Ajit J. Thakkar: Research Publications. See also my Google Scholar, ResearcherID and Orcid records.

Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75
Last update: 2019 Mar. 27

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Quantum chemistry (Second edition)
A concise introduction for students of physics, chemistry, biochemistry and materials science.
A. J. Thakkar. Morgan & Claypool, San Rafael, CA (2017)
Personal copies (E-book or print) can be ordered at a 15% discount through Morgan & Claypool using the discount code: authorcoll

Constrained dipole oscillator strength distributions, sum rules, and dispersion coefficients for Br2 and BrCN.
A. Kumar and A. J. Thakkar. Chem. Phys. Lett., 672, 31-33 (2017).

How Can One Locate the Global Energy Minimum for Hydrogen-Bonded Clusters?
S. Kazachenko and A. J. Thakkar. Practical Aspects of Computational Chemistry IV, pp. 25-55 (2016).

Constrained dipole oscillator strength distributions for CF4, CClF3, CCl2F2, CCl3F, CHF3, CH3F, CH3Cl, CH3Br, CH3I, C2F6, and CCl3CF3.
A. Kumar and A. J. Thakkar. Z. Phys. Chemie, 230, 1473-1486 (2016).

Construction of constrained dipole oscillator strength distributions.
A. J. Thakkar. Z. Phys. Chemie, 230, 633-650 (2016).

Dipole properties of PH3, PF3, PF5, PCl3, SiCl4, GeCl4, and SnCl4.
A. Kumar and A. J. Thakkar. Mol. Phys., 114, 1657-1663 (2016).

Ab initio calculations of static dipole polarizabilities and Cauchy moments for the halomethanes, CHmClnF4-m-n.
Y. N. Kalugina and A. J. Thakkar. Chem. Phys. Lett., 644, 20-24 (2016).

How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?
A. J. Thakkar and T. Wu. J. Chem. Phys., 143, 144302 (2015).

On the dipole polarizability and dipole sum rules of ozone.
Y. N. Kalugina and A. J. Thakkar. Mol. Phys., 113, 2939-2942 (2015).

Choosing a density functional for static molecular polarizabilities.
T. Wu, Y. N. Kalugina and A. J. Thakkar. Chem. Phys. Lett., 635, 257-261 (2015).

Electric properties of stannous and stannic halides: How good are the experimental values?
Y. N. Kalugina and A. J. Thakkar. Chem. Phys. Lett., 626, 69-72 (2015).

The life and work of Joe Paldus.
A. J. Thakkar. AIP Conf. Proc., 1642, 150-168 (2015).

The life and work of Jiri Cizek.
A. J. Thakkar. AIP Conf. Proc., 1642, 138-149 (2015).

Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties.
S. A. Blair and A. J. Thakkar. J. Chem. Phys., 141, 074306 (2014).

Additive models for the molecular polarizability and volume.
S. A. Blair and A. J. Thakkar. Chem. Phys. Lett., 610-611, 163-166 (2014).

Molecular size from moments of the momentum density.
S. A. Blair and A. J. Thakkar. Chem. Phys. Lett., 609, 113-116 (2014).

[photo]
Quantum chemistry: A concise introduction for students of physics, chemistry, biochemistry and materials science.
A. J. Thakkar. Morgan & Claypool, San Rafael, CA (2014)
Personal copies (E-book or print) can be ordered at a 15% discount through Morgan & Claypool using the discount code: authorcoll

TABS: A database of molecular structures.
S. A. Blair and A. J. Thakkar. Comput. Theor. Chem., 1043, 13-16 (2014).

Electron and electron-pair number and momentum densities for low-lying states of He, H-, and Li+.
A. J. Thakkar and S. P. McCarthy. Adv. Quantum Chem. 67, 19-54 (2013).

Methanol clusters (CH3OH)n: Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory.
S. Kazachenko, S. Bulusu and A. J. Thakkar. J. Chem. Phys. 138, 224303 (2013).

Water nanodroplets: Predictions of five model potentials.
S. Kazachenko and A. J. Thakkar. J. Chem. Phys. 138, 194302 (2013).

A dispersion-corrected density functional theory study of hexamers of formic acid.
S. P. McCarthy, A. K. Roy, S. Kazachenko and A. J. Thakkar. Can. J. Chem. 91, 527-528 (2013).

Small clusters of formic acid: Tests and applications of density functional theory with dispersion-correcting potentials.
A. J. Thakkar. Chem. Phys. Lett. 560, 71-74 (2013).

How often is the minimum polarizability principle violated?
S. A. Blair and A. J. Thakkar. Chem. Phys. Lett. 556, 346-349 (2013).

A hierarchy for additive models of polarizability.
A. J. Thakkar. AIP Conf. Proc., 1504, 586-589 (2012).

When does the non-variational nature of second-order Moller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br.
S. P. McCarthy and A. J. Thakkar. J. Chem. Phys. 136, 054107 (2012).

New relationships connecting the dipole polarizability, radius, and second ionization potential for atoms.
U. Hohm and A. J. Thakkar. J. Phys. Chem. A 116, 697-703 (2012).

Dipole polarizability, sum rules, mean excitation energies, and long-range dispersion coefficients for buckminsterfullerene C60.
A. Kumar and A. J. Thakkar. Chem. Phys. Lett. 516, 208-211 (2011).

