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Journal Articles

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

William C. Mackrodt, Alexander Platonenko, Fabien Pascale, Roberto Dovesi

J. Chem. Phys. 160, 034705 (2024)

https://doi.org/10.1063/5.0178893

Published: January 2024

View article titled, The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

Journal Articles

Competing factors in grain boundary loop shrinkage: Two-dimensional hard sphere colloidal crystals

Ziwei Guo (郭子威), James T. Kindt

J. Chem. Phys. 151, 084505 (2019)

https://doi.org/10.1063/1.5110394

Published: August 2019

View article titled, Competing factors in grain boundary loop shrinkage: Two-dimensional hard sphere colloidal crystals

Includes: Supplementary data

Journal Articles

Atomistic structure learning

Mathias S. Jørgensen, Henrik L. Mortensen, Søren A. Meldgaard, Esben L. Kolsbjerg, Thomas L. Jacobsen, Knud H. Sørensen, Bjørk Hammer

J. Chem. Phys. 151, 054111 (2019)

https://doi.org/10.1063/1.5108871

Published: August 2019

View article titled, Atomistic structure learning

Includes: Supplementary data

Journal Articles

Crystalline clusters in mW water: Stability, growth, and grain boundaries

Fabio Leoni, Rui Shi, Hajime Tanaka, John Russo

J. Chem. Phys. 151, 044505 (2019)

https://doi.org/10.1063/1.5100812

Published: July 2019

View article titled, Crystalline clusters in mW water: Stability, growth, and grain boundaries

Journal Articles

Ti-Ti σ bond at oxygen vacancy inducing the deep defect level in anatase TiO₂ (101) surface

Ya-nan Hao, Tingwei Chen, Xiao Zhang, He Zhou, Yuchen Ma

J. Chem. Phys. 150, 224702 (2019)

https://doi.org/10.1063/1.5108595

Published: June 2019

View article titled, Ti-Ti σ bond at oxygen vacancy inducing the deep defect level in anatase TiO2 (101) surface

Includes: Supplementary data

Journal Articles

Density functional tight binding study of β -Ga₂O₃: Electronic structure, surface energy, and native point defects

Jonghoon Lee, Sabyasachi Ganguli, Ajit K. Roy, Stefan C. Badescu

J. Chem. Phys. 150, 174706 (2019)

https://doi.org/10.1063/1.5088941

Published: May 2019

View article titled, Density functional tight binding study of β -Ga2O3: Electronic structure, surface energy, and native point defects

Includes: Supplementary data

Journal Articles

A simple numerical approach for reconstructing the atomic stresses at grain boundaries from quantum-mechanical calculations

Yue Cui, Huck Beng Chew

J. Chem. Phys. 150, 144702 (2019)

https://doi.org/10.1063/1.5085061

Published: April 2019

View article titled, A simple numerical approach for reconstructing the atomic stresses at grain boundaries from quantum-mechanical calculations

Journal Articles

A preconditioning scheme for minimum energy path finding methods

Stela Makri, Christoph Ortner, James R. Kermode

J. Chem. Phys. 150, 094109 (2019)

https://doi.org/10.1063/1.5064465

Published: March 2019

View article titled, A preconditioning scheme for minimum energy path finding methods

Journal Articles

A first-principles study on magnetic properties of the intrinsic defects in wurtzite ZnO

Q. L. Lin, G. P. Li, N. N. Xu, H. Liu, D. J. E, C. L. Wang

J. Chem. Phys. 150, 094704 (2019)

https://doi.org/10.1063/1.5063953

Published: March 2019

View article titled, A first-principles study on magnetic properties of the intrinsic defects in wurtzite ZnO

Journal Articles

Structural variation of anatase (101) under near infrared irradiations monitored by sum-frequency surface phonon spectroscopy

Xinyi Liu, Tao Zhou, Wei-Tao Liu

J. Chem. Phys. 150, 084701 (2019)

https://doi.org/10.1063/1.5066573

Published: February 2019

View article titled, Structural variation of anatase (101) under near infrared irradiations monitored by sum-frequency surface phonon spectroscopy

Journal Articles

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

Jack Strand, Sergey K. Chulkov, Matthew B. Watkins, Alexander L. Shluger

J. Chem. Phys. 150, 044702 (2019)

https://doi.org/10.1063/1.5078682

Published: January 2019

View article titled, First principles calculations of optical properties for oxygen vacancies in binary metal oxides

Journal Articles

Understanding doped perovskite ferroelectrics with defective dipole model

J. Liu, L. Jin, Z. Jiang, L. Liu, L. Himanen, J. Wei, N. Zhang, D. Wang, C.-L. Jia

J. Chem. Phys. 149, 244122 (2018)

https://doi.org/10.1063/1.5051703

Published: December 2018

View article titled, Understanding doped perovskite ferroelectrics with defective dipole model

