Communication: The effect of dispersion corrections on the melting temperature of liquid water von Yoo, Soohaeng, Xantheas, Sotiris S.

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An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Appl... von Miliordos, Evangelos, Xantheas, Sotiris S

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Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 von Liu, Jinfeng, Yang, Jinrong, Zeng, Xiao Cheng, Xantheas, Sotiris S., Yagi, Kiyoshi, He, Xiao

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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 spe... von Fanourgakis, George S, Xantheas, Sotiris S

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The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth von Miliordos, Evangelos, Xantheas, Sotiris S.

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Spying on the neighbors' pool von Xantheas, Sotiris S.

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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 von Miliordos, Evangelos, Aprà, Edoardo, Xantheas, Sotiris S

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On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer von Miliordos, Evangelos, Xantheas, Sotiris S

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Vibrational levels of a generalized Morse potential von Qadeer, Saad, Santis, Garrett D., Stinis, Panos, Xantheas, Sotiris S.

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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 Clus... von Fournier, Joseph A, Wolke, Conrad T, Johnson, Mark A, Odbadrakh, Tuguldur T, Jordan, Kenneth D, Kathmann, Shawn M, Xantheas, Sotiris S

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The water dimer II: Theoretical investigations von Mukhopadhyay, Anamika, Xantheas, Sotiris S., Saykally, Richard J.

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Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend von Imoto, Sho, Xantheas, Sotiris S, Saito, Shinji

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Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein von Santis, Garrett D., Takeda, Naoya, Hirata, Keisuke, Tsuruta, Kazuya, Ishiuchi, Shun-ichi, Xantheas, Sotiris S., Fujii, Masaaki

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Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds von Boyer, Mark A, Marsalek, Ondrej, Heindel, Joseph P, Markland, Thomas E, McCoy, Anne B, Xantheas, Sotiris S

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A quantitative account of quantum effects in liquid water von Fanourgakis, G. S., Schenter, G. K., Xantheas, S. S.

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Second-order many-body perturbation study of ice Ih von He, Xiao, Sode, Olaseni, Xantheas, Sotiris S, Hirata, So

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The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited von Fanourgakis, George S, Xantheas, Sotiris S

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Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio mono... von Burnham, C. J., Xantheas, S. S.

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Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor von Takeda, Naoya, Hirata, Keisuke, Tsuruta, Kazuya, Santis, Garrett D, Xantheas, Sotiris S, Ishiuchi, Shun-ichi, Fujii, Masaaki

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Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice von Imoto, Sho, Xantheas, Sotiris S, Saito, Shinji

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