Ozone: Unresolved discrepancies for dipole oscillator strength distributions, dipole sums, and van der Waals coefficients.
A. Kumar and A. J. Thakkar. J. Chem. Phys. 135, 074303 (2011).

Interelectronic angles: Rounding out a geometric picture of the helium atom.
T. Koga, H. Matsuyama, and A. J. Thakkar. Chem. Phys. Lett. 512, 287--289 (2011).

Accurate all-electron correlation energies for the closed shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies.
S. P. McCarthy and A. J. Thakkar. J. Chem. Phys. 134, 044102 (2011).

Electron-pair extracule densities for low-lying excited states of He and Li+.
S. P. McCarthy and A. J. Thakkar. Int. J. Quantum Chem., 111, 753--759 (2011).

Are there any magic numbers for water nanodroplets, (H2O)n, in the range 36 ≤ n ≤ 50?
S. Kazachenko and A. J. Thakkar. Mol. Phys., 108, 2187--2193 (2010).

How many intramolecular hydrogen bonds does the oxalic acid dimer have?
S. A. Blair and A. J. Thakkar. Chem. Phys. Lett. 495, 198-202 (2010).

Simple models for electron correlation energies in atoms.
S. P. McCarthy and A. J. Thakkar. Chem. Phys. Lett. 494, 312-314 (2010).

Microsolvation of the formic acid dimer: (HCOOH)2(H2O)n clusters with n=1,...,5.
C. M. Nordstrom, A. J. McGrath and A. J. Thakkar. Can. J. Chem. 88, 736-743 (2010).

Dipole oscillator strength distributions with improved high-energy behavior: Dipole sum rules and dispersion coefficients for Ne, Ar, Kr, and Xe revisited.
A. Kumar and A. J. Thakkar. J. Chem. Phys. 132, 074301 (2010).

Polarizabilities of Amino Acids: Additive Models and Ab Initio Calculations.
N. E.-B. Kassimi and A. J. Thakkar. In Quantum Biochemistry, Vol. 1, Chap. 12, pp. 389--402, Edited by C.F. Matta, Wiley VCH, New York, 2010

A simple model of hydrogen bonding with particular application to trends in hydrogen-bonded dimers
S. A. C. McDowell and A. J. Thakkar. Int. J. Quantum Chem. 100, 1506-1513 (2010).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Toward improved density functionals for the correlation energy
A. J. Thakkar and S. P. McCarthy. J. Chem. Phys. 131, 134109 (2009).

Improved minima-hopping. TIP4P water clusters (H2O)n with n ≤ 37.
S. Kazachenko and A. J. Thakkar. Chem. Phys. Lett., 476, 120-124 (2009).

A simple additive model for polarizabilities: Application to amino acids.
N. E.-B. Kassimi and A. J. Thakkar. Chem. Phys. Lett., 472, 232-236 (2009).

Can periodane accommodate neon?
S. A. Blair, S. A. C. McDowell and A. J. Thakkar. J. Mol. Struct. (Theochem), 900, 55-58 (2009).

New algorithms for locating global minima of molecular clusters: A progress report and test applications to water clusters (H2O)n, n ≤ 34.
S. Kazachenko and A. J. Thakkar. AIP Conf. Proc., 1108, 90-97 (2009).

Structural characteristics of formic acid dodecamers, (HCOOH)12.
S. A. Blair and A. J. Thakkar. Chem. Phys. Lett., 450, 258-262 (2008).

A non-local Wigner-like correlation energy density functional: Parameterization and tests on two-electron systems.
J. Katriel, M. Bauer, M. Springborg, S. P. McCarthy and A. J. Thakkar. J. Chem. Phys., 127, 024101 (2007).

Clusters of glycolic acid and sixteen water molecules.
A. K. Roy, J. R. Hart and A. J. Thakkar. Chem. Phys. Lett., 434, 176-181 (2007).

Polarizabilities of the alkali anions: Li- to Fr-.
C. Lupinetti and A. J. Thakkar. J. Chem. Phys., 125, 194317 (2006).

Atomic Polarizabilities and Hyperpolarizabilities: A Critical Compilation.
A. J. Thakkar and C. Lupinetti, in Atoms, Molecules and Clusters in Electric Fields. Theoretical Approaches to the Calculation of Electric Polarizability, pp. 505-529, Edited by G. Maroulis, Imperial College Press, London (2006)

Does the most stable formic acid tetramer have pi stacking or C--H...O interactions?
A. Karpfen and A. J. Thakkar. J. Chem. Phys., 124, 224313 (2006).

Molecular quantum mechanics to biodynamics: Essential connections.
M. E. Colvin, C. J. Cramer, C. E. Dykstra, J. H. Jansen, S. Krimm, J.-L. Rivail, A. J. Thakkar, and M. Yáńez. J. Mol. Struct. (Theochem), 764, 1-8 (2006).

Is combining meta-GGA correlation functionals with the OPTX exchange functional useful?
E. I. Proynov and A. J. Thakkar. Int. J. Quant. Chem. 106, 436-446 (2006).

Electronic structure: The momentum perspective.
A. J. Thakkar, in Theory and Applications of Computational Chemistry: The First 40 Years, Edited by C. E. Dykstra, G. Frenking, K. S. Kim and G. E. Scuseria, Chapter 19, pp. 483-505, Elsevier, Amsterdam (2005).

