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Communication: The effect of dispersion corrections on the melting temperature of liquid water

The Journal of chemical physics, 2011-03, Vol.134 (12), p.121105-121105-4

2011

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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: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17

The Journal of chemical physics, 2015-06, Vol.142 (23), p.234303-234303

2015

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Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

Nature communications, 2021-10, Vol.12 (1), p.6141-6141, Article 6141

2021

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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 spectra of water clusters and liquid water

The Journal of chemical physics, 2008-02, Vol.128 (7), p.074506-074506

2008

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The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth

Angewandte Chemie (International ed.), 2016-01, Vol.55 (3), p.1015-1019

International ed. in English, 2016

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Spying on the neighbors' pool

Science (American Association for the Advancement of Science), 2016-12, Vol.354 (6316), p.1101-1101

Xantheas, Sotiris S.

2016

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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

The Journal of chemical physics, 2013-09, Vol.139 (11), p.114302-114302

2013

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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

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094311-094311

2015

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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 Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-09, Vol.119 (36), p.9425-9440

2015

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The water dimer II: Theoretical investigations

Chemical physics letters, 2018-05, Vol.700, p.163-175

2018

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Vibrational levels of a generalized Morse potential

The Journal of chemical physics, 2022-10, Vol.157 (14), p.144104-144104

2022

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Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend

The journal of physical chemistry. B, 2015-08, Vol.119 (34), p.11068-11078

2015

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Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein

Journal of the American Chemical Society, 2022-09, Vol.144 (37), p.16698-16702

2022

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Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds

The journal of physical chemistry letters, 2019-03, Vol.10 (5), p.918-924

2019

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A quantitative account of quantum effects in liquid water

The Journal of chemical physics, 2006-10, Vol.125 (14), p.141102-141102-4

2006

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Second-order many-body perturbation study of ice Ih

The Journal of chemical physics, 2012-11, Vol.137 (20), p.204505-204505

2012

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The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-03, Vol.110 (11), p.4100-4106

2006

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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 monomer dipole moment surface

The Journal of chemical physics, 2002-03, Vol.116 (12), p.5115-5124

2002

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Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054506-054506

2013

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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

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (1), p.5786-5793

2022

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High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

The journal of physical chemistry letters, 2010-10, Vol.1 (20), p.3122-3127

2010

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The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.687-702

2022

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Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?

The journal of physical chemistry letters, 2016-02, Vol.7 (4), p.680-684

2016

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Cooperativity and hydrogen bonding network in water clusters

Chemical physics, 2000-08, Vol.258 (2), p.225-231

Xantheas, Sotiris S

2000

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Ultrafast dynamics of liquid water: frequency fluctuations of the OH stretch and the HOH bend

The Journal of chemical physics, 2013-07, Vol.139 (4), p.044503-044503

2013

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Communication: The effect of dispersion corrections on the melting temperature of liquid water

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: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

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

The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth

Spying on the neighbors' pool

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

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

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

The water dimer II: Theoretical investigations

Vibrational levels of a generalized Morse potential

Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend

Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein

Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds

A quantitative account of quantum effects in liquid water

Second-order many-body perturbation study of ice Ih

The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited

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 monomer dipole moment surface

Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?

Cooperativity and hydrogen bonding network in water clusters

Ultrafast dynamics of liquid water: frequency fluctuations of the OH stretch and the HOH bend

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