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Journal Articles

Predicting layered itinerant magnetic Fe₃SiSe₂ with spontaneous valley polarization

Lei Qiao, Le Fang, Qingyun Lv, Shaowen Xu, Fanhao Jia, Wei Wu, Silvia Picozzi, Alexander P. Pyatakov, Jeffrey R. Reimers, Wei Ren

J. Appl. Phys. 133, 203902 (2023)

https://doi.org/10.1063/5.0125336

Published: May 2023

View article titled, Predicting layered itinerant magnetic Fe3SiSe2 with spontaneous valley polarization

Includes: Supplementary data

Journal Articles

Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

Tarun Gera, Lipeng Chen, Alexander Eisfeld, Jeffrey R. Reimers, Elliot J. Taffet, Doran I. G. B. Raccah

J. Chem. Phys. 158, 174103 (2023)

https://doi.org/10.1063/5.0141882

Published: May 2023

View article titled, Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

Includes: Supplementary data

Journal Articles

Absorption-emission symmetry breaking and the different origins of vibrational structures of the ¹Q_y and ¹Q_x electronic transitions of pheophytin a

Margus Rätsep, Juha Matti Linnanto, Renata Muru, Malgorzata Biczysko, Jeffrey R. Reimers, Arvi Freiberg

J. Chem. Phys. 151, 165102 (2019)

https://doi.org/10.1063/1.5116265

Published: October 2019

View article titled, Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a

Includes: Supplementary data

Journal Articles

Competition between charge migration and charge transfer induced by nuclear motion following core ionization: Model systems and application to Li₂⁺

Likun Yang, Jeffrey R. Reimers, Rika Kobayashi, Noel S. Hush

J. Chem. Phys. 151, 124108 (2019)

https://doi.org/10.1063/1.5117246

Published: September 2019

View article titled, Competition between charge migration and charge transfer induced by nuclear motion following core ionization: Model systems and application to Li2+

Includes: Supplementary data

Journal Articles

Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

Christopher S. Hansen, Stephen J. Blanksby, Nahid Chalyavi, Evan J. Bieske, Jeffrey R. Reimers, Adam J. Trevitt

J. Chem. Phys. 142, 014301 (2015)

https://doi.org/10.1063/1.4904267

Published: January 2015

View article titled, Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

Includes: Supplementary data

Journal Articles

The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll

Jeffrey R. Reimers, Zheng-Li Cai, Rika Kobayashi, Margus Rätsep, Arvi Freiberg, Elmars Krausz

AIP Conf. Proc. 1618, 18–22 (2014)

https://doi.org/10.1063/1.4897663

Published: October 2014

View article titled, The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll

Journal Articles

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush, Jeffrey R. Reimers

J. Chem. Phys. 135, 244110 (2011)

https://doi.org/10.1063/1.3671386

Published: December 2011

View article titled, Quantum entanglement between electronic and vibrational degrees of freedom in molecules

Includes: Supplementary data

Journal Articles

Demonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Q_y fluorescence and absorption spectra of bacteriochlorophyll a

Margus Rätsep, Zheng-Li Cai, Jeffrey R. Reimers, Arvi Freiberg

J. Chem. Phys. 134, 024506 (2011)

https://doi.org/10.1063/1.3518685

Published: January 2011

View article titled, Demonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Qy fluorescence and absorption spectra of bacteriochlorophyll a

Includes: Supplementary data

Journal Articles

Pressure-induced spectral changes for the special-pair radical cation of the bacterial photosynthetic reaction center

Kristjan Leiger, Arvi Freiberg, Mats G. Dahlbom, Noel S. Hush, Jeffrey R. Reimers

J. Chem. Phys. 126, 215102 (2007)

https://doi.org/10.1063/1.2739513

Published: June 2007

View article titled, Pressure-induced spectral changes for the special-pair radical cation of the bacterial photosynthetic reaction center

Journal Articles

The symmetry of single-molecule conduction

Gemma C. Solomon, Alessio Gagliardi, Alessandro Pecchia, Thomas Frauenheim, Aldo Di Carlo, Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 125, 184702 (2006)

https://doi.org/10.1063/1.2363976

Published: November 2006

View article titled, The symmetry of single-molecule conduction

Journal Articles

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

Gemma C. Solomon, Alessio Gagliardi, Alessandro Pecchia, Thomas Frauenheim, Aldo Di Carlo, Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 124, 094704 (2006)

https://doi.org/10.1063/1.2166362

Published: March 2006

View article titled, Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

Journal Articles

Density-functional geometry optimization of the 150 000-atom photosystem-I trimer

