CHBC Faculty Publications

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Title	UA Author	Publication Name	Year
Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities	Janowski, Tomasz	Chemical Physics Letters	2012
Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities	Pulay, Peter	Chemical Physics Letters	2012
Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer	Janowski, Tomasz	Chemical Physics Letters	2011
Convex-concave stacking of curved conjugated networks: Benchmark calculations on the corannulene dimer	Pulay, Peter	Chemical Physics Letters	2011
High accuracy benchmark calculations on the benzene dimer potential energy surface	Janowski, Tomasz	Chemical Physics Letters	2007
High accuracy benchmark calculations on the benzene dimer potential energy surface	Pulay, Peter	Chemical Physics Letters	2007
Fock matrix dynamics	Pulay, Peter	Chemical Physics Letters	2004
Reply to the comments on 'Efficient calculation of canonical MP2 energies' by A. Kohn and C. Hattig	Baker, Jon	Chemical Physics Letters	2002
Newtonian molecular dynamics in general curvilinear internal coordinates	Paizs, Béla	Chemical Physics Letters	2002
Reply to the comments on 'Efficient calculation of canonical MP2 energies' by A. Kohn and C. Hattig	Pulay, Peter	Chemical Physics Letters	2002
Newtonian molecular dynamics in general curvilinear internal coordinates	Pulay, Peter	Chemical Physics Letters	2002
Efficient calculation of canonical MP2 energies	Pulay, Peter	Chemical Physics Letters	2001
Multipole approximation of distant pair energies in local MP2 calculations	Pulay, Peter	Chemical Physics Letters	1998
Considerations regarding the local treatment of laplace transform MPPT	Pulay, Peter	Chemical Physics Letters	1996
Considerations regarding the local treatment of laplace transform MPPT	Rauhut, Guntram	Chemical Physics Letters	1996
An accurate in-plane force field for porphine. A scaled quantum mechanical study	Kozlowski, Pawel M.	Chemical Physics Letters	1995
Chemical-Shift Anisotropies in Silicon-Containing 3-Membered Rings - an Ab-Initio Study	Magyarfalvi, Gabor	Chemical Physics Letters	1995
An accurate in-plane force field for porphine. A scaled quantum mechanical study	Pulay, Peter	Chemical Physics Letters	1995
Chemical-Shift Anisotropies in Silicon-Containing 3-Membered Rings - an Ab-Initio Study	Pulay, Peter	Chemical Physics Letters	1995
Can (Semi)Local Density-Functional Theory Account for the London Dispersion Forces	Kristyan, Sandor	Chemical Physics Letters	1994
Basis-Set and Correlation-Effects in the Calculation of Selenium Nmr Shieldings	Magyarfalvi, Gabor	Chemical Physics Letters	1994
Can (Semi)Local Density-Functional Theory Account for the London Dispersion Forces	Pulay, Peter	Chemical Physics Letters	1994
Basis-Set and Correlation-Effects in the Calculation of Selenium Nmr Shieldings	Pulay, Peter	Chemical Physics Letters	1994
Structures of Phx (X = O and N) - Importance of Polarization Functions in the Basis Set.	Liu, Ruifeng	Chemical Physics Letters	1993
Cyclopentadienylideneketene - Theoretical Confirmation of a Key Infrared Band - Comment.	Liu, Ruifeng	Chemical Physics Letters	1993
Structures of Phx (X = O and N) - Importance of Polarization Functions in the Basis Set.	Zhou, Xuefeng	Chemical Physics Letters	1993
Cyclopentadienylideneketene - Theoretical Confirmation of a Key Infrared Band - Comment.	Zhou, Xuefeng	Chemical Physics Letters	1993
Geometry, Force-Field, and Fundamental Frequencies of 4a,4b-Dihydrophenanthrene, a Scaled Quantum-Mechanical Force-Field Study.	Liu, Ruifeng	Chemical Physics Letters	1992
Geometry, Force-Field, and Fundamental Frequencies of 4a,4b-Dihydrophenanthrene, a Scaled Quantum-Mechanical Force-Field Study.	Zhou, Xuefeng	Chemical Physics Letters	1992
Natural Charge-Densities for the Evaluation of Mc-Scf Energy Derivatives without Density-Matrix Transformation	Pulay, Peter	Chemical Physics Letters	1989
Consistent Generalization of the Moller-Plesset Partitioning to Open-Shell and Multiconfigurational Scf Reference States in Many-Body Perturbation-Theory	Pulay, Peter	Chemical Physics Letters	1987
Consistent Generalization of the Moller-Plesset Partitioning to Open-Shell and Multiconfigurational Scf Reference States in Many-Body Perturbation-Theory	Sellers, Harrell Lee	Chemical Physics Letters	1987
The Ring Puckering Potential of Oxetane - Local Correlation Results	Pulay, Peter	Chemical Physics Letters	1986
A Test of the Approximate Coupled Cluster Doubles Approximation	Pulay, Peter	Chemical Physics Letters	1986
