P. Duffy

发表

Performance assessment of density functional theory-based models using orbital momentum distributions

Feng Wang, W. Pang, P. Duffy, 2012 .

ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL DENSITY APPROXIMATION WITHIN DENSITY FUNCTIONAL THEORY

D. Chong, M. Dupuis, P. Duffy, 1995 .

Inheritance and correlation of nucleic acid pyrimidine bases

Feng Wang, Zejin Yang, P. Duffy, 2013 .

Comparison of local‐density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities

M. E. Casida, J. Guan, D. Chong, 1993 .

A combined experimental and theoretical study of the electronic structure of molecules by electron momentum spectroscopy and density functional theory

P. Duffy, 1995 .

An investigation of the outermost orbital momentum distributions of formaldehyde, acetaldehyde and acetone, by electron momentum spectroscopy and quantum chemical calculations at the SCF and MRSD-CI levels

C. E. Brion, E. Davidson, Y. A. Wang, 1993 .

Calculation of electron momentum distributions using density functional theory

P. Duffy, 1996 .

Theoretical study of valence orbital response to guanine tautomerization in coordinate and momentum spaces

Feng Wang, Zejin Yang, P. Duffy, 2015 .

Kohn-Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2002 .

Analysis of X-Ray Photoelectron Spectra of Silicon-Based Polymers by deMon Density-Functional Calculations Using Model Molecules

D. Chong, S. Kuroki, K. Endo, 1998 .

Valence orbital momentum distributions of water: the performance of the HF, B3LYP, BP86 and VWN models combined with selected Gaussian and Slater basis sets

D. Chong, Feng Wang, P. Duffy, 2007 .

Study of transition-state methods in the calculation of vertical ionization potentials by local density approximation

D. Chong, P. Duffy, 1993 .

Valence orbital response to pseudorotation of tetrahydrofuran: a snapshot using dual space analysis.

Feng Wang, Feng Wang, Patrick Duffy, 2008, The Journal of chemical physics.

Analysis of X-ray Photoelectron Spectra of Eight Polymers by deMon Density-Functional Calculations Using the Model Oligomers

P. Duffy, K. Endo, H. Okada, 1996 .

Solubility limits and LaGaO3 compatibility in the LaO1.5‐GaO1.5‐NiO ternary system

S. Barnett, T. Mason, P. Duffy, 2017 .

A hemispherical electrolyte probe for screening of solid oxide fuel cell cathode materials

S. Barnett, T. Mason, P. Duffy, 2016 .

Valence orbital response to methylation of uracil

Feng Wang, W. Pang, P. Duffy, 2014 .

Electron momentum spectroscopy of the valence orbitals of acetylene: Quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions

Delano P. Chong, Mark E. Casida, Ernest R. Davidson, 1992 .

Assessment of Gaussian-weighted angular resolution functions in the comparison of quantum-mechanically calculated electron momentum distributions with experiment

C. E. Brion, D. Chong, P. Duffy, 1992 .

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

D. Chong, Ching‐Han Hu, P. Duffy, 1996 .

A theoretical model simulating the anomalous concentration dependence of the equilibrium thermal unfolding curve of noncrosslinked tropomyosin.

J. Skolnick, A. Holtzer, P. Duffy, 1986, Biochemical and biophysical research communications.

Effects of nuclear quadrupole coupling and centrifugal distortion in the microwave spectrum of propargyl bromide, BrH2CCCH

D. Cramb, M. Gerry, W. Lewis-Bevan, 1988 .