Pentamers of formic acid.
A. K. Roy and A. J. Thakkar. Chem. Phys., 312, 119-126 (2005).

Moments of the electron momentum density: requirements for ab initio and density functional theory calculations.
J. R. Hart and A. J. Thakkar. Int. J. Quant. Chem., 102, 673-683 (2005).

Low-lying states of two-dimensional double-well potentials.
A. K. Roy, A. J. Thakkar and B. M. Deb. J. Phys. A: Math. Gen., 38, 2189-2199 (2005).

Clusters of glycolic acid with three to six water molecules.
A. K. Roy, S. Hu and A. J. Thakkar. J. Chem. Phys., 122, 074313 (2005).

Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.
C. Lupinetti and A. J. Thakkar. J. Chem. Phys., 122, 044301 (2005).

The polarizability of sodium: theory and experiment reconciled.
A. J. Thakkar and C. Lupinetti. Chem. Phys. Lett., 402, 270-273 (2005).

Nitric acid dimers.
J. R. Hart and A. J. Thakkar. J. Mol. Struct. (Theochem), 714, 217-220 (2005).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Are Polarizabilities Useful as Aromaticity Indices? Tests on Azines, Azoles, Oxazoles and Thiazoles.
R.J. Doerksen, V.J. Steeves and A.J. Thakkar. J. Comput. Methods in Science and Engineering, 4, 427-438 (2004).

Are quasi-relativistic kinetic energies useful?
T. Koga and T. Yoshida and A. J. Thakkar. J. Mol. Struct. (Theochem), 711, 209-211 (2004).

Formic acid tetramers: A structural study
A. K. Roy and A. J. Thakkar. Chem. Phys. Lett., 393, 347-354 (2004).

Hydrogen-bonded complexes of glycolic acid with one and two water molecules.
A. J. Thakkar, N. E.-B. Kassimi and S. Hu. Chem. Phys. Lett., 387, 142-148 (2004).

Structures of the formic acid trimer.
A. K. Roy and A. J. Thakkar. Chem. Phys. Lett., 386, 162-168 (2004).

The momentum density perspective of the electronic structure of atoms and molecules.
A. J. Thakkar. Adv. Chem. Phys., 128, 303-352 (2004).

Accurate electron-pair, momentum-space properties for the helium atom.
A. J. Thakkar. Chem. Phys. Lett., 381, 80-85 (2003).

Interelectronic counter-balance and coalescence densities for the n1S (n<7) states of the helium isoelectronic sequence.
A. J. Thakkar. J. Mol. Struct. (Theochem), 633, 257-262 (2003).

Generalized oscillator strengths for electronic excitation from the 21S and 23S metastable states of the helium atom.
N.M. Cann and A.J. Thakkar, J. Electron Spectrosc. Relat. Phenom., 129, 9-26 (2003).

Analytical Hartree-Fock Wave Functions for Atoms and Ions.
A.J. Thakkar and T. Koga, in Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Lowdin, Edited by E. J. Brandas and E. S. Kryachko, Vol. I, pp. 587-599, Kluwer Academic, Dordrecht (2003).

Variational calculations for helium-like ions using generalized Kinoshita-type expansions.
A. J. Thakkar and T. Koga. Theoretical Chemistry Accounts, 109, 36-39 (2003).

Compact Hylleraas-type wave functions for the lithium isoelectronic sequence.
A. J. Thakkar, T. Koga, T. Tanabe and H. Teruya. Chem. Phys. Letters, 366, 95-99 (2002).

MacLaurin expansions of electron momentum densities for 78 diatomic molecules: A numerical Hartree-Fock study.
A. K. Roy and A. J. Thakkar. Chem. Phys. Letters, 362, 428-434 (2002).

Hydrogen bonding in the glycolic acid dimer.
N. E.-B. Kassimi, E. F. Archibong and A. J. Thakkar. J. Mol. Struct. (Theochem), 591, 189-197 (2002).

Electron momentum distributions at the zero momentum critical point.
A.J. Thakkar in Reviews of Modern Quantum Chemistry - A celebration of the contributions of Robert G. Parr, Edited by K.D. Sen, pp. 85-107, World Scientific, Singapore, 2002.

Bond orders in heteroaromatic rings.
R.J. Doerksen and A.J. Thakkar. International Journal of Quantum Chemistry, 90, 534-540 (2002).

First Born differential cross-sections for electronic excitation in the helium atom.
N.M. Cann and A.J. Thakkar, J. Electron Spectrosc. Relat. Phenom., 123, 143-159 (2002).

Quadrupole oscillator strengths for the helium isoelectronic sequence: n1S-m1D, n3S-m3D, n1P-m1P, and n3P-m3P transitions with n < 7 and m < 7.
N.M. Cann and A.J. Thakkar. Journal of Physics B, 35, 421-435 (2002).

Topography of the electron momentum density in linear molecules.
A. J. Thakkar, Z. Physik. Chem., 215, 1265-1275 (2001).

Intermolecular interactions.
A. J. Thakkar, In Encyclopedia of Chemical Physics and Physical Chemistry, Volume I: Fundamentals, Chapter A1.5, pp. 161-186, IOP Publishing, Bristol, 2001. Another link

A fresh look at the computation of spherically averaged electron momentum densities for wave functions built from Gaussian-type functions.
A. J. Thakkar and B. S. Sharma, Int. J. Quant. Chem., 85, 258-262 (2001).

