Sotiris S Xantheas (S S Xantheas, Sotiris Xantheas)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 53

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Iowa State University (PHD)

This page only lists publications with an associated author ORCID identifier.

Education History

Iowa State University

United States

PHD :: Chemisty

Publications

Yuika Okura, Garrett D Santis, Keisuke Hirata, Vasilios S Melissas, Shun-Ichi Ishiuchi, Masaaki Fujii, Sotiris S Xantheas
Switching of Protonation Sites in Hydrated Nicotine via a Grotthuss Mechanism. Journal of the American Chemical Society (2024)
Yuika Okura, Garrett D Santis, Keisuke Hirata, Sotiris S Xantheas, Masaaki Fujii, Shun-Ichi Ishiuchi
The Gas Phase Protonation Sites of Six Naturally Occurring Nicotinoids. The journal of physical chemistry letters (2024)
Garrett D Santis, Yuika Okura, Keisuke Hirata, Shun-Ichi Ishiuchi, Masaaki Fujii, Sotiris S Xantheas
Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain. The journal of physical chemistry. B 128 (19) (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Yuika Okura, Garrett D Santis, Keisuke Hirata, Sotiris S Xantheas, Masaaki Fujii, Shun-Ichi Ishiuchi
The Gas Phase Protonation Sites of Six Naturally Occurring Nicotinoids. The journal of physical chemistry letters (2024)
Andor Menczer, Maarten van Damme, Alan Rask, Lee Huntington, Jeff R Hammond, Sotiris S Xantheas, Martin Ganahl, Örs Legeza
Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node. Journal of chemical theory and computation (2024)
Yuika Okura, Garrett D Santis, Keisuke Hirata, Sotiris S Xantheas, Masaaki Fujii, Shun-Ichi Ishiuchi
The Gas Phase Protonation Sites of Six Naturally Occurring Nicotinoids. The journal of physical chemistry letters 15 (27) (2024)
Garrett D Santis, Yuika Okura, Keisuke Hirata, Shun-Ichi Ishiuchi, Masaaki Fujii, Sotiris S Xantheas
Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain. The journal of physical chemistry. B 128 (19) (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Yuika Okura, Garrett D Santis, Keisuke Hirata, Vasilios S Melissas, Shun-Ichi Ishiuchi, Masaaki Fujii, Sotiris S Xantheas
Switching of Protonation Sites in Hydrated Nicotine via a Grotthuss Mechanism. Journal of the American Chemical Society 146 (5) (2024)
Garrett D Santis, Yuika Okura, Keisuke Hirata, Shun-Ichi Ishiuchi, Masaaki Fujii, Sotiris S Xantheas
Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain. The journal of physical chemistry. B (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Kristina M Herman, Edoardo Apra, Sotiris S Xantheas
A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods. Physical chemistry chemical physics : PCCP (2023)
Kristina M Herman, Edoardo Apra, Sotiris S Xantheas
A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods. Physical chemistry chemical physics : PCCP 25 (6) (2023)
Kristina M Herman, Sotiris S Xantheas
An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2-25. Physical chemistry chemical physics : PCCP (2023)
Thom H Dunning, Mark S Gordon, Sotiris S Xantheas
The nature of the chemical bond. The Journal of chemical physics 158 (13) (2023)
Kristina M Herman, Sotiris S Xantheas
An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2-25. Physical chemistry chemical physics : PCCP 25 (10) (2023)
Jacob M Finney, Tae Hoon Choi, Rachel M Huchmala, Joseph P Heindel, Sotiris S Xantheas, Kenneth D Jordan, Anne B McCoy
Isotope Effects in the Zundel-Eigen Isomerization of H + (H 2 O) 6 . The journal of physical chemistry letters (2023)
Joani Mato, Soohaeng Yoo Willow, Jasper C Werhahn, Sotiris S Xantheas
The Back Door to the Surface Hydrated Electron. The journal of physical chemistry letters (2023)
Kristina M Herman, Sotiris S Xantheas
A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases. The journal of physical chemistry letters (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
