First-Principles Framework to Compute Sum-Frequency Generation Vibrational Spectra of Semiconductors and Insulators

Theoretical Studies of Structures and Vibrational Sum Frequency Generation Spectra at Aqueous Interfaces

(2014) Tatsuya Ishiyama et al.   CHEMICAL REVIEWS

Liquid flow along a solid surface reversibly alters interfacial chemistry

(2014) D. Lis et al.   SCIENCE

The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy

(2014) J.-J. Velasco-Velez et al.   SCIENCE

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

(2013) Quan Wan et al.   Journal of Chemical Theory and Computation

Hydrogen Bonding in the Prism Face of Ice Ih via Sum Frequency Vibrational Spectroscopy

(2013) Patrick J. Bisson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correction to “Basic Theory of Surface Sum-Frequency Generation”

(2013) Y. R. Shen   Journal of Physical Chemistry C

Theory of Quadrupole Contributions from Interface and Bulk in Second-Order Optical Processes

(2012) Kazuya Shiratori et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Mechanisms of Sum Frequency Generation from Liquid Benzene: Symmetry Breaking at Interface and Bulk Contribution

(2012) Tatsuya Kawaguchi et al.   Journal of Physical Chemistry C

Basic Theory of Surface Sum-Frequency Generation

(2012) Y. R. Shen   Journal of Physical Chemistry C

Origin of Vibrational Spectroscopic Response at Ice Surface

(2012) Tatsuya Ishiyama et al.   Journal of Physical Chemistry Letters

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations

(2012) Marialore Sulpizi et al.   Journal of Physical Chemistry Letters

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Ambiguities in surface nonlinear spectroscopy calculations

(2011) Steven J. Byrnes et al.   CHEMICAL PHYSICS LETTERS

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Architecture of Qbox: A scalable first-principles molecular dynamics code

(2010) F. Gygi   IBM JOURNAL OF RESEARCH AND DEVELOPMENT

Multiplexed polarization spectroscopy: Measuring surface hyperpolarizability orientation

(2010) Mary Jane Shultz et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Bonding in the Hexagonal Ice Surface

(2010) Irene Li Barnett et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principle Analysis of the IR Stretching Band of Liquid Water

(2010) Cui Zhang et al.   Journal of Physical Chemistry Letters

Surface energy and surface proton order of the ice Ih basal and prism surfaces

(2010) Ding Pan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water

(2009) H. J. Bakker et al.   CHEMICAL REVIEWS

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

(2008) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Optical constants of ice from the ultraviolet to the microwave: A revised compilation

(2008) Stephen G. Warren et al.   JOURNAL OF GEOPHYSICAL RESEARCH

Comment on “Vibrational Response of Hydrogen-Bonded Interfacial Water is Dominated by Intramolecular Coupling”

(2008) C. S. Tian et al.   PHYSICAL REVIEW LETTERS

Sovagoet al.Reply:

(2008) M. Sovago et al.   PHYSICAL REVIEW LETTERS

Vibrational Response of Hydrogen-Bonded Interfacial Water is Dominated by Intramolecular Coupling

(2008) Maria Sovago et al.   PHYSICAL REVIEW LETTERS

Surface Energy and Surface Proton Order of IceIh

(2008) Ding Pan et al.   PHYSICAL REVIEW LETTERS

Proton order in the ice crystal surface

(2008) V. Buch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA