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Journal Articles

Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers

I. N. Senchikhin, P. V. Konarev, V. V. Volkov, A. L. Trigub, E. S. Zhavoronok

J. Chem. Phys. 162, 094307 (2025)

https://doi.org/10.1063/5.0253409

Published: March 2025

View articletitled, Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers

Journal Articles

Electronic structure simulations in the cloud computing environment

J. Chem. Phys. 161, 150902 (2024)

https://doi.org/10.1063/5.0226437

Published: October 2024

View articletitled, Electronic structure simulations in the cloud computing environment

Journal Articles

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

Konrad Ritter, Galina Gurieva, Stefanie Eckner, René Schwiddessen, Francesco d’Acapito, Edmund Welter, Susan Schorr, Claudia S. Schnohr

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

Journal Articles

BAMline—A real-life sample materials research beamline

Ana Guilherme Buzanich, Martin Radtke, Kirill V. Yusenko, Tomasz M. Stawski, Anicó Kulow, Cafer Tufan Cakir, Bettina Röder, Christoph Naese, Ralf Britzke, Michael Sintschuk, Franziska Emmerling

J. Chem. Phys. 158, 244202 (2023)

https://doi.org/10.1063/5.0157194

Published: June 2023

View articletitled, BAMline—A real-life sample materials research beamline

Journal Articles

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

Marija R. Zoric, Thomas Chan, Charles B. Musgrave, III, William A. Goddard, III, Clifford P. Kubiak, Amy A. Cordones

J. Chem. Phys. 158, 074703 (2023)

https://doi.org/10.1063/5.0129724

Published: February 2023

View articletitled, In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

Includes: Supplementary data

Journal Articles

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Gema Raposo-Hernández, Enrique Sánchez Marcos, Rafael R. Pappalardo, José M. Martínez

J. Chem. Phys. 158, 064110 (2023)

https://doi.org/10.1063/5.0135944

Published: February 2023

View articletitled, Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Includes: Supplementary data

Journal Articles

Anomalous Cu phase observed at HIP bonded Fe–Cu interface

Hitoshi Abe, Masahiro Onoi, Atsuro Kimura

J. Chem. Phys. 157, 234707 (2022)

https://doi.org/10.1063/5.0133001

Published: December 2022

View articletitled, Anomalous Cu phase observed at HIP bonded Fe–Cu interface

Includes: Supplementary data

Journal Articles

In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Tongxin Han, Yuanyuan Li, Yueqiang Cao, Ilkeun Lee, Xinggui Zhou, Anatoly I. Frenkel, Francisco Zaera

J. Chem. Phys. 157, 234706 (2022)

https://doi.org/10.1063/5.0130431

Published: December 2022

View articletitled, In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Includes: Supplementary data

Journal Articles

Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network

C. D. Rankine, T. J. Penfold

J. Chem. Phys. 156, 164102 (2022)

https://doi.org/10.1063/5.0087255

Published: April 2022

View articletitled, Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network

Includes: Supplementary data

Journal Articles

Exploring the structure of atom-precise silver–palladium bimetallic clusters prepared via improved single-pot co-reduction synthesis protocol

Kazeem O. Sulaiman, Randy W. Purves, Robert W. J. Scott

J. Chem. Phys. 155, 084301 (2021)

https://doi.org/10.1063/5.0060248

Published: August 2021

View articletitled, Exploring the structure of atom-precise silver–palladium bimetallic clusters prepared via improved single-pot co-reduction synthesis protocol

Includes: Supplementary data

Journal Articles

Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk

Alessandro Caruso, Francesco Paesani

J. Chem. Phys. 155, 064502 (2021)

https://doi.org/10.1063/5.0059445

Published: August 2021

View articletitled, Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk

Includes: Supplementary data

Journal Articles

Thermal stability of crown-motif [Au₉(PPh₃)₈]³⁺ and [MAu₈(PPh₃)₈]²⁺ (M = Pd, Pt) clusters: Effects of gas composition, single-atom doping, and counter anions

Tomoki Matsuyama, Soichi Kikkawa, Yu Fujiki, Mio Tsukada, Hikaru Takaya, Nobuhiro Yasuda, Kiyofumi Nitta, Naoki Nakatani, Yuichi Negishi, Seiji Yamazoe

J. Chem. Phys. 155, 044307 (2021)

https://doi.org/10.1063/5.0059690

Published: July 2021

View articletitled, Thermal stability of crown-motif [Au9(PPh3)8]3+ and [MAu8(PPh3)8]2+ (M = Pd, Pt) clusters: Effects of gas composition, single-atom doping, and counter anions

Includes: Supplementary data

Journal Articles

Highly efficient Co single-atom catalyst for epoxidation of plant oils

Haifeng Qi, Leilei Zhang, Jingyi Yang, Yang Su, Guang Zeng, Aiqin Wang, Tao Zhang