So Hirata, Yasuteru Shigeta, Sotiris S Xantheas, Rodney J Bartlett
Helical Organic and Inorganic Polymers. The journal of physical chemistry. B (2023)
Kristina M Herman, Sotiris S Xantheas
A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases. The journal of physical chemistry letters 14 (4) (2023)
Wenjin Cao, Hui Wen, Sotiris S Xantheas, Xue-Bin Wang
The primary gas phase hydration shell of hydroxide. Science advances 9 (12) (2023)
Kristina M Herman, Anthony J Stone, Sotiris S Xantheas
Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model. Journal of chemical theory and computation (2023)
Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Garrett D Santis, Sotiris S Xantheas, Shun-Ichi Ishiuchi, Masaaki Fujii
Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor. Physical chemistry chemical physics : PCCP 24 (10) (2022)
Saad Qadeer, Garrett D Santis, Panos Stinis, Sotiris S Xantheas
Vibrational levels of a generalized Morse potential. The Journal of chemical physics 157 (14) (2022)
Carlos Mejuto-Zaera, Demeter Tzeli, David B Williams-Young, Norman M Tubman, Mikuláš Matoušek, Jiri Brabec, Libor Veis, Sotiris S Xantheas, Wibe A de Jong
The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. Journal of chemical theory and computation 18 (2) (2022)
Kristina M Herman, Anthony J Stone, Sotiris S Xantheas
Publisher's Note: "A classical model for three-body interactions in aqueous ionic systems" [J. Chem. Phys. 157, 024101 (2022)]. The Journal of chemical physics 157 (12) (2022)
Garrett D Santis, Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Shun-Ichi Ishiuchi, Sotiris S Xantheas, Masaaki Fujii
Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine's Native Structure in the Acetylcholine Binding Protein. Journal of the American Chemical Society 144 (37) (2022)
Demeter Tzeli, Simone Raugei, Sotiris S Xantheas
Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3. Journal of chemical theory and computation 17 (10) (2021)
Wenjin Cao, Sotiris S Xantheas, Xue-Bin Wang
Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH-(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction. The journal of physical chemistry. A 125 (10) (2021)
Jin-Feng Liu, Jinrong Yang, Xiao Cheng Zeng, Sotiris S Xantheas, Kiyoshi Yagi, Xiao He
Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21. Nature communications 12 (1) (2021)
Joseph P Heindel, Kristina M Herman, Edoardo Apra, Sotiris S Xantheas
Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages. The journal of physical chemistry letters 12 (31) (2021)
Joseph P Heindel, Sotiris S Xantheas
Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD). Journal of chemical theory and computation (2021)
Joseph P Heindel, Sotiris S Xantheas
The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion-Water Interactions. Journal of chemical theory and computation 17 (4) (2021)
Joseph P Heindel, Sotiris S Xantheas
The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions. Journal of chemical theory and computation 16 (11) (2020)
Jack Simons, Mark Johnson, Knut Asmis, Anne B McCoy, Steven Daly, Roland Wester, Anouk M Rijs, Peter Sarre, Marie-Pierre Gaigeot, Richard Mabbs, Kenneth D Jordan, Caroline Dessent, Daniel Neumark, Chin-Wen Chou, Benny Gerber, Otto Dopfer, Jos Oomens, Anna Krylov, Stephan Schlemmer, Stefan Willitsch, Jan Verlet, Robert Wild, Michael Gatchell, Mark Stockett, Jana Roithová, Martin K Beyer, Sotiris S Xantheas, Jemma Gibbard, Petr Dohnal
Pushing resolution in frequency and time: general discussion. Faraday discussions 217 (0) (2020)
Musahid Ahmed, Knut Asmis, Ivan Avdonin, Martin K Beyer, Evan Bieske, Sana Bougueroua, Chin-Wen Chou, Steven Daly, Otto Dopfer, Lilian Ellis-Gibbings, Valerie Gabelica, Marie-Pierre Gaigeot, Michael Gatchell, Benny Gerber, Christopher Johnson, Mark Johnson, Kenneth D Jordan, Anna Krylov, Martin Mayer, Laura McCaslin, Anne B McCoy, Daniel M Neumark, Milan Ončák, Jos Oomens, Anouk M Rijs, Thomas Rizzo, Jana Roithová, Peter Sarre, Stephan Schlemmer, Jack Simons, Mark Stockett, Adam Trevitt, Jan Verlet, Xue-Bin Wang, Roland Wester, Stefan Willitsch, Sotiris S Xantheas