Anisotropic polarizabilities and hyperpolarizabilities of second-period cations.
A. J. Thakkar and A. K. Das, J. Mol. Struct. (Theochem), 547, 233-238 (2001).

Electron momentum densities near zero momentum.
A. J. Thakkar and B. S. Sharma, J. Mol. Struct. (Theochem), 527, 221-227 (2000).

Analytical Hartree-Fock wave functions for the atoms Cs to Lr.
T. Koga, K. Kanayama, T. Watanabe, T. Imai and A. J. Thakkar, Theor. Chem. Acc. 104, 411-413 (2000).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Quadrupole and octopole moments of heteroaromatic rings.
R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. A, 103, 10009-10014 (1999).

Expansion coefficients and moments of electron momentum densities for singly charged ions.
T. Koga, E. Romera, J. S. Dehesa, H. Matsuyama and A. J. Thakkar, Theor. Chem. Acc. 103, 70-76 (1999).

Geometries and multipole moments of AlH4-, SiH4, PH3, H2S and HCl.
R.J. Doerksen, A.J. Thakkar, T. Koga and M. Hayashi, J. Mol. Struct. (Theochem), 488, 217-221 (1999).

Doubly excited triplet states of highly stripped ions.
A.K. Das, P.K. Mukherjee and A.J. Thakkar, Eur. Phys. J. D, 6, 451-456 (1999).

Electron momentum densities of singly-charged ions.
T. Koga, H. Matsuyama, E. Romera, J.S. Dehesa and A.J. Thakkar, Phys. Rev. A, 59, 4805-4808 (1999).

Electron-pair densities of Group 14, 15 and 16 atoms in their low-lying multiplet states.
T. Koga, H. Matsuyama, J.S. Dehesa and A.J. Thakkar, J. Chem. Phys. 110, 5763-5771 (1999).

Structures, vibrational frequencies and polarizabilities of diazaborinines, triazadiborinines, azaboroles and oxazaboroles.
R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. A, 103, 2141-2151 (1999).

Analytical Hartree-Fock wave functions subject to cusp and asymptotic constraints, He to Xe, Li+ to Cs+, H- to I-.
T. Koga, K. Kanayama, S. Watanabe and A.J. Thakkar, Int. J. Quant. Chem., 71, 491-497 (1999).

Electron momentum densities of atoms.
T. Koga, H. Matsuyama, H. Inomata, E. Romera, J.S. Dehesa and A.J. Thakkar, J. Chem. Phys. 109, 1601-1606 (1998).

Static response properties of second-period atoms: Coupled cluster calculations.
A.K. Das and A.J. Thakkar, J. Phys. B, 31, 2215-2223 (1998).

Azaborinines: Structures, vibrational frequencies and polarizabilities.
R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. A, 102, 4679-4686 (1998).

Cross sections for X-ray and high energy electron scattering by small molecules.
R.E. Hoffmeyer, P. Buendgen and A.J. Thakkar. J. Phys. B, 31, 3675-3692 (1998).

Interaction potentials for He-F- and Ne-F-.
E.F. Archibong, C.-H. Hu and A.J. Thakkar. J. Chem. Phys., 109, 3072-3076 (1998).

Non-integer principal quantum numbers increase the efficiency of Slater-type basis sets.
T. Koga, K. Kanayama and A.J. Thakkar, Int. J. Quant. Chem. 62, 1-11 (1997).

Reliable anisotropic dipole properties, and dispersion energy coefficients, for NO evaluated using constrained dipole oscillator strength techniques.
P. Bundgen, A.J. Thakkar, A. Kumar and W.J. Meath, Mol. Phys. 90, 721-728 (1997).

The radial limit of lithium revisited.
T. Koga, T. Tanabe and A.J. Thakkar, Int. J. Quant. Chem. 63, 287-290 (1997).

Vibrational deactivation of N2 (v=1) by inelastic collisions with 3He and 4He: An experimental and theoretical study.
J.P. Reid, A.J. Thakkar, P.W. Barnes, E.F. Archibong, H.M. Quiney and C.J.S.M. Simpson, J. Chem. Phys. 107, 2329-2339 (1997).

Benchmark ab initio calculations of small molecules.
A.J. Thakkar and C.E. Dykstra, J. Mol. Struct. (Theochem), 400, 1-5 (1997).

Polarizabilities of oxazoles: ab initio calculations and simple models.
N. El-Bakali Kassimi, R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. 100, 8752-8757 (1996).

Reliable anisotropic dipole properties, and dispersion energy coefficients, for O2 evaluated using constrained dipole oscillator strength techniques.
A. Kumar, W.J. Meath, P. Bundgen and A.J. Thakkar, J. Chem. Phys. 105, 4927-4937 (1996).

Kinetic energy analysis of atomic multiplets.
T. Koga and A.J. Thakkar, Int. J. Quant. Chem., 57, 89-94 (1996).

Potential energy surface for interactions between N2 and He: ab initio calculations, analytic fits, and second virial coefficients.
C.-H. Hu and A.J. Thakkar, J. Chem. Phys. 104, 2541-2547 (1996).