J. Chem. Phys. 154, 131103 (2021)

https://doi.org/10.1063/5.0046166

Published: April 2021

View articletitled, Highly efficient Co single-atom catalyst for epoxidation of plant oils

Includes: Supplementary data

Journal Articles

Mechanism of pressure induced amorphization of SnI₄: A combined x-ray diffraction—x-ray absorption spectroscopy study

Emiliano Fonda, Alain Polian, Toru Shinmei, Tetsuo Irifune, Jean-Paul Itié

J. Chem. Phys. 153, 064501 (2020)

https://doi.org/10.1063/5.0012802

Published: August 2020

View articletitled, Mechanism of pressure induced amorphization of SnI4: A combined x-ray diffraction—x-ray absorption spectroscopy study

Journal Articles

Palladium oxidation leads to methane combustion activity: Effects of particle size and alloying with platinum

Emmett D. Goodman, Angela A. Ye, Aisulu Aitbekova, Oliver Mueller, Andrew R. Riscoe, Temy Nguyen Taylor, Adam S. Hoffman, Alexey Boubnov, Karen C. Bustillo, Maarten Nachtegaal, Simon R. Bare, Matteo Cargnello

J. Chem. Phys. 151, 154703 (2019)

https://doi.org/10.1063/1.5126219

Published: October 2019

View articletitled, Palladium oxidation leads to methane combustion activity: Effects of particle size and alloying with platinum

Includes: Supplementary data

Journal Articles

Response to “Comment on ‘On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii’” [J. Chem. Phys. 150 , 097101 (2019)]

Riccardo Spezia, Valentina Migliorati, Paola D’Angelo

J. Chem. Phys. 150, 097102 (2019)

https://doi.org/10.1063/1.5087193

Published: March 2019

View articletitled, Response to “Comment on ‘On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii’” [J. Chem. Phys. 150 , 097101 (2019)]

Journal Articles

Comment on “On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii” [J. Chem. Phys. 147, 161707 (2017)]

Daniel Lundberg, Ingmar Persson

J. Chem. Phys. 150, 097101 (2019)

https://doi.org/10.1063/1.5047135

Published: March 2019

View articletitled, Comment on “On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii” [J. Chem. Phys. 147, 161707 (2017)]

Journal Articles

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

P. Fornasini, R. Grisenti, M. Dapiaggi, G. Agostini, T. Miyanaga

J. Chem. Phys. 147, 044503 (2017)

https://doi.org/10.1063/1.4995435

Published: July 2017

View articletitled, Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Journal Articles

Solvation structure of the halides from x-ray absorption spectroscopy

Matthew Antalek, Elisabetta Pace, Britt Hedman, Keith O. Hodgson, Giovanni Chillemi, Maurizio Benfatto, Ritimukta Sarangi, Patrick Frank

J. Chem. Phys. 145, 044318 (2016)

https://doi.org/10.1063/1.4959589

Published: July 2016

View articletitled, Solvation structure of the halides from x-ray absorption spectroscopy

Includes: Supplementary data

Journal Articles

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

Soma Chattopadhyay, S. D. Kelly, Tomohiro Shibata, M. Balasubramanian, S. G. Srinivasan, Jincheng Du, Rajarshi Banerjee, Pushan Ayyub

J. Chem. Phys. 144, 064503 (2016)

https://doi.org/10.1063/1.4941334

Published: February 2016

View articletitled, Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

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Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers

Electronic structure simulations in the cloud computing environment

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

BAMline—A real-life sample materials research beamline

In situ x-ray absorption investigations of a heterogenized molecular catalyst and its interaction with a carbon nanotube support

Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics

Anomalous Cu phase observed at HIP bonded Fe–Cu interface

In situ identification of surface sites in Cu–Pt bimetallic catalysts: Gas-induced metal segregation

Accurate, affordable, and generalizable machine learning simulations of transition metal x-ray absorption spectra using the XANESNET deep neural network

Exploring the structure of atom-precise silver–palladium bimetallic clusters prepared via improved single-pot co-reduction synthesis protocol

Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk

Thermal stability of crown-motif [Au₉(PPh₃)₈]³⁺ and [MAu₈(PPh₃)₈]²⁺ (M = Pd, Pt) clusters: Effects of gas composition, single-atom doping, and counter anions

Highly efficient Co single-atom catalyst for epoxidation of plant oils

Mechanism of pressure induced amorphization of SnI₄: A combined x-ray diffraction—x-ray absorption spectroscopy study

Palladium oxidation leads to methane combustion activity: Effects of particle size and alloying with platinum

Response to “Comment on ‘On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii’” [J. Chem. Phys. 150 , 097101 (2019)]

Comment on “On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii” [J. Chem. Phys. 147, 161707 (2017)]

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Solvation structure of the halides from x-ray absorption spectroscopy

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

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