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Journal Articles

Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics

Haojie An, Jinshi Wang, Fengzhou Fang

J. Chem. Phys. 158, 104702 (2023)

https://doi.org/10.1063/5.0137778

Published: March 2023

View article titled, Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics

Journal Articles

Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO⁺ + e⁻ and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies

Maryam Ghiassee, JungSoo Kim, P. B. Armentrout

J. Chem. Phys. 150, 144309 (2019)

https://doi.org/10.1063/1.5091679

Published: April 2019

View article titled, Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO+ + e− and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies

Includes: Supplementary data

Journal Articles

Carbon solubility in liquid silicon: A computational analysis across empirical potentials

Jinping Luo, Abdullah Alateeqi, Lijun Liu, Talid Sinno

J. Chem. Phys. 150, 144503 (2019)

https://doi.org/10.1063/1.5088495

Published: April 2019

View article titled, Carbon solubility in liquid silicon: A computational analysis across empirical potentials

Journal Articles

Bond dissociation energies of TiC, ZrC, HfC, ThC, NbC, and TaC

Andrew Sevy, Daniel J. Matthew, Michael D. Morse

J. Chem. Phys. 149, 044306 (2018)

https://doi.org/10.1063/1.5041422

Published: July 2018

View article titled, Bond dissociation energies of TiC, ZrC, HfC, ThC, NbC, and TaC

Journal Articles

Valence and charge-transfer optical properties for some Si_nC_m (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Jesse J. Lutz, Xiaofeng F. Duan, Duminda S. Ranasinghe, Yifan Jin, Johannes T. Margraf, Ajith Perera, Larry W. Burggraf, Rodney J. Bartlett

J. Chem. Phys. 148, 174309 (2018)

https://doi.org/10.1063/1.5022701

Published: May 2018

View article titled, Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Includes: Supplementary data

Journal Articles

Structure and electronic states of a graphene double vacancy with an embedded Si dopant

Reed Nieman, Adélia J. A. Aquino, Trevor P. Hardcastle, Jani Kotakoski, Toma Susi, Hans Lischka

J. Chem. Phys. 147, 194702 (2017)

https://doi.org/10.1063/1.4999779

Published: November 2017

View article titled, Structure and electronic states of a graphene double vacancy with an embedded Si dopant

Includes: Supplementary data

Journal Articles

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

Taye B. Demissie

J. Chem. Phys. 147, 174301 (2017)

https://doi.org/10.1063/1.4996712

Published: November 2017

View article titled, Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

Includes: Supplementary data

Journal Articles

Native point defects on hydrogen-passivated 4H–SiC (0001) surface and the effects on metal adsorptions

Tingting Wang, Guiwu Liu, Yuanyuan Li, Haigang Hou, Ziwei Xu, Mingsong Wang, Guanjun Qiao

J. Chem. Phys. 147, 024707 (2017)

https://doi.org/10.1063/1.4991847

Published: July 2017

View article titled, Native point defects on hydrogen-passivated 4H–SiC (0001) surface and the effects on metal adsorptions

Includes: Supplementary data

Journal Articles

Influence of growing conditions on the reactivity of Ni supported graphene towards CO

E. Celasco, G. Carraro, M. Smerieri, L. Savio, M. Rocca, L. Vattuone

J. Chem. Phys. 146, 104704 (2017)

https://doi.org/10.1063/1.4978234

Published: March 2017

View article titled, Influence of growing conditions on the reactivity of Ni supported graphene towards CO

Includes: Supplementary data

Journal Articles

Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach

Tobias Sander, Georg Kresse

J. Chem. Phys. 146, 064110 (2017)

https://doi.org/10.1063/1.4975193

Published: February 2017

View article titled, Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach

Journal Articles

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

Peter Pogány, Attila Kovács, Lucas Visscher, Rudy J. M. Konings

J. Chem. Phys. 145, 244310 (2016)

https://doi.org/10.1063/1.4972812

Published: December 2016

View article titled, Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

Includes: Supplementary data

Journal Articles

Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory

P. Bryan Changala, Joshua H. Baraban

J. Chem. Phys. 145, 174106 (2016)

https://doi.org/10.1063/1.4966234

Published: November 2016

View article titled, Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory

Journal Articles

Predictive coupled-cluster isomer orderings for some Si_nC_m (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Jason N. Byrd, Jesse J. Lutz, Yifan Jin, Duminda S. Ranasinghe, John A. Montgomery, Jr., Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, Beverly A. Sanders, Rodney J. Bartlett