Peter Canfield, Mats G. Dahlbom, Noel S. Hush, Jeffrey R. Reimers

J. Chem. Phys. 124, 024301 (2006)

https://doi.org/10.1063/1.2148956

Published: January 2006

View article titled, Density-functional geometry optimization of the 150 000-atom photosystem-I trimer

Includes: Supplementary data

Journal Articles

Overcoming computational uncertainties to reveal chemical sensitivity in single molecule conduction calculations

Gemma C. Solomon, Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 122, 224502 (2005)

https://doi.org/10.1063/1.1926280

Published: June 2005

View article titled, Overcoming computational uncertainties to reveal chemical sensitivity in single molecule conduction calculations

Journal Articles

The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction

Ante Bilić, Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 122, 094708 (2005)

https://doi.org/10.1063/1.1850455

Published: February 2005

View article titled, The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction

Includes: Supplementary data

Journal Articles

Wavepacket propagation using time-sliced semiclassical initial value methods

Brett B. Wallace, Jeffrey R. Reimers

J. Chem. Phys. 121, 12208–12216 (2004)

https://doi.org/10.1063/1.1825999

Published: December 2004

View article titled, Wavepacket propagation using time-sliced semiclassical initial value methods

Journal Articles

Single molecule conductivity: The role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches

Gemma C. Solomon, Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 121, 6615–6627 (2004)

https://doi.org/10.1063/1.1791011

Published: October 2004

View article titled, Single molecule conductivity: The role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches

Journal Articles

Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation

Jeffrey R. Reimers, Warwick A. Shapley, Alistair P. Rendell, Noel S. Hush

J. Chem. Phys. 119, 3249–3261 (2003)

https://doi.org/10.1063/1.1569910

Published: August 2003

View article titled, Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation

Includes: Supplementary data

Journal Articles

Modelling the bacterial photosynthetic reaction center. V. Assignment of the electronic transition observed at 2200 cm⁻¹ in the special-pair radical-cation as a second-highest occupied molecular orbital to highest occupied molecular orbital transition

Jeffrey R. Reimers, Warwick A. Shapley, Noel S. Hush

J. Chem. Phys. 119, 3240–3248 (2003)

https://doi.org/10.1063/1.1569909

Published: August 2003

View article titled, Modelling the bacterial photosynthetic reaction center. V. Assignment of the electronic transition observed at 2200 cm−1 in the special-pair radical-cation as a second-highest occupied molecular orbital to highest occupied molecular orbital transition

Journal Articles

Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole–transfer absorption spectrum of the special-pair radical cation

Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 119, 3262–3277 (2003)

https://doi.org/10.1063/1.1589742

Published: August 2003

View article titled, Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole–transfer absorption spectrum of the special-pair radical cation

Journal Articles

Modeling the adsorption of norbornadiene on the Si(001) surface: The predominance of non-[2+2]-cycloaddition products

Ante Bilić, Jeffrey R. Reimers, Noel S. Hush

J. Chem. Phys. 119, 1115–1126 (2003)

https://doi.org/10.1063/1.1577539

Published: July 2003

View article titled, Modeling the adsorption of norbornadiene on the Si(001) surface: The predominance of non-[2+2]-cycloaddition products

Includes: Supplementary data

NARROW

Topics

Predicting layered itinerant magnetic Fe₃SiSe₂ with spontaneous valley polarization

Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

Absorption-emission symmetry breaking and the different origins of vibrational structures of the ¹Q_y and ¹Q_x electronic transitions of pheophytin a

Competition between charge migration and charge transfer induced by nuclear motion following core ionization: Model systems and application to Li₂⁺

Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

Demonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Q_y fluorescence and absorption spectra of bacteriochlorophyll a

Pressure-induced spectral changes for the special-pair radical cation of the bacterial photosynthetic reaction center

The symmetry of single-molecule conduction

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

Density-functional geometry optimization of the 150 000-atom photosystem-I trimer

Overcoming computational uncertainties to reveal chemical sensitivity in single molecule conduction calculations

The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conduction

Wavepacket propagation using time-sliced semiclassical initial value methods

Single molecule conductivity: The role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches

Modelling the bacterial photosynthetic reaction center. VI. Use of density-functional theory to determine the nature of the vibronic coupling between the four lowest-energy electronic states of the special-pair radical cation

Modelling the bacterial photosynthetic reaction center. V. Assignment of the electronic transition observed at 2200 cm⁻¹ in the special-pair radical-cation as a second-highest occupied molecular orbital to highest occupied molecular orbital transition

Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole–transfer absorption spectrum of the special-pair radical cation

Modeling the adsorption of norbornadiene on the Si(001) surface: The predominance of non-[2+2]-cycloaddition products

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