Journal Articles

Probing the electric field-induced doping mechanism in YBa₂Cu₃O₇ using computed Cu K-edge x-ray absorption spectra

Roberta Poloni, A. Lorenzo Mariano, David Prendergast, Javier Garcia-Barriocanal

J. Chem. Phys. 149, 234706 (2018)

https://doi.org/10.1063/1.5055283

Published: December 2018

View article titled, Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra

Journal Articles

Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases

Andrew J. Schultz, David A. Kofke

J. Chem. Phys. 149, 204508 (2018)

https://doi.org/10.1063/1.5053714

Published: November 2018

View article titled, Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases

Includes: Supplementary data

Journal Articles

The interplay of structure and dynamics at grain boundaries

Adriaan A. Riet, James A. Van Orman, Daniel J. Lacks

J. Chem. Phys. 149, 194501 (2018)

https://doi.org/10.1063/1.5052188

Published: November 2018

View article titled, The interplay of structure and dynamics at grain boundaries

Journal Articles

Plastic deformation of a permanently bonded network: Stress relaxation by pleats

Saswati Ganguly, Debankur Das, Jürgen Horbach, Peter Sollich, Smarajit Karmakar, Surajit Sengupta

J. Chem. Phys. 149, 184503 (2018)

https://doi.org/10.1063/1.5051312

Published: November 2018

View article titled, Plastic deformation of a permanently bonded network: Stress relaxation by pleats

Journal Articles

Adlayer structure and lattice size effects on catalytic rates predicted from KMC simulations: NO oxidation on Pt(111)

Konstantinos G. Papanikolaou, Matthew T. Darby, Michail Stamatakis

J. Chem. Phys. 149, 184701 (2018)

https://doi.org/10.1063/1.5048787

Published: November 2018

View article titled, Adlayer structure and lattice size effects on catalytic rates predicted from KMC simulations: NO oxidation on Pt(111)

Includes: Supplementary data

Journal Articles

Uniaxial-deformation behavior of ice I_h as described by the TIP4P/Ice and mW water models

Pedro Antonio Santos-Flórez, Carlos J. Ruestes, Maurice de Koning

J. Chem. Phys. 149, 164711 (2018)

https://doi.org/10.1063/1.5048517

Published: October 2018

View article titled, Uniaxial-deformation behavior of ice Ih as described by the TIP4P/Ice and mW water models

Journal Articles

Impact of iodine antisite (I_Pb) defects on the electronic properties of the (110) CH₃NH₃PbI₃ surface

M. F. N. Taufique, Rabi Khanal, Samrat Choudhury, Soumik Banerjee

J. Chem. Phys. 149, 164704 (2018)

https://doi.org/10.1063/1.5044667

Published: October 2018

View article titled, Impact of iodine antisite (IPb) defects on the electronic properties of the (110) CH3NH3PbI3 surface

Journal Articles

Hidden order in amorphous structures: Extraction of nearest neighbor networks of amorphous Nd–Fe alloys with Gabriel graph analyses

Asako Terasawa, Yoshihiro Gohda

J. Chem. Phys. 149, 154502 (2018)

https://doi.org/10.1063/1.5045222

Published: October 2018

View article titled, Hidden order in amorphous structures: Extraction of nearest neighbor networks of amorphous Nd–Fe alloys with Gabriel graph analyses

NARROW

Topics

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

Competing factors in grain boundary loop shrinkage: Two-dimensional hard sphere colloidal crystals

Atomistic structure learning

Crystalline clusters in mW water: Stability, growth, and grain boundaries

Ti-Ti σ bond at oxygen vacancy inducing the deep defect level in anatase TiO₂ (101) surface

Density functional tight binding study of β -Ga₂O₃: Electronic structure, surface energy, and native point defects

A simple numerical approach for reconstructing the atomic stresses at grain boundaries from quantum-mechanical calculations

A preconditioning scheme for minimum energy path finding methods

A first-principles study on magnetic properties of the intrinsic defects in wurtzite ZnO

Structural variation of anatase (101) under near infrared irradiations monitored by sum-frequency surface phonon spectroscopy

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

Understanding doped perovskite ferroelectrics with defective dipole model

Probing the electric field-induced doping mechanism in YBa₂Cu₃O₇ using computed Cu K-edge x-ray absorption spectra

Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases

The interplay of structure and dynamics at grain boundaries

Plastic deformation of a permanently bonded network: Stress relaxation by pleats

Adlayer structure and lattice size effects on catalytic rates predicted from KMC simulations: NO oxidation on Pt(111)

Uniaxial-deformation behavior of ice I_h as described by the TIP4P/Ice and mW water models

Impact of iodine antisite (I_Pb) defects on the electronic properties of the (110) CH₃NH₃PbI₃ surface

Hidden order in amorphous structures: Extraction of nearest neighbor networks of amorphous Nd–Fe alloys with Gabriel graph analyses

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