Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21
Liu, Jinfeng, Yang, Jinrong, Zeng, Xiao Cheng, Xantheas, Sotiris S., Yagi, Kiyoshi, He, Xiao
Published in Nature communications (22.10.2021)
Published in Nature communications (22.10.2021)
Get full text
Journal Article
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
Fanourgakis, George S, Xantheas, Sotiris S
Published in The Journal of chemical physics (21.02.2008)
Published in The Journal of chemical physics (21.02.2008)
Get more information
Journal Article
A quantitative account of quantum effects in liquid water
Fanourgakis, G S, Schenter, G K, Xantheas, S S
Published in The Journal of chemical physics (14.10.2006)
Published in The Journal of chemical physics (14.10.2006)
Get more information
Journal Article
Spying on the neighbors' pool
Xantheas, Sotiris S.
Published in Science (American Association for the Advancement of Science) (02.12.2016)
Published in Science (American Association for the Advancement of Science) (02.12.2016)
Get full text
Journal Article
Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory
Miliordos, Evangelos, Aprà, Edoardo, Xantheas, Sotiris S
Published in The Journal of chemical physics (21.09.2013)
Published in The Journal of chemical physics (21.09.2013)
Get more information
Journal Article
Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O) n=2–28 Clusters
Fournier, Joseph A, Wolke, Conrad T, Johnson, Mark A, Odbadrakh, Tuguldur T, Jordan, Kenneth D, Kathmann, Shawn M, Xantheas, Sotiris S
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2015)
Get full text
Journal Article
Vibrational levels of a generalized Morse potential
Qadeer, Saad, Santis, Garrett D., Stinis, Panos, Xantheas, Sotiris S.
Published in The Journal of chemical physics (14.10.2022)
Published in The Journal of chemical physics (14.10.2022)
Get full text
Journal Article
Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein
Santis, Garrett D., Takeda, Naoya, Hirata, Keisuke, Tsuruta, Kazuya, Ishiuchi, Shun-ichi, Xantheas, Sotiris S., Fujii, Masaaki
Published in Journal of the American Chemical Society (21.09.2022)
Published in Journal of the American Chemical Society (21.09.2022)
Get full text
Journal Article
Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds
Boyer, Mark A, Marsalek, Ondrej, Heindel, Joseph P, Markland, Thomas E, McCoy, Anne B, Xantheas, Sotiris S
Published in The journal of physical chemistry letters (07.03.2019)
Published in The journal of physical chemistry letters (07.03.2019)
Get full text
Journal Article
The water dimer II: Theoretical investigations
Mukhopadhyay, Anamika, Xantheas, Sotiris S., Saykally, Richard J.
Published in Chemical physics letters (16.05.2018)
Published in Chemical physics letters (16.05.2018)
Get full text
Journal Article
Second-order many-body perturbation study of ice Ih
He, Xiao, Sode, Olaseni, Xantheas, Sotiris S, Hirata, So
Published in The Journal of chemical physics (28.11.2012)
Published in The Journal of chemical physics (28.11.2012)
Get more information
Journal Article
Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor
Takeda, Naoya, Hirata, Keisuke, Tsuruta, Kazuya, Santis, Garrett D, Xantheas, Sotiris S, Ishiuchi, Shun-ichi, Fujii, Masaaki
Published in Physical chemistry chemical physics : PCCP (09.03.2022)
Published in Physical chemistry chemical physics : PCCP (09.03.2022)
Get full text
Journal Article
Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice
Imoto, Sho, Xantheas, Sotiris S, Saito, Shinji
Published in The Journal of chemical physics (07.02.2013)
Published in The Journal of chemical physics (07.02.2013)
Get more information
Journal Article