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Journal Articles

Sum-frequency generation at interfaces: A Fresnel story. I. Designing high contrast in two interface systems

Bertrand Busson

J. Chem. Phys. 159, 034705 (2023)

https://doi.org/10.1063/5.0151002

Published: July 2023

View article titled, Sum-frequency generation at interfaces: A Fresnel story. I. Designing high contrast in two interface systems

Includes: Supplementary data

Journal Articles

Intramolecular hydrogen bonding analysis

Taylor Harville, Mark S. Gordon

J. Chem. Phys. 156, 174302 (2022)

https://doi.org/10.1063/5.0090648

Published: May 2022

View article titled, Intramolecular hydrogen bonding analysis

Includes: Supplementary data

Journal Articles

Erratum: “Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility” [J. Chem. Phys. 149, 034701 (2018)]

B. Busson, L. Dalstein

J. Chem. Phys. 156, 109901 (2022)

https://doi.org/10.1063/5.0087866

Published: March 2022

View article titled, Erratum: “Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility” [J. Chem. Phys. 149, 034701 (2018)]

Journal Articles

Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis

M. Natalia C. Zarycz, M. Ayelén Schiel, Emilio Angelina, Ricardo D. Enriz

J. Chem. Phys. 155, 054307 (2021)

https://doi.org/10.1063/5.0058422

Published: August 2021

View article titled, Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis

Includes: Supplementary data

Journal Articles

Elucidation of pH impacts on monosubstituted benzene derivatives using normal Raman and surface-enhanced Raman scattering

Wenjing Xi, Amanda J. Haes

J. Chem. Phys. 153, 184707 (2020)

https://doi.org/10.1063/5.0029445

Published: November 2020

View article titled, Elucidation of pH impacts on monosubstituted benzene derivatives using normal Raman and surface-enhanced Raman scattering

Includes: Supplementary data

Journal Articles

N₄Mg₆M (M = Li, Na, K) superalkalis for CO₂ activation

Celina Sikorska, Nicola Gaston

J. Chem. Phys. 153, 144301 (2020)

https://doi.org/10.1063/5.0025545

Published: October 2020

View article titled, N4Mg6M (M = Li, Na, K) superalkalis for CO2 activation

Includes: Supplementary data

Journal Articles

Tight-binding analysis of helical states in carbyne

Suman Gunasekaran, Latha Venkataraman

J. Chem. Phys. 153, 124304 (2020)

https://doi.org/10.1063/5.0021146

Published: September 2020

View article titled, Tight-binding analysis of helical states in carbyne

Journal Articles

Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. III. Simulations of the experimental SFG intensities

B. Busson, L. Dalstein

J. Chem. Phys. 149, 154701 (2018)

https://doi.org/10.1063/1.5047098

Published: October 2018

View article titled, Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. III. Simulations of the experimental SFG intensities

Includes: Supplementary data

Journal Articles

Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

Nico Holmberg, Kari Laasonen

J. Chem. Phys. 149, 104702 (2018)

https://doi.org/10.1063/1.5038959

Published: September 2018

View article titled, Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

Includes: Supplementary data

Journal Articles

Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility

B. Busson, L. Dalstein

J. Chem. Phys. 149, 034701 (2018)

https://doi.org/10.1063/1.5027154

Published: July 2018

View article titled, Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility

Journal Articles

Nonlocal kinetic energy functionals by functional integration

Wenhui Mi, Alessandro Genova, Michele Pavanello

J. Chem. Phys. 148, 184107 (2018)

https://doi.org/10.1063/1.5023926

Published: May 2018

View article titled, Nonlocal kinetic energy functionals by functional integration

Includes: Supplementary data

Journal Articles

Current density tensors

Paolo Lazzeretti

J. Chem. Phys. 148, 134109 (2018)

https://doi.org/10.1063/1.5025046

Published: April 2018

View article titled, Current density tensors

Journal Articles

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd₂@C₇₈]⁻ and [Gd₂@C₈₀]⁻

Akseli Mansikkamäki, Alexey A. Popov, Qingming Deng, Naoya Iwahara, Liviu F. Chibotaru

