1-20 of 295
Stoichiometry
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Δ-model correction of foundation model based on the model’s own understanding

FeaturedAvailable to Purchase
Mads-Peter Verner Christiansen, Bjørk Hammer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184701 (2025)
https://doi.org/10.1063/5.0268264
Published: May 2025
View articletitled, Δ-model correction of foundation model based on the model’s own understanding
Open the PDF for Δ-model correction of foundation model based on the model’s own understanding in another window
Journal Articles

Activation of d orbitals under pressure and stability of alkali metal iodides

Available to Purchase
Yanlei Geng, Jianfu Li, Zhaobin Zhang, Yang Lv, Yong Liu, Jianan Yuan, Jiani Lin, Xiaoli Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174707 (2025)
https://doi.org/10.1063/5.0256178
Published: May 2025
View articletitled, Activation of d orbitals under pressure and stability of alkali metal iodides
Open the PDF for Activation of d orbitals under pressure and stability of alkali metal iodides in another window
Journal Articles

Considerable spin asymmetry of deep valence states induced by partial neutralization of charged SrTiO3(011) surfaces

Open Access
Larisa E. Borcan, Alexandru-Cristi Iancu, Dana G. Popescu, Cristian M. Teodorescu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054707 (2025)
https://doi.org/10.1063/5.0243885
Published: February 2025
View articletitled, Considerable spin asymmetry of deep valence states induced by partial neutralization of charged SrTiO3(011) surfaces
Open the PDF for Considerable spin asymmetry of deep valence states induced by partial neutralization of charged SrTiO3(011) surfaces in another window
Journal Articles

Enhanced decoupling of conductivity relaxation from structural relaxation in non-stoichiometric protic ionic liquids involving triflic acid and 2-aminoethyl hydrogen sulfate

Available to Purchase
Jinhai You, Jessica Mangialetto, Bing-Yu Li, Xu Jia, Runhong Wei, Li Niu, Wim De Borggraeve, Michael Wübbenhorst
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204503 (2024)
https://doi.org/10.1063/5.0226004
Published: November 2024
View articletitled, Enhanced decoupling of conductivity relaxation from structural relaxation in non-stoichiometric protic ionic liquids involving triflic acid and 2-aminoethyl hydrogen sulfate
Open the PDF for Enhanced decoupling of conductivity relaxation from structural relaxation in non-stoichiometric protic ionic liquids involving triflic acid and 2-aminoethyl hydrogen sulfate in another window
Journal Articles

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Open Access
Riccardo Farris, Konstantin M. Neyman, Albert Bruix
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134114 (2024)
https://doi.org/10.1063/5.0214377
Published: October 2024
View articletitled, Determining the chemical ordering in nanoalloys by considering atomic coordination types
Open the PDF for Determining the chemical ordering in nanoalloys by considering atomic coordination types in another window
Journal Articles

Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations

Available to Purchase
Tianshi Che, Yang Zhou, Xiaoying Han, Habib N. Najm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084107 (2024)
https://doi.org/10.1063/5.0218471
Published: August 2024
View articletitled, Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations
Open the PDF for Adaptive tau-leaping methods for microscopic-lattice kinetic Monte Carlo simulations in another window
Journal Articles

Surface chlorination of IrO2(110) by HCl

Available to Purchase
Connor Pope, Jungwon Yun, Rishikishore Reddy, Jovenal Jamir, Dongjoon Kim, Minkyu Kim, Aravind Asthagiri, Jason F. Weaver
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064704 (2024)
https://doi.org/10.1063/5.0224164
Published: August 2024
View articletitled, Surface chlorination of IrO2(110) by HCl
Open the PDF for Surface chlorination of IrO2(110) by HCl in another window
Journal Articles

Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions

Available to Purchase
Pan Zhang, Yuelong Ding, Wenwen Cui, Jian Hao, Jingming Shi, Yinwei Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014501 (2024)
https://doi.org/10.1063/5.0218769
Published: July 2024
View articletitled, Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions
Open the PDF for Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions in another window
Journal Articles

Atomistic insights into the reentrant phase-transitions in polyuracil and polylysine mixtures

Available to Purchase
Vysakh Ramachandran, Davit A Potoyan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 015101 (2024)
https://doi.org/10.1063/5.0206190
Published: July 2024
View articletitled, Atomistic insights into the reentrant phase-transitions in polyuracil and polylysine mixtures
Open the PDF for Atomistic insights into the reentrant phase-transitions in polyuracil and polylysine mixtures in another window
Journal Articles

First-principles thermodynamic investigation on the α phases in TiO and TiNb binary system