Kinetic energy analysis of atomic multiplets. II. smdn configurations.
T. Koga, H. Aoki and A.J. Thakkar, Can. J. Chem. 74, 775-780 (1996).

Kinetic energy analysis of atomic multiplets. III. fm configurations.
T. Koga, T. Takagi and A.J. Thakkar, Theor. Chim. Acta 93, 157-163 (1996).

Moments and expansion coefficients of atomic electron momentum densities: Numerical Hartree-Fock calculations for hydrogen to lawrencium.
T. Koga and A.J. Thakkar, J. Phys. B 29, 2973-2983 (1996).

Polarizabilities of heteroaromatic molecules: Azines revisited.
R.J. Doerksen and A.J. Thakkar, Int. J. Quant. Chem. 60, 1633-1642 (1996). This was also volume 30 of the Int. J. Quant. Chem. Symp. series.

Polarizabilities of purine, allopurinol, hypoxanthine, xanthine and alloxanthine.
N. El-Bakali Kassimi and A.J. Thakkar, J. Mol. Struct. (Theochem) 366, 185-193 (1996).

Moments of the quadrupole oscillator strength distribution for O2, N2, CO, HF, HCl, N2O, CO2, OCS, CS2 and C2H2: Ab initio sum rule calculations.
P. Bundgen, A.J. Thakkar, F. Grein, M. Ernzerhof, C.M. Marian and B. Nestmann, Chem. Phys. Lett. 261, 625-632 (1996).

High-energy electron and X-ray scattering from atoms using Monte Carlo methods.
S.A. Alexander, R.L. Coldwell, R.E. Hoffmeyer and A.J. Thakkar, J. Mol. Struct. (Theochem) 388, 7-17 (1996).

Numerical Hartree Fock results for atoms Cs through Lr.
T. Koga, S. Watanabe and A.J. Thakkar, Int. J. Quant. Chem., 54, 261-263 (1995).

Dipole and quadrupole moments of small molecules. An ab initio study using perturbatively corrected, multi-reference, configuration interaction wave functions.
P. Bundgen, F. Grein and A.J. Thakkar, J. Mol. Struct. (Theochem), 334, 7-13 (1995).

Roothaan Hartree Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents.
T. Koga, E. Shibata and A.J. Thakkar, Theor. Chim. Acta, 91, 47-66 (1995).

Improved Roothaan-Hartree-Fock wave functions for isoelectronic series of the atoms He to Ne.
T. Koga, M. Omura, H. Teruya and A.J. Thakkar, J. Phys. B 28, 3113-3121 (1995).

Accurate Heitler-London interaction energy for He2.
J. Komasa and A.J. Thakkar, J. Mol. Struct. (Theochem), 343, 43-48 (1995).

High-energy electron and X-ray scattering from H2 using Monte Carlo techniques.
S.A. Alexander, R.L. Coldwell, R.E. Hoffmeyer and A.J. Thakkar, Int. J. Quant. Chem. Symp., 29, 627-630 (1995).

Improved Roothaan-Hartree-Fock wave functions for atoms and ions with N≤54.
T. Koga, S. Watanabe, K. Kanayama, R. Yasuda and A.J. Thakkar, J. Chem. Phys. 103, 3000-3005 (1995).

Polarizabilities of aromatic five-membered rings: Azoles.
N. El-Bakali Kassimi, R.J. Doerksen and A.J. Thakkar, J. Phys. Chem. 99, 12790-12796 (1995).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Polarizabilities of aromatic six-membered rings: azines and 'inorganic benzenes'.
E.F. Archibong and A.J. Thakkar, Mol. Phys. 81, 557-567 (1994).

Small-angle elastic scattering of high energy electrons by H2, HD and D2.
J. Komasa and A.J. Thakkar, Phys. Rev. A 49, 965-968 (1994).

Contracted Gaussian basis sets for sodium through argon.
T. Koga, M. Saito, R.E. Hoffmeyer and A.J. Thakkar, J. Mol. Struct. (Theochem) 306, 249-260 (1994).

Static hyperpolarizability of N2.
E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 100, 7471-7475 (1994).

Numerical Hartree Fock energies of singly charged cations and anions with N≤54.
T. Koga, H. Tatewaki and A.J. Thakkar, J. Chem. Phys. 100, 8140-8144 (1994).

An improved potential energy curve for the C1Piu state of H2.
J. Komasa and A.J. Thakkar, Chem. Phys. Lett. 222, 65-68 (1994).

Double even tempering of orbital exponents: Application to Roothaan Hartree Fock calculations for He through Xe in Slater-type basis sets.
T. Koga, H. Tatewaki and A.J. Thakkar, Theor. Chim. Acta 88, 273-283 (1994).

Ground state energies for the helium isoelectronic series.
A.J. Thakkar and T. Koga, Phys. Rev. A 50, 854-856 (1994).

Numerical Hartree Fock energies of low-lying excited states of neutral atoms with Z≤18.
H. Tatewaki, T. Koga, Y. Sakai and A.J. Thakkar, J. Chem. Phys. 101, 4945-4948 (1994).

Pump-probe studies of the effects of permanent dipoles in one- and two-colour molecular excitations.
A.E. Kondo, W.J. Meath, S.H. Nilar and A.J. Thakkar, Chem. Phys. 186, 375-394 (1994).