J. Chem. Phys. 147, 124305 (2017)

https://doi.org/10.1063/1.5004183

Published: September 2017

View article titled, Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]− and [Gd2@C80]−

Includes: Supplementary data

Journal Articles

Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

Christopher Sutton, Naga Rajesh Tummala, Travis Kemper, Saadullah G. Aziz, John Sears, Veaceslav Coropceanu, Jean-Luc Brédas

J. Chem. Phys. 146, 224705 (2017)

https://doi.org/10.1063/1.4984783

Published: June 2017

View article titled, Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

Includes: Supplementary data

Journal Articles

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Yosslen Aray, Ricardo Paredes, Luis Javier Álvarez, Alejandro Martiz

J. Chem. Phys. 146, 224504 (2017)

https://doi.org/10.1063/1.4985253

Published: June 2017

View article titled, On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Includes: Supplementary data

Journal Articles

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini

J. Chem. Phys. 146, 104103 (2017)

https://doi.org/10.1063/1.4977598

Published: March 2017

View article titled, Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Includes: Supplementary data

Journal Articles

Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations

Tomomi Shimazaki, Kazuo Kitaura, Dmitri G. Fedorov, Takahito Nakajima

J. Chem. Phys. 146, 084109 (2017)

https://doi.org/10.1063/1.4976646

Published: February 2017

View article titled, Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations

Includes: Supplementary data

Journal Articles

Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy

Khokan Roy, Surajit Kayal, Freek Ariese, Andrew Beeby, Siva Umapathy

J. Chem. Phys. 146, 064303 (2017)

https://doi.org/10.1063/1.4975174

Published: February 2017

View article titled, Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy

Includes: Supplementary data

Journal Articles

Probing dissociative electron attachment through heavy-Rydberg ion-pair production in Rydberg atom collisions

S. Buathong, M. Kelley, F. B. Dunning

J. Chem. Phys. 145, 134309 (2016)

https://doi.org/10.1063/1.4964326

Published: October 2016

View article titled, Probing dissociative electron attachment through heavy-Rydberg ion-pair production in Rydberg atom collisions

Journal Articles

[Sb₄Au₄Sb₄]²⁻: A designer all-metal aromatic sandwich

Wen-Juan Tian, Jin-Chang Guo, Da-Zhi Li, Xue-Rui You, Ying-Jin Wang, Zhong-Ming Sun, Hua-Jin Zhai

J. Chem. Phys. 145, 044308 (2016)

https://doi.org/10.1063/1.4959372

Published: July 2016

View article titled, [Sb4Au4Sb4]2−: A designer all-metal aromatic sandwich

Includes: Supplementary data

NARROW

Topics

Sum-frequency generation at interfaces: A Fresnel story. I. Designing high contrast in two interface systems

Intramolecular hydrogen bonding analysis

Erratum: “Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility” [J. Chem. Phys. 149, 034701 (2018)]

Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis

Elucidation of pH impacts on monosubstituted benzene derivatives using normal Raman and surface-enhanced Raman scattering

N₄Mg₆M (M = Li, Na, K) superalkalis for CO₂ activation

Tight-binding analysis of helical states in carbyne

Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. III. Simulations of the experimental SFG intensities

Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction

Nonlinear optical response of a gold surface in the visible range: A study by two-color sum-frequency generation spectroscopy. II. Model for metal nonlinear susceptibility

Nonlocal kinetic energy functionals by functional integration

Current density tensors

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd₂@C₇₈]⁻ and [Gd₂@C₈₀]⁻

Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates

Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations

Mode specific excited state dynamics study of bis(phenylethynyl)benzene from ultrafast Raman loss spectroscopy

Probing dissociative electron attachment through heavy-Rydberg ion-pair production in Rydberg atom collisions

[Sb₄Au₄Sb₄]²⁻: A designer all-metal aromatic sandwich

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