I. W. Kuo

发表

AB INITIO MOLECULAR DYNAMICS SIMULATIONS OF WATER UNDER STATIC AND SHOCK COMPRESSED CONDITIONS

E. Reed, L. Fried, A. Curioni, 2008 .

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Bin Chen, Matthew J. McGrath, J. Ilja Siepmann, 2004 .

The mechanical properties of PCNA: implications for the loading and function of a DNA sliding clamp.

Joshua L Adelman, Thomas F. Miller, Daniel Barsky, 2010, Biophysical journal.

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

I-Feng W. Kuo, C. Mundy, I. W. Kuo, 2004, Science.

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

Joost VandeVondele, Fawzi Mohamed, Matthias Krack, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Understanding the surface potential of water.

G. Schenter, C. Mundy, I. W. Kuo, 2011, The journal of physical chemistry. B.

Dynamic ionization of water under extreme conditions.

L. Fried, C. Mundy, A. Goncharov, 2005, Physical review letters.

Electronic effects on the surface potential at the vapor-liquid interface of water.

C. Mundy, I. W. Kuo, S. Kathmann, 2008, Journal of the American Chemical Society.

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces.

C. Wick, C. Mundy, L. Dang, 2007, Journal of chemical theory and computation.

Bonding in the superionic phase of water.

L. Fried, C. Mundy, N. Goldman, 2005, Physical review letters.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

D. Tobias, C. Mundy, I. W. Kuo, 2014, The journal of physical chemistry. B.

Molecular dynamics simulation of liquid water: hybrid density functionals.

Teodora Todorova, Jürg Hutter, Christopher J Mundy, 2006, The journal of physical chemistry. B.

Migration of positively charged defects in (alpha)-quartz

T. Laino, D. Donadio, I. W. Kuo, 2007 .

HYDROPHOBIC HYDRATION FROM CAR–PARRINELLO SIMULATIONS

J. Hutter, B. Kirchner, C. Mundy, 2004 .

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Michele Parrinello, Matthew J. McGrath, J. Ilja Siepmann, 2004, Comput. Phys. Commun..

First-principles approaches to the structure and reactivity of atmospherically relevant aqueous interfaces.

Christopher J Mundy, C. Mundy, I. W. Kuo, 2006, Chemical reviews.

Hydroxide anion at the air–water interface

I-Feng W. Kuo, Mark E. Tuckerman, Douglas J. Tobias, 2009 .

Thermal fluctuations of the unusually symmetric and stable superoxide tetrahydrate complex: An ab initio molecular dynamics study

D. Tobias, I. W. Kuo, 2002 .

Spectral signatures of the pentagonal water cluster in bacteriorhodopsin.

D. Tobias, D. Marx, G. Mathias, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Simulating fluid-phase equilibria of water from first principles.

Fawzi Mohamed, Matthias Krack, Jürg Hutter, 2006, The journal of physical chemistry. A.

First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water.

J Ilja Siepmann, C. Peters, I. W. Kuo, 2018, The journal of physical chemistry. B.

Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals†

A. Seitsonen, J. Hutter, I. W. Kuo, 2006 .

Electronic effects on the surface potential at the vapor-liquid interface of water.

C. Mundy, I. W. Kuo, S. Kathmann, 2008, Journal of the American Chemical Society.

Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

M. McGrath, C. Mundy, I. W. Kuo, 2005, Journal of chemical theory and computation.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

D. Tobias, C. Mundy, I. W. Kuo, 2014, The journal of physical chemistry. B.

First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105).

L. Fried, M. Manaa, I. W. Kuo, 2014, The Journal of chemical physics.

Spatial correlation of dipole fluctuations in liquid water

M. McGrath, C. Mundy, I. W. Kuo, 2007 .

Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets

M. McGrath, C. Mundy, I. W. Kuo, 2006 .

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional.

I. W. Kuo, J. Siepmann, Matthew J. McGrath, 2011, Physical chemistry chemical physics : PCCP.

QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis.

Teodoro Laino, K N Houk, Christopher J Mundy, 2007, The journal of physical chemistry. B.