The static hyperpolarizability of atomic lithium.
N. El-Bakali Kassimi and A.J. Thakkar, Phys. Rev. A 50, 2948-2952 (1994)

Static polarizabilities and hyperpolarizabilities, and multipole moments for Cl2 and Br2: Electron correlation and molecular vibration effects.
E.F. Archibong and A.J. Thakkar, Chem. Phys. Lett. 201, 485-492 (1993).

Medium size Gaussian basis sets for hydrogen through argon.
T. Koga and A.J. Thakkar, Theor. Chim. Acta 85, 391-394 (1993).

Accurate multipole moments for H2 and D2 including the effects of electron correlation and molecular vibration and rotation.
J. Komasa and A.J. Thakkar, Mol. Phys. 78, 1039-1046 (1993).

Optimal single zeta description for the atoms Al through Xe.
T. Koga and A.J. Thakkar, Theor. Chim. Acta 85, 363-370 (1993).

Accurate algebraic densities and intracules for helium-like ions.
T. Koga, Y. Kasai and A.J. Thakkar, Int. J. Quant. Chem. 46, 689-699 (1993).

Charge and intracule densities in singly excited heliumlike ions.
N.M. Cann, R.J. Boyd and A.J. Thakkar, J. Chem. Phys. 98, 7132-7139 (1993).

Elastic scattering of high energy electrons by N2: Discrepancy between theory and experiment.
J.W. Liu, A.J. Thakkar and H. Tatewaki, J. Phys. B 26, L185-L190 (1993).

Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2-rare gas interactions.
P.E.S. Wormer, H. Hettema and A.J. Thakkar, J. Chem. Phys. 98, 7140-7144 (1993).

Chain length dependence of static longitudinal polarizabilities and hyperpolarizabilities in linear polyynes.
E.F. Archibong and A.J. Thakkar, J. Chem. Phys. 98, 8324-8329 (1993).

Roothaan-Hartree-Fock wave functions for atoms with Z≤54.
T. Koga, H. Tatewaki and A.J. Thakkar, Phys. Rev. A. 47, 4510-4512 (1993).

Vibrational effects on cross sections for elastic scattering of X-rays and fast electrons by H2O molecules.
R.E. Hoffmeyer, A.J. Thakkar, H. Wei and T. Carrington, Jr., Chem. Phys. Lett. 207, 407-413 (1993).

Improved double-zeta description for the atoms Li through Xe.
T. Koga, Y. Seki and A.J. Thakkar, Bull. Chem. Soc. Japan 66, 3135-3141 (1993).

Electron correlation in the Rydberg-like 33D and 31D states of helium-like ions.
N.M. Cann, R.J. Boyd and A.J. Thakkar, Int. J. Quant. Chem. 48, 1-14 (1993).

Roothaan-Hartree-Fock wave functions for ions with N≤54.
T. Koga, Y. Seki, A.J. Thakkar and H. Tatewaki, J. Phys. B 26, 2529-2532 (1993) .

Leading corrections to atomic impulse-Compton profiles: a density-functional approach.
R.K. Pathak, A. Kshirsagar, R.E. Hoffmeyer and A.J. Thakkar, Phys. Rev. A 48, 2946-2951 (1993).

Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N2, CO , Cl2, HCl and HBr.
H. Hettema, P.E.S. Wormer and A.J. Thakkar, Mol. Phys. 80, 533-548 (1993).

Electronic energies, dipole moment matrix elements and static polarizabilities and hyperpolarizabilities for some diphenyl molecules.
S.H. Nilar, A.J. Thakkar, A.E. Kondo and W.J. Meath, Can. J. Chem. 71, 1663-1671 (1993).

Roothaan-Hartree-Fock wave functions for atoms from Cs through U.
T. Koga and A.J. Thakkar, Phys. Rev. A 48, 4775-4777 (1993) ; Erratum, Phys. Rev. A, 50, 891 (1994) .

Even-tempered Roothaan-Hartree-Fock wave functions for the third- and fourth-row atoms.
T. Koga, H. Tatewaki and A.J. Thakkar, Theor. Chim. Acta 86, 477-485 (1993).

Statistical electron correlation coefficients for 29 states of the helium-like ions.
N.M. Cann, R.J. Boyd and A.J. Thakkar, Int. J. Quant. Chem. Symp. 27, 33-42 (1993).

Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon.
A.J. Thakkar, T. Koga, M. Saito and R.E. Hoffmeyer, Int. J. Quant. Chem. Symp. 27, 343-354 (1993).

High-accuracy ab initio form factors for the hydride anion and isoelectronic species.
A.J. Thakkar and V.H. Smith, Jr., Acta Cryst. A 48, 70-71 (1992).

Angle and bond-length dependent C6 coefficients for H2 interacting with H, Li, Be and rare gas atoms.
A.J. Thakkar, Z.-M. Hu, C. Chuaqui, J.S. Carley and R.J. LeRoy, Theor. Chim. Acta, 82, 57-73 (1992).

Improvement of the long-range behavior of Gaussian basis sets using asymptotic constraints.
T. Koga and A.J. Thakkar,Can. J. Chem. 70, 362-365 (1992).