Open Access
Ning Zhang, Alessandro Mottura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194709 (2024)
https://doi.org/10.1063/5.0203644
Published: May 2024
View articletitled, First-principles thermodynamic investigation on the α phases in TiO and TiNb binary system
Open the PDF for First-principles thermodynamic investigation on the α phases in TiO and TiNb binary system in another window
Journal Articles

The propagation behavior of reaction wave for Ni/Al clad particle composites under shock loading

Available to Purchase
Yifan Xie, Jian-Li Shao, Pengwan Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164708 (2024)
https://doi.org/10.1063/5.0202099
Published: April 2024
View articletitled, The propagation behavior of reaction wave for Ni/Al clad particle composites under shock loading
Open the PDF for The propagation behavior of reaction wave for Ni/Al clad particle composites under shock loading in another window
Journal Articles

Kinetics of dissociative congruent evaporation based on the transition state theory

Open Access
Shiori Inada, Tetsuya Hama, Shogo Tachibana
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154710 (2024)
https://doi.org/10.1063/5.0192557
Published: April 2024
View articletitled, Kinetics of dissociative congruent evaporation based on the transition state theory
Open the PDF for Kinetics of dissociative congruent evaporation based on the transition state theory in another window
Journal Articles

Interfacial chemical reactivity enhancement

Editor’s PickAvailable to Purchase
Dor Ben-Amotz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084704 (2024)
https://doi.org/10.1063/5.0186945
Published: February 2024
View articletitled, Interfacial chemical reactivity enhancement
Open the PDF for Interfacial chemical reactivity enhancement in another window
Includes: Supplementary data
Journal Articles

Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials

Open Access
Andrij Vasylenko, Benjamin M. Asher, Christopher M. Collins, Michael W. Gaultois, George R. Darling, Matthew S. Dyer, Matthew J. Rosseinsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054110 (2024)
https://doi.org/10.1063/5.0180818
Published: February 2024
View articletitled, Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials
Open the PDF for Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials in another window
Includes: Supplementary data
Journal Articles

New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures

Available to Purchase
Zhixiu Wang, Wencai Yi, Yiqing Cao, Maosheng Miao, Jingyao Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194703 (2023)
https://doi.org/10.1063/5.0169692
Published: November 2023
View articletitled, New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures
Open the PDF for New oxide structures clearing up the origin of two-dimensional electron gas in AlGaN/GaN heterostructures in another window
Includes: Supplementary data
Journal Articles

Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites

Open Access
Konrad Ritter, Galina Gurieva, Stefanie Eckner, René Schwiddessen, Francesco d’Acapito, Edmund Welter, Susan Schorr, Claudia S. Schnohr
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154705 (2023)
https://doi.org/10.1063/5.0169755
Published: October 2023
View articletitled, Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites
Open the PDF for Atomic scale structure and bond stretching force constants in stoichiometric and off-stoichiometric kesterites in another window
Journal Articles

Estimating the nonideality of eutectic systems containing thermally unstable substances

Open Access
Ahmad Alhadid, Christian Jandl, Sahar Nasrallah, Silva M. Kronawitter, Liudmila Mokrushina, Gregor Kieslich, Mirjana Minceva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094503 (2023)
https://doi.org/10.1063/5.0158985
Published: September 2023
View articletitled, Estimating the nonideality of eutectic systems containing thermally unstable substances
Open the PDF for Estimating the nonideality of eutectic systems containing thermally unstable substances in another window
Includes: Supplementary data
Journal Articles

Superconductivity determined by the S–H framework in CH4-inserted S–H framework hydrides under high pressures

Available to Purchase
Shunwei Yao, Wenjing Hu, Ben Wang, Lin Peng, Tingting Shi, Xiaolin Liu, Jing Chen, Jia Lin, Dao-Xin Yao, Xianfeng Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044714 (2023)
https://doi.org/10.1063/5.0158303
Published: July 2023
View articletitled, Superconductivity determined by the S–H framework in CH4-inserted S–H framework hydrides under high pressures
Open the PDF for Superconductivity determined by the S–H framework in CH4-inserted S–H framework hydrides under high pressures in another window
Includes: Supplementary data
Journal Articles

Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains

Available to Purchase
Mie Andersen, Andreas Møller Slavensky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044711 (2023)
https://doi.org/10.1063/5.0156311
Published: July 2023
View articletitled, Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains
Open the PDF for Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains in another window
Includes: Supplementary data
Journal Articles

Polymer complexation: Partially ionizable asymmetric polyelectrolytes

Available to Purchase
Souradeep Ghosh, Soumik Mitra, Arindam Kundagrami
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204903 (2023)
https://doi.org/10.1063/5.0147323
Published: May 2023
View articletitled, Polymer complexation: Partially ionizable asymmetric polyelectrolytes
Open the PDF for Polymer complexation: Partially ionizable asymmetric polyelectrolytes in another window