cognitive neuropsychiatry vol. 8,2 (2003): 81-8. doi: https://doi.org/10.1080/13546800244000148
Subotnik KL, Bartzokis G, Green MF, Nuechterlein KH. Neuroanatomical correlates of formal thought disorder in schizophrenia. Cogn Neuropsychiatry. 2003 May;8(2):81-8. doi: 10.1080/13546800244000148. PMID: 16571552.
Copy Download .nbib Format: NLM
A local correlation model that yields intrinsically smooth potential-energy surfaces.

The Journal of chemical physics

Subotnik JE, Head-Gordon M.
PMID: 16122301
J Chem Phys. 2005 Aug 08;123(6):64108. doi: 10.1063/1.2000252.

We demonstrate an algorithm for computing local coupled-cluster doubles (LCCD) energies that form rigorously smooth potential-energy surfaces and which should be fast enough for application to large systems in the future. Like previous LCCD algorithms, our method solves iteratively...

Cite
Subotnik JE, Head-Gordon M. A local correlation model that yields intrinsically smooth potential-energy surfaces. J Chem Phys. 2005;123(6):64108doi: 10.1063/1.2000252.
Subotnik, J. E., & Head-Gordon, M. (2005). A local correlation model that yields intrinsically smooth potential-energy surfaces. The Journal of chemical physics, 123(6), 64108. https://doi.org/10.1063/1.2000252
Subotnik, Joseph E, and Head-Gordon, Martin. "A local correlation model that yields intrinsically smooth potential-energy surfaces." The Journal of chemical physics vol. 123,6 (2005): 64108. doi: https://doi.org/10.1063/1.2000252
Subotnik JE, Head-Gordon M. A local correlation model that yields intrinsically smooth potential-energy surfaces. J Chem Phys. 2005 Aug 08;123(6):64108. doi: 10.1063/1.2000252. PMID: 16122301.
Copy Download .nbib Format: NLM
Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?.

The Journal of chemical physics

Subotnik JE, Shenvi N.
PMID: 21721619
J Chem Phys. 2011 Jun 28;134(24):244114. doi: 10.1063/1.3603448.

Fewest-switches surface hopping (FSSH) is a popular nonadiabatic dynamics method which treats nuclei with classical mechanics and electrons with quantum mechanics. In order to simulate the motion of a wave packet as accurately as possible, standard FSSH requires a...

Cite
Subotnik JE, Shenvi N. Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?. J Chem Phys. 2011;134(24):244114doi: 10.1063/1.3603448.
Subotnik, J. E., & Shenvi, N. (2011). Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?. The Journal of chemical physics, 134(24), 244114. https://doi.org/10.1063/1.3603448
Subotnik, Joseph E, and Shenvi, Neil. "Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?." The Journal of chemical physics vol. 134,24 (2011): 244114. doi: https://doi.org/10.1063/1.3603448
Subotnik JE, Shenvi N. Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?. J Chem Phys. 2011 Jun 28;134(24):244114. doi: 10.1063/1.3603448. PMID: 21721619.
Copy Download .nbib Format: NLM
Showing 1 to 12 of 127 entries