Oscillator strengths for S-P and P-D transitions in the helium-like ions.
N.M. Cann and A.J. Thakkar, Phys. Rev. A, 46 5397-5405 (1992).

Comparison of kinetic energy density functionals.
A.J. Thakkar, Phys. Rev. A, 46, 6920-6924 (1992).

Analytic approximations to the momentum moments of neutral atoms.
A.J. Thakkar and T. Koga, Int. J. Quant. Chem. Symp. 26, 291-298 (1992).

Calculating atomic and molecular properties using variational Monte Carlo methods.
S.A. Alexander, R.L. Coldwell, G. Aissing and A.J. Thakkar, Int. J. Quant. Chem. Symp. 26, 213-227 (1992).

Ab initio dispersion coefficients for interactions involving rare gas atoms.
A.J. Thakkar, H. Hettema and P.E.S. Wormer, J. Chem. Phys. 97, 3252-3256 (1992).

Constrained self-consistent-field wave functions with improved long-range behavior.
A.J. Thakkar, T. Koga, H. Matsuyama and E.F. Archibong, Int. J. Quant. Chem. 44, 985-995 (1992).

Weakly bound ground states in three-body Coulomb systems with unit charges.
A.M. Frolov and A.J. Thakkar, Phys. Rev. A, 46, 4418-4420 (1992).

Position moments linearly averaged over Hartree-Fock orbitals.
T. Koga, H. Matsuyama, and A.J. Thakkar, Phys. Rev. A, 43, 3299-3304 (1991).

Ab initio static polarizabilities and multipole moments of I2.
G. Maroulis and A.J. Thakkar, Mol. Phys. 73, 1235-1240 (1991).

Momentum space properties of the atoms from H through U.
W.M. Westgate, R.P. Sagar, A. Farazdel, V.H. Smith, Jr., A.M. Simas and A.J. Thakkar, Atom. Data Nucl. Data Tables, 48, 213-229 (1991).

Many-body perturbation theory calculation of the static hyperpolarizabilities and polarizabilities of Mg, Al+ and Ca.
E.F. Archibong and A.J. Thakkar, Phys. Rev. A, 44, 5478-5484 (1991).

Static hyperpolarizabilities and polarizabilities of linear polyynes.
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 95, 9060-9064 (1991).

A coupled cluster calculation of the quadrupole polarizability of CO.
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 92, 812-813 (1990).

Local density functional approximations and conjectured bounds for momentum moments.
A.J. Thakkar and W.A. Pedersen, Int. J. Quant. Chem. Symp. 24, 327-338 (1990).

How important is electron correlation for the hyperpolarizability of ethyne?
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 93, 652-656 (1990).

Momentum space properties of N2 : Improved configuration interaction calculations.
A.J. Thakkar and H. Tatewaki, Phys. Rev. A, 42, 1336-1345 (1990).

Polarizabilities and hyperpolarizabilities of carbon dioxide.
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 93, 4164-4171 (1990).

Hyperpolarizabilities and polarizabilities of Li- and B+: Finite-field coupled cluster calculations.
E.F. Archibong and A.J. Thakkar, Chem. Phys. Lett., 173, 579-584 (1990).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Polarizabilities and Hyperpolarizabilities of F2.
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 90, 366-370 (1989).

Hyperpolarizabilities and Polarizabilities of Neon: Discrepancy Between Theory and Experiment.
G. Maroulis and A.J. Thakkar, Chem. Phys. Lett. 156, 87-90 (1989).

Scattering of Fast Electrons and X-rays from Molecules: CH4 and C2H2.
A.N. Tripathi, V.H. Smith, Jr. and A.J. Thakkar, Int. J. Quant. Chem. 35, 869-885 (1989).

A coupled cluster calculation of hyperpolarizabilities and polarizabilities for Be.
A.J. Thakkar, Phys. Rev. A 40, 1130-1132 (1989).

Maclaurin expansions of the electron momentum densities of linear molecules.
A.J. Thakkar and W.A. Pedersen, Int. J. Quant. Chem. Symp. 23, 245-253 (1989).

Static Hyperpolarizabilities and Polarizabilities of Li.
G. Maroulis and A.J. Thakkar, J. Phys. B. 22, 2439-2446 (1989).

Modified Zero Momentum Energy Expression: A General Criterion for Assessing the Accuracy of Approximate Wave Functions.
T. Koga, K. Ohta and A.J. Thakkar, Phys. Rev. A. 37, 1411-1414 (1988).

Multipole Moments, Polarizabilities and Hyperpolarizabilities for N2 from Fourth-Order Many-Body Perturbation Theory Calculations.
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 88, 7623-7632 (1988); Erratum, J. Chem. Phys., 89, 6558 (1988).

Linear Integrability of Wave Functions.
T. Koga and A.J. Thakkar, Int. J. Quant. Chem. 34, 103-106 (1988).

Higher Dispersion Coefficients: Accurate Values for Hydrogen Atoms and Simple Estimates for Other Systems.
A.J. Thakkar, J. Chem. Phys. 89, 2092-2098 (1988).

Static Hyperpolarizabilities and Polarizabilities of Be: A Fourth-Order Moeller-Plesset Perturbation Theory Calculation.
G. Maroulis and A.J. Thakkar, J. Phys. B. 21, 3819-3831 (1988).