The Ring Puckering Potential of Oxetane - Local Correlation Results	Saebo, Svein	Chemical Physics Letters	1986
The Ring Puckering Potential of Oxetane - Local Correlation Results	Sellers, Harrell Lee	Chemical Physics Letters	1986
Secondary Hydrogen-Bonding Effects on the Nuclear Magnetic Shielding of the Hydrogen Nuclei in Ice - an Abinitio Quantum-Mechanical Study	Hinton, James F.	Chemical Physics Letters	1985
Variational Cepa - Comparison with Different Many-Body Methods	Pulay, Peter	Chemical Physics Letters	1985
Local Configuration-Interaction - an Efficient Approach for Larger Molecules	Pulay, Peter	Chemical Physics Letters	1985
Variational Cepa - Comparison with Different Many-Body Methods	Saebo, Svein	Chemical Physics Letters	1985
Local Configuration-Interaction - an Efficient Approach for Larger Molecules	Saebo, Svein	Chemical Physics Letters	1985
The Adiabatic Correction to Molecular-Potential Surfaces in the Scf Approximation	Pulay, Peter	Chemical Physics Letters	1984
The Adiabatic Correction to Molecular-Potential Surfaces in the Scf Approximation	Sellers, Harrell Lee	Chemical Physics Letters	1984
Localizability of Dynamic Electron Correlation	Pulay, Peter	Chemical Physics Letters	1983
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of 2 Low-Energy Forms of Unionized Serine	Scarsdale, J. N.	Chemical Physics Letters	1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of 2 Low-Energy Forms of Unionized Serine	Schäfer, Lothar	Chemical Physics Letters	1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of 2 Low-Energy Forms of Unionized Serine	Sellers, Harrell Lee	Chemical Physics Letters	1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of 2 Low-Energy Forms of Unionized Serine	vanAlsenoy, Christian	Chemical Physics Letters	1981
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of Some Hydrogen-Fluoride Clusters	Schäfer, Lothar	Chemical Physics Letters	1980
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of Some Hydrogen-Fluoride Clusters	Sellers, Harrell Lee	Chemical Physics Letters	1980
Abinitio Studies of Structural Features Not Easily Amenable to Experiment - the Molecular-Structures of Some Hydrogen-Fluoride Clusters	Swepston, Paul Nathan	Chemical Physics Letters	1980
Perturbation Calculation of Atomic Correlation Energies for the 1st Transition Period	Blyholder, George D.	Chemical Physics Letters	1979
Perturbation Calculation of Atomic Correlation Energies for the 1st Transition Period	Ostlund, Neil S.	Chemical Physics Letters	1979
Normal Coordinate Abinitio Calculations of Cubic Anharmonicity Constants	Pinegar, J. F.	Chemical Physics Letters	1979
Abinitio Equilibrium Structures of Unionized Amino-Acids - Alanine	Schäfer, Lothar	Chemical Physics Letters	1979
Normal Coordinate Abinitio Calculations of Cubic Anharmonicity Constants	Schäfer, Lothar	Chemical Physics Letters	1979
Abinitio Equilibrium Structures of Unionized Amino-Acids - Alanine	Sellers, Harrell Lee	Chemical Physics Letters	1979
Normal Coordinate Abinitio Calculations of Cubic Anharmonicity Constants	Sellers, Harrell Lee	Chemical Physics Letters	1979
Normal Coordinate Abinitio Force Relaxation	Klimkowski, Valentine Joseph	Chemical Physics Letters	1978
Normal Coordinate Abinitio Force Relaxation	Schäfer, Lothar	Chemical Physics Letters	1978
Normal Coordinate Abinitio Force Relaxation	Sellers, Harrell Lee	Chemical Physics Letters	1978
Abinitio Scf Study of Binding of Li+ to Bases	Briggs, Richard W.	Chemical Physics Letters	1977
Abinitio Scf Study of Binding of Li+ to Bases	Harpool, Robert Dennis	Chemical Physics Letters	1977
Abinitio Scf Study of Binding of Li+ to Bases	Hinton, James F.	Chemical Physics Letters	1977
Ghost Orbitals and Basis Set Extension Effects	Ostlund, Neil S.	Chemical Physics Letters	1976
Vibrational Rate Enhancement in X(=Cl, Br) + H2 -]Hx + H Reactions	Dosser, Larry Robert	Chemical Physics Letters	1975
Polyatomic Scattering Integrals with Gaussian Orbitals	Ostlund, Neil S.	Chemical Physics Letters	1975
Vibrational Rate Enhancement in X(=Cl, Br) + H2 -]Hx + H Reactions	Sims, Leslie B.	Chemical Physics Letters	1975
Vibrational Rate Enhancement in X(=Cl, Br) + H2 -]Hx + H Reactions	Wilson, Paulette Shoemaker	Chemical Physics Letters	1975
Generalized Oscillator Strengths for Lowest Pi [- Sigma Transitions in Co and N2	Ostlund, Neil S.	Chemical Physics Letters	1972
Increase of Vibrational Atomic Mean-Square Cartesian Displacements by Complexation.	Schäfer, Lothar	Chemical Physics Letters	1972

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