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Water adsorption on stepped ZnO surfaces from MD simulation

Surface science, 2010-05, Vol.604 (9), p.741-752

2010

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Sugar, water and free volume networks in concentrated sucrose solutions

Chemical physics letters, 2003-08, Vol.377 (3), p.469-474

2003

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The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors

Chemical physics letters, 2009-04, Vol.472 (4), p.153-165

2009

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Chemisorption of atomic oxygen on Pt(1 1 1) and Pt/Ni(1 1 1) surfaces

Chemical physics letters, 2004-02, Vol.385 (5), p.374-377

2004

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Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117

Solid state ionics, 2004-11, Vol.175 (1), p.805-808

2004

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Quantum Monte Carlo on graphical processing units

Computer physics communications, 2007-08, Vol.177 (3), p.298-306

2007

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Optimal spline cutoffs for Coulomb and van der Waals interactions

Chemical physics letters, 1992-05, Vol.193 (1), p.197-201

1992

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Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio)

Chemical physics letters, 1995-05, Vol.237 (1), p.72-76

1995

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A new alligator-clip compound for molecular electronics

Chemical physics letters, 2004-06, Vol.390 (4), p.352-357

2004

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Theoretical studies of CO/Ni(100): Geometry, vibrational frequencies and ionization potentials for the on-top site

Surface science, 1982-03, Vol.115 (3), p.553-568

1982

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Excited States of H2O using improved virtual orbitals

Chemical physics letters, 1969-06, Vol.3 (6), p.414-418

1969

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Electronic properties of metal clusters (Ni 13 to Ni 87) and implications for chemisorption

Solid state communications, 1978-11, Vol.28 (7), p.501-504

1978

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Thermal decomposition process in algaenan of race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

Organic geochemistry, 2009

2009

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Donor-acceptor OXO bonds to N, P, As and Sb states of III–V semiconductors

Surface science, 1985-01, Vol.149 (2), p.341-348

1985

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The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells

Chemical physics letters, 1992-08, Vol.196 (1), p.6-10

1992

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The low-lying excited states of water, methanol, and dimethyl ether

Chemical physics, 1976-12, Vol.18 (1), p.1-11

1976

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Theoretical assignments of the low-lying electronic states of carbon dioxide

Chemical physics letters, 1973-07, Vol.20 (6), p.489-492

1973

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Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction

Surface science, 1989-02, Vol.209 (1), p.243-289

1989

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Saturation of the second hyperpolarizability for polyacetylenes

Chemical physics letters, 1996-07, Vol.257 (3), p.224-228

1996

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Catalytic effects of heavy metals on the growth of carbon nanotubes and nanoparticles

The Journal of physics and chemistry of solids, 1996, Vol.57 (1), p.35-39

1996

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Fluorination of diamond -C4F9I and CF3I photochemistry on diamond (100)

Surface science, 1997-01, Vol.370 (2-3), p.209-231

1997

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Ab initio predictions of large hyperpolarizability push-pull polymers. Julolidinyl- n-isoxazolone and julolidinyl- n-N,N′-diethylthiobarbituric acid

Chemical physics letters, 1995-09, Vol.242 (6), p.543-547

1995

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A method for describing resonance between generalized valence bond wavefunctions

Chemical physics, 1981-05, Vol.57 (3), p.253-259

1981

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Rates of desorption from solid surfaces: Coverage dependence

Surface science, 1984, Vol.136 (1), p.41-58

1984

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Reconstruction of the (110) surfaces for III–V semiconductors; Five systems involving In or Sb

Surface science, 1984-09, Vol.144 (2), p.311-320

1984

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Water adsorption on stepped ZnO surfaces from MD simulation

Sugar, water and free volume networks in concentrated sucrose solutions

The Chiral Plaquette Polaron Paradigm (CPPP) for high temperature cuprate superconductors

Chemisorption of atomic oxygen on Pt(1 1 1) and Pt/Ni(1 1 1) surfaces

Effect of monomeric sequence on nanostructure and water dynamics in Nafion 117

Quantum Monte Carlo on graphical processing units

Optimal spline cutoffs for Coulomb and van der Waals interactions

Is carbon nitride harder than diamond? No, but its girth increases when stretched (negative Poisson ratio)

A new alligator-clip compound for molecular electronics

Theoretical studies of CO/Ni(100): Geometry, vibrational frequencies and ionization potentials for the on-top site

Excited States of H2O using improved virtual orbitals

Electronic properties of metal clusters (Ni 13 to Ni 87) and implications for chemisorption

Thermal decomposition process in algaenan of race L. Part 2: Molecular dynamics simulations using the ReaxFF reactive force field

Donor-acceptor OXO bonds to N, P, As and Sb states of III–V semiconductors

The reduced cell multipole method for Coulomb interactions in periodic systems with million-atom unit cells

The low-lying excited states of water, methanol, and dimethyl ether

Theoretical assignments of the low-lying electronic states of carbon dioxide

Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction

Saturation of the second hyperpolarizability for polyacetylenes

Catalytic effects of heavy metals on the growth of carbon nanotubes and nanoparticles

Fluorination of diamond -C4F9I and CF3I photochemistry on diamond (100)

Ab initio predictions of large hyperpolarizability push-pull polymers. Julolidinyl- n-isoxazolone and julolidinyl- n-N,N′-diethylthiobarbituric acid

A method for describing resonance between generalized valence bond wavefunctions

Rates of desorption from solid surfaces: Coverage dependence

Reconstruction of the (110) surfaces for III–V semiconductors; Five systems involving In or Sb

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