Controlling internal degrees: general discussion. Faraday discussions 217 (0) (2020)
Musahid Ahmed, Steven Daly, Caroline Dessent, Otto Dopfer, Valerie Gabelica, Marie-Pierre Gaigeot, Michael Gatchell, Benny Gerber, Jemma Gibbard, Christopher Johnson, Mark Johnson, Kenneth D Jordan, Anna Krylov, Kevin Lovelock, Martin Mayer, Laura McCaslin, Anne B McCoy, Daniel Neumark, Steen Brøndsted Nielsen, Jos Oomens, Anouk M Rijs, Thomas Rizzo, Jana Roithová, Jack Simons, Mark Stockett, Adam Trevitt, Jan Verlet, Xue-Bin Wang, Roland Wester, Sotiris S Xantheas
Going large(r): general discussion. Faraday discussions 217 (0) (2020)
Nan Yang, Thien Khuu, Sayoni Mitra, Chinh H Duong, Mark A Johnson, Ryan J DiRisio, Anne B McCoy, Evangelos Miliordos, Sotiris S Xantheas
Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters. The journal of physical chemistry. A 124 (50) (2020)
Shun-Ichi Ishiuchi, Hiromichi Wako, Sotiris S Xantheas, Masaaki Fujii
Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level. Faraday discussions 217 (0) (2020)
Nan Yang, Sean C Edington, Tae Hoon Choi, Elva V Henderson, Joseph P Heindel, Sotiris S Xantheas, Kenneth D Jordan, Mark A Johnson
Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage. Proceedings of the National Academy of Sciences of the United States of America 117 (42) (2020)
Avijit Rakshit, Pradipta Bandyopadhyay, Joseph P Heindel, Sotiris S Xantheas
Atlas of putative minima and low-lying energy networks of water clusters n = 3-25. The Journal of chemical physics 151 (21) (2019)
Martin Mayer, Valentin van Lessen, Markus Rohdenburg, Gao-Lei Hou, Zheng Yang, Rüdiger M Exner, Edoardo Apra, Vladimir A Azov, Simon Grabowsky, Sotiris S Xantheas, Knut R Asmis, Xue-Bin Wang, Carsten Jenne, Jonas Warneke
Rational design of an argon-binding superelectrophilic anion. Proceedings of the National Academy of Sciences of the United States of America 116 (17) (2019)
Mark A Boyer, Ondrej Marsalek, Joseph P Heindel, Thomas E Markland, Anne B McCoy, Sotiris S Xantheas
Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds. The journal of physical chemistry letters 10 (5) (2019)
Gao-Lei Hou, Niranjan Govind, Sotiris S Xantheas, Xue-Bin Wang
Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise's Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-). The journal of physical chemistry. A 122 (5) (2018)
Gaoxiang Liu, Evangelos Miliordos, Sandra M Ciborowski, Martin Tschurl, Ulrich Boesl, Ulrich Heiz, Xinxing Zhang, Sotiris S Xantheas, Kit Bowen
Communication: Water activation and splitting by single metal-atom anions. The Journal of chemical physics 149 (22) (2018)
T B Ward, E Miliordos, P D Carnegie, Sotiris S Xantheas, Michael A Duncan
Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters. The Journal of chemical physics 146 (22) (2018)
Joseph P Heindel, Qi Yu, Joel M Bowman, Sotiris S Xantheas
Benchmark Electronic Structure Calculations for H3O+(H2O) n, n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction. Journal of chemical theory and computation 14 (9) (2018)
Peter Hamm, George S Fanourgakis, Sotiris S Xantheas
A surprisingly simple correlation between the classical and quantum structural networks in liquid water. The Journal of chemical physics 147 (6) (2018)
Jonas Warneke, Gao-Lei Hou, Edoardo Apra, Carsten Jenne, Zheng Yang, Zhengbo Qin, Karol Kowalski, Xue-Bin Wang, Sotiris S Xantheas
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study. Journal of the American Chemical Society 139 (41) (2017)

Sotiris S Xantheas.css-eqlu8i{font-size:small;padding-left:4px;} (S S Xantheas, Sotiris Xantheas)

Publication Activity (10 Years)

Top Topics

Top Venues

Sotiris S Xantheas (S S Xantheas, Sotiris Xantheas)