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Journal Articles

Novel pseudomomentum-translational sum rule for the molecular Berry curvature

Dominik Steinmetz, Ansgar Pausch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154109 (2025)
https://doi.org/10.1063/5.0261461
Published: April 2025
View articletitled, Novel pseudomomentum-translational sum rule for the molecular Berry curvature
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Journal Articles

Orbital entanglement and the double d-shell effect in binary transition metal molecules

Julianne S. Lampert, Timothy J. Krogmeier, Anthony W. Schlimgen, Kade Head-Marsden
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174103 (2024)
https://doi.org/10.1063/5.0232316
Published: November 2024
View articletitled, Orbital entanglement and the double d-shell effect in binary transition metal molecules
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Journal Articles

Water orientation on platinum surfaces controlled by step sites

Editor’s Pick
Naoki Nagatsuka, Takumi Otsuki, Shota Kamibashira, Takanori Koitaya, Kazuya Watanabe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094705 (2024)
https://doi.org/10.1063/5.0221288
Published: September 2024
View articletitled, Water orientation on platinum surfaces controlled by step sites
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Journal Articles

Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction

Kun Yuan, Qingqing Yao, Yanzhi Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034305 (2024)
https://doi.org/10.1063/5.0214995
Published: July 2024
View articletitled, Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction
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Journal Articles

A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 235101 (2024)
https://doi.org/10.1063/5.0210949
Published: June 2024
View articletitled, A polarizable valence electron density based force field for high-energy interactions between atoms and molecules
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Journal Articles

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework

Sheng Bi, Christian Carbogno, Igor Ying Zhang, Matthias Scheffler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034106 (2024)
https://doi.org/10.1063/5.0178075
Published: January 2024
View articletitled, Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
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Includes: Supplementary data
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 articletitled, 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 articletitled, Environmental considerations in ab initio calculations of electronic states of PtCl4−2 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 articletitled, Organic photoredox catalysts for CO2 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 articletitled, 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 articletitled, 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 articletitled, 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 articletitled, 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 articletitled, A simplified charge projection scheme for long-range electrostatics in ab initio 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 articletitled, Electric field effect on 31P 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 articletitled, 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 articletitled, Photoelectron spectroscopy of para-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 articletitled, 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 articletitled, 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 articletitled, Automatic basis-set adaptation in projection-based embedding
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Includes: Supplementary data