J. Chem. Phys. 145, 024312 (2016)

https://doi.org/10.1063/1.4955196

Published: July 2016

View article titled, Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Includes: Supplementary data

Journal Articles

Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction

Jianjun Mao, Shasha Li, Yanxing Zhang, Xingli Chu, Zongxian Yang

J. Chem. Phys. 144, 204703 (2016)

https://doi.org/10.1063/1.4952416

Published: May 2016

View article titled, Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction

Includes: Supplementary data

Journal Articles

Optical-optical double resonance, laser induced fluorescence, and revision of the signs of the spin-spin constants of the boron carbide (BC) free radical

Fumie X. Sunahori, Ramya Nagarajan, Dennis J. Clouthier

J. Chem. Phys. 143, 224308 (2015)

https://doi.org/10.1063/1.4936255

Published: December 2015

View article titled, Optical-optical double resonance, laser induced fluorescence, and revision of the signs of the spin-spin constants of the boron carbide (BC) free radical

Journal Articles

Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional

Jong-Won Song, Kimihiko Hirao

J. Chem. Phys. 143, 024102 (2015)

https://doi.org/10.1063/1.4923264

Published: July 2015

View article titled, Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional

Includes: Supplementary data

Journal Articles

Sub-nanometer glass surface dynamics induced by illumination

Duc Nguyen, Lea Nienhaus, Richard T. Haasch, Joseph Lyding, Martin Gruebele

J. Chem. Phys. 142, 234505 (2015)

https://doi.org/10.1063/1.4922695

Published: June 2015

View article titled, Sub-nanometer glass surface dynamics induced by illumination

Includes: Supplementary data

Journal Articles

DFT study of Fe-Ni core-shell nanoparticles: Stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growth

Zhimin Yang, Qiang Wang, Xiaoye Shan, Wei-qi Li, Guang-hui Chen, Hongjun Zhu

J. Chem. Phys. 142, 074306 (2015)

https://doi.org/10.1063/1.4907897

Published: February 2015

View article titled, DFT study of Fe-Ni core-shell nanoparticles: Stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growth

Includes: Supplementary data

Journal Articles

Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC⁺)

Zhihong Luo, Huang Huang, Yih-Chung Chang, Zheng Zhang, Qing-Zhu Yin, C. Y. Ng

J. Chem. Phys. 141, 144307 (2014)

https://doi.org/10.1063/1.4896988

Published: October 2014

View article titled, Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC+)

Journal Articles

Predicted boron-carbide compounds: A first-principles study

De Yu Wang, Qian Yan, Bing Wang, Yuan Xu Wang, Jueming Yang, Gui Yang

J. Chem. Phys. 140, 224704 (2014)

https://doi.org/10.1063/1.4882071

Published: June 2014

View article titled, Predicted boron-carbide compounds: A first-principles study

Includes: Supplementary data

NARROW

Topics

Study on surface thermal oxidation of silicon carbide irradiated by pulsed laser using reactive molecular dynamics

Evaluation of the exothermicity of the chemi-ionization reaction Nd + O → NdO⁺ + e⁻ and neodymium oxide, carbide, dioxide, and carbonyl cation bond energies

Carbon solubility in liquid silicon: A computational analysis across empirical potentials

Bond dissociation energies of TiC, ZrC, HfC, ThC, NbC, and TaC

Valence and charge-transfer optical properties for some Si_nC_m (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy

Structure and electronic states of a graphene double vacancy with an embedded Si dopant

Relativistic effects on the NMR parameters of Si, Ge, Sn, and Pb alkynyl compounds: Scalar versus spin-orbit effects

Native point defects on hydrogen-passivated 4H–SiC (0001) surface and the effects on metal adsorptions

Influence of growing conditions on the reactivity of Ni supported graphene towards CO

Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory

Predictive coupled-cluster isomer orderings for some Si_nC_m (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction

Optical-optical double resonance, laser induced fluorescence, and revision of the signs of the spin-spin constants of the boron carbide (BC) free radical

Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional

Sub-nanometer glass surface dynamics induced by illumination

DFT study of Fe-Ni core-shell nanoparticles: Stability, catalytic activity, and interaction with carbon atom for single-walled carbon nanotube growth

Rotationally resolved state-to-state photoionization and photoelectron study of titanium carbide and its cation (TiC/TiC⁺)

Predicted boron-carbide compounds: A first-principles study

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