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Journal Articles

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Abhilash Patra, Anna I. Krylov, Shaama Mallikarjun Sharada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064101 (2023)
https://doi.org/10.1063/5.0158061
Published: August 2023
View article titled, Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
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Includes: Supplementary data
Journal Articles

Environmental considerations in ab initio calculations of electronic states of PtCl4−2 complexes

Amanda Treviño, Walter C. Ermler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024304 (2023)
https://doi.org/10.1063/5.0113097
Published: January 2023
View article titled, Environmental considerations in <em>ab initio</em> calculations of electronic states of PtCl<sub>4</sub><sup>−2</sup> complexes
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Journal Articles

Organic photoredox catalysts for CO2 reduction: Driving discovery with genetic algorithms

Kareesa J. Kron, Andres Rodriguez-Katakura, Pranesh Regu, Maria N. Reed, Rachelle Elhessen, Shaama Mallikarjun Sharada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184109 (2022)
https://doi.org/10.1063/5.0088353
Published: May 2022
View article titled, Organic photoredox catalysts for CO<sub>2</sub> reduction: Driving discovery with genetic algorithms
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Includes: Supplementary data
Journal Articles

The calculated energies and charge and spin distributions of the excited GR1 state in diamond

William C. Mackrodt, Francesco S. Gentile, Roberto Dovesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044708 (2022)
https://doi.org/10.1063/5.0066586
Published: January 2022
View article titled, The calculated energies and charge and spin distributions of the excited GR1 state in diamond
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Journal Articles

A fresh look at the structure of aromatic thiols on Au surfaces from theory and experiment

Joscha Hekele, Matthias Linke, Thomas Keller, Jesil Jose, Marvin Hille, Eckart Hasselbrink, Sebastian Schlücker, Peter Kratzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 044707 (2021)
https://doi.org/10.1063/5.0053493
Published: July 2021
View article titled, A fresh look at the structure of aromatic thiols on Au surfaces from theory and experiment
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Includes: Supplementary data
Journal Articles

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Alexander Platonenko, Fabio Colasuonno, Francesco Silvio Gentile, Fabien Pascale, Roberto Dovesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174707 (2021)
https://doi.org/10.1063/5.0044106
Published: May 2021
View article titled, Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra
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Includes: Supplementary data
Journal Articles

High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials

Prakriti Kayastha, Raghunathan Ramakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 061102 (2021)
https://doi.org/10.1063/5.0041717
Published: February 2021
View article titled, High-throughput design of Peierls and charge density wave phases in Q1D organometallic materials
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Includes: Supplementary data
Journal Articles

A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations

Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky, Andrew C. Simmonett, Edina Rosta, Yihan Shao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 024115 (2021)
https://doi.org/10.1063/5.0038120
Published: January 2021
View article titled, A simplified charge projection scheme for long-range electrostatics in <em>ab initio</em> QM/MM calculations
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Journal Articles

Electric field effect on 31P NMR magnetic shielding

Ilya G. Shenderovich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 184501 (2020)
https://doi.org/10.1063/5.0031167
Published: November 2020
View article titled, Electric field effect on <sup>31</sup>P NMR magnetic shielding
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Includes: Supplementary data
Journal Articles

The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

Francesco Silvio Gentile, Alessandro Difalco, Fabien Pascale, Simone Salustro, William Mackrodt, Roberto Dovesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 054502 (2020)
https://doi.org/10.1063/1.5139564
Published: February 2020
View article titled, The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation
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Journal Articles

Photoelectron spectroscopy of para-benzoquinone cluster anions

Golda Mensa-Bonsu, Mark R. Wilson, David J. Tozer, Jan R. R. Verlet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 204302 (2019)
https://doi.org/10.1063/1.5132391
Published: November 2019
View article titled, Photoelectron spectroscopy of <em>para</em>-benzoquinone cluster anions
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Journal Articles

Orientation-specific switching of inelastic electron tunneling in an oxygen–pyridine complex adsorbed onto an Ag(110) surface

Sanghoon Jang, Taeho Shin, Hafiz Ghulam Abbas, Jae R. Hahn, Hong Seok Kang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 114703 (2019)
https://doi.org/10.1063/1.5110545
Published: September 2019
View article titled, Orientation-specific switching of inelastic electron tunneling in an oxygen–pyridine complex adsorbed onto an Ag(110) surface
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Includes: Supplementary data
Journal Articles

Correcting long-range electrostatics in DFTB

Rafał Podeszwa, Wojciech Jankiewicz, Magdalena Krzuś, Henryk A. Witek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 234110 (2019)
https://doi.org/10.1063/1.5099694
Published: June 2019
View article titled, Correcting long-range electrostatics in DFTB
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Includes: Supplementary data
Journal Articles

Automatic basis-set adaptation in projection-based embedding

Moritz Bensberg, Johannes Neugebauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 184104 (2019)
https://doi.org/10.1063/1.5084550
Published: May 2019
View article titled, Automatic basis-set adaptation in projection-based embedding
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Includes: Supplementary data
Journal Articles

Dynamics of an excess hole in the 1-methyl-1-butyl-pyrrolidinium dicyanamide ionic-liquid

Fei Wu, Changhui Xu, Claudio J. Margulis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 193831 (2018)
https://doi.org/10.1063/1.5009940
Published: February 2018
View article titled, Dynamics of an excess hole in the 1-methyl-1-butyl-pyrrolidinium dicyanamide ionic-liquid
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Journal Articles

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations

Jingheng Wu, Lin Shen, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 161732 (2017)
https://doi.org/10.1063/1.5006882
Published: October 2017
View article titled, Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations
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Includes: Supplementary data
Journal Articles

Extension of the D3 dispersion coefficient model

Eike Caldeweyher, Christoph Bannwarth, Stefan Grimme
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 034112 (2017)
https://doi.org/10.1063/1.4993215
Published: July 2017
View article titled, Extension of the D3 dispersion coefficient model
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Includes: Supplementary data
Journal Articles

Point charge embedding for ONIOM excited states calculations

Alessandro Biancardi, Jeremy Barnes, Marco Caricato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 224109 (2016)
https://doi.org/10.1063/1.4972000
Published: December 2016
View article titled, Point charge embedding for ONIOM excited states calculations
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Includes: Supplementary data
Journal Articles

Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

Tobias Zentel, Oliver Kühn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 234504 (2016)
https://doi.org/10.1063/1.4972006
Published: December 2016
View article titled, Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations
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Journal Articles

Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study

Kohei Shimamura, Tomoya Hakamata, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 224503 (2016)
https://doi.org/10.1063/1.4971791
Published: December 2016
View article titled, Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An <em>ab initio</em> molecular dynamics study
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Includes: Supplementary data