Jack Simons

发表

Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2

Rodney J. Bartlett, Alexander I. Boldyrev, Gennady L. Gutsev, 1997 .

Ab initio studies of the structures and energies of the H−(H2O) and H−(H2O)2 complexes

Rick A. Kendall, J. Simons, R. Kendall, 1987 .

Translational and rotational symmetries in integral derivatives

James O. Jensen, Ajit Banerjee, Jack Simons, 1985 .

A multiconfiguration self‐consistent‐field group function method for problems with repeating potentials

William H. Fink, Ajit Banerjee, J. Simons, 1983 .

Theoretical Study of Damage to DNA by 0.2−1.5 eV Electrons Attached to Cytosine†

Piotr Skurski, J. Simons, P. Skurski, 2004 .

Mechanisms for S–S and N–Cα bond cleavage in peptide ECD and ETD mass spectrometry

J. Simons, Jack Simons, 2010 .

Damage to Model DNA Fragments by 0.25−1.0 eV Electrons Attached to a Thymine π* Orbital

Piotr Skurski, J. Simons, P. Skurski, 2004 .

The coupled‐cluster method with a multiconfiguration reference state

Ajit Banerjee, J. Simons, A. Banerjee, 1981 .

Quantum mechanics in chemistry

Jeffrey A. Nichols, J. Simons, J. Nichols, 1997 .

Strategies for walking on potential energy surfaces using local quadratic approximations

Jeffrey A. Nichols, J. Simons, J. Nichols, 1990 .

Non-ionic and zwitterionic forms of neutral arginine – an ab initio study

Piotr Skurski, Maciej Gutowski, J. Simons, 2001 .

A unitary multiconfigurational coupled‐cluster method: Theory and applications

Mark R. Hoffmann, J. Simons, M. Hoffmann, 1988 .

Potential energy surfaces and reactive dynamics of Zn(3P) with H2

Michael R. Salazar, Jack Simons, 1996 .

Direct atomic‐orbital‐based time‐dependent Hartree–Fock calculations of frequency‐dependent polarizabilities

Jeffrey A. Nichols, Martin Feyereisen, Jens Oddershede, 1992 .

Geometrical derivatives of energy surfaces and molecular properties

Poul Jørgensen, P. Jørgensen, J. Simons, 1986 .

Search for stationary points on surfaces

Ajit Banerjee, Ron Shepard, J. Simons, 1985 .

A direct ab initio dynamics study of the water‐assisted tautomerization of formamide

Thanh N. Truong, J. Simons, T. Truong, 1997 .

Ab initio analytical molecular gradients and Hessians

J. Simons, Poul Jo, rgensen, 1983 .

Hydrated complexes of tryptophan: ion dip infrared spectroscopy in the ‘molecular fingerprint’ region, 100–2000 cm−1

J. Simons, J. Bakker, G. Helden, 2004 .

The Hartree-Fock Method for Atoms

J. Simons, Jack Simons, 1979 .

Ab initio quantum chemistry study of formamide-formamidic acid tautomerization

Jeffrey A. Nichols, Jerry A. Boatz, Maciej Gutowski, 1991 .

Application of cholesky-like matrix decomposition methods to the evaluation of atomic orbital integrals and integral derivatives

J. Simons, Jack Simons, Douglas O'neal, 1989 .

Molecular anions.

J. Simons, Jack Simons, 2008, The journal of physical chemistry. A.

Multiconfiguration coupled-cluster calculations for excited electronic states: Applications to model systems

Ajit Banerjee, J. Simons, A. Banerjee, 1984 .

How Do Low-Energy (0.1-2 eV) Electrons Cause DNA-Strand

J. Simons, Jack Simons, 2006 .

Reactive dynamics for Zn(3P)+H2/D2/HD→ZnH/ZnD+H/D: Rotational populations in ZnH/ZnD products

Michael R. Salazar, J. Simons, Jack Simons, 1999 .

FIRST EXPERIMENTAL PHOTOELECTRON SPECTRA OF SUPERHALOGENS AND THEIR THEORETICAL INTERPRETATIONS

Alexander I. Boldyrev, J. Simons, Lai‐Sheng Wang, 1999 .

Role of charge transfer in the structure and dynamics of the hydrated proton.

Jessica M J Swanson, J. Simons, J. Swanson, 2009, The journal of physical chemistry. B.

Translational and rotational symmetries in integral derivatives of arbitrary order

James O. Jensen, Ajit Banerjee, J. Simons, 1986 .

A calculation of the electron detachment energy of NO2

J. Simons, Jack Simons, Earl Andersen, 1977 .

How Very Low-Energy (0.1–2 eV) Electrons Cause DNA Strand Breaks

J. Simons, Jack Simons, 2007 .

Imposition of geometrical constraints on potential energy surface walking procedures

J. Simons, Hugh S. Taylor, Jack Simons, 1985 .

Comparison of the convergence characteristics of some iterative wave function optimization methods

Isaiah Shavitt, Ron Shepard, J. Simons, 1982 .

An experimental chemist's guide to ab initio quantum chemistry

J. Simons, Jack Simons, 1991 .

Potential surface walking and reaction paths for C2v beryllium + molecular hydrogen .rarw. beryllium hydride (BeH2) .fwdarw. beryllium + 2 atomic hydrogen (1A1)

J. Simons, Hugh S. Taylor, Jack Simons, 1984 .

Damage to model DNA fragments from very low-energy (<1 eV) electrons.

Piotr Skurski, J. Simons, P. Skurski, 2004, Journal of the American Chemical Society.

An introduction to theoretical chemistry

J. Simons, Jack Simons, 2003 .

Applications of multiconfigurational coupled‐cluster theory

Ajit Banerjee, J. Simons, A. Banerjee, 1982 .

The Only Stable State of O2- Is the X 2Πg Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV

W. C. Lineberger, W. Carl Lineberger, Kent M. Ervin, 2003 .

Dipole-Bound Anions of Glycine Based on the Zwitterion and Neutral Structures

Maciej Gutowski, J. Simons, M. Gutowski, 2000 .

Mechanism for Damage to DNA by Low-Energy Electrons †

Piotr Skurski, J. Simons, P. Skurski, 2002 .