Quadrupole Polarizabilities and Hyperpolarizabilities of Kr and Xe from Fourth-Order Many-Body Perturbation Theory Calculations.
G. Maroulis and A.J. Thakkar, J. Chem. Phys. 89, 7320-7323 (1988).

Extracules, Intracules, Correlation Holes, Potentials, Coefficients and All That.
A.J. Thakkar, in "Density Matrices and Density Functionals", edited by R.M. Erdahl and V.H. Smith, Jr. (Reidel, Dordrecht, Holland, 1987), pp. 553-581.

Inter-relationships Between Various Representations of One-matrices and Related Densities: A Road Map and an Example.
A.J. Thakkar, A.C. Tanner and V.H. Smith, Jr. in "Density Matrices and Density Functionals", edited by R.M. Erdahl and V.H. Smith, Jr. (Reidel, Dordrecht, Holland, 1987), pp. 327-337.

Asymptotic Behavior of Atomic Momentals.
A.J. Thakkar, J. Chem. Phys. 86, 5060-5062 (1987).

Asymptotic Expansions of the Electron Momentum Densities of the Atoms From Hydrogen Through Lawrencium.
A.J. Thakkar, A.L. Wonfor and W.A. Pedersen, J. Chem. Phys. 87, 1212-1215 (1987).

More on Basis Set Quality Tests.
D.D. Robertson, V.H. Smith, Jr. and A.J. Thakkar, Int. J. Quant. Chem. 32, 427-434 (1987).

Coulomb Holes in the 23P and 21P States of Helium-like Ions.
A.J. Thakkar, J. Phys. B: Atom. Molec. Phys. 20, 3939-3945 (1987).

Scattering of Fast Electrons and X-rays from CO2 Molecules.
A.K. Jain, A.N. Tripathi, V.H. Smith, Jr. and A.J. Thakkar, Int. J. Quant. Chem. Symp. 21, 217-227 (1987).

Very Short-range Interatomic Potentials.
R.K. Pathak and A.J. Thakkar, J. Chem. Phys. 87, 2186-2190 (1987).

Quadrupole and Hexadecapole Moments for Molecular Nitrogen.
G. Maroulis and A.J. Thakkar, J. Phys. B: Atom. Molec. Phys. 20, L551-554 (1987).

Momentum Space Properties of N2.
A.J. Thakkar, J.W. Liu and G.C. Lie, Phys. Rev. A. 36, 5111-5117 (1987).

Moments of the Bethe Surface and Total Inelastic X-ray Scattering Cross Sections for H2.
B.S. Sharma and A.J. Thakkar, Phys. Rev. A. 36, 5151-5158 (1987).

What Do Kinetic Energy Anisotropies Tell Us About Chemical Bonding? I. Diatomic Hydrides.
B.S. Sharma and A.J. Thakkar, Int. J. Quant. Chem. 29, 323-332 (1986).

Moments of the Generalized Oscillator Strength Distribution and Total Inelastic X-ray-scattering Cross-sections for He and H-.
B.S. Sharma and A.J. Thakkar, J. Phys. B: Atom. Molec. Phys. 19, 1049-1062 (1986); Erratum, J. Phys. B, 20, 6171-6172 (1987).

What Do Kinetic Energy Anisotropies Tell Us About Chemical Bonding? II. First-row A2, AO, and AF Diatomics.
A.J. Thakkar, B.S. Sharma and T. Koga, J. Chem. Phys. 85, 2845-2849 (1986).

The Higher Order Electron-electron Coalescence Condition for the Intracule Function for States of Maximum Spin Multiplicity.
A.J. Thakkar, J. Chem. Phys. 84, 6830-6832 (1986).

Approximate Relationships Between Density Power Integrals, Moments of the Momentum Density, and Interelectronic Repulsions in Diatomic Molecules.
R.K. Pathak, B.S. Sharma and A.J. Thakkar, J. Chem. Phys. 85, 958-962 (1986).

The Quality of s-orbitals Determined by Least-squares Fitting and Constrained Variational Methods.
D.D. Robertson, V.H. Smith, Jr., A.M. Simas and A.J. Thakkar, Int. J. Quant. Chem. 30, 717-735 (1986).

Compton Profiles and Other Momentum Space Properties of N2.
A.J. Thakkar, J.W. Liu, and W.J. Stevens, Phys. Rev. A. 34, 4695-4703 (1986).

Relativistic Kinetic Energies and Mass-velocity Corrections in Diatomic Molecules.
A.J. Thakkar, J. Chem. Phys. 85, 4509-4514 (1986).

Substituent Effects in Alkynes and Cyanides: A Momentum Density Perspective.
A.M. Simas, V.H. Smith, Jr. and A.J. Thakkar, Can. J. Chem. 63, 1412-1417 (1985).

A Momentum Density Analysis of strong Hydrogen Bonding.
A.M. Simas, V.H. Smith, Jr. and A.J. Thakkar, J. Mol. Struct. (Theochem). 123, 221-229 (1985).

Gaussian vs. Slater Representations of d Orbitals: An Information Theoretic Appraisal Based on Both Position and Momentum Space Properties.
P.E. Regier, J. Fisher, B.S. Sharma and A.J. Thakkar, Int. J. Quant. Chem. 28, 429-449 (1985).

Momentum Space Properties of Two-electron Atoms.
P.E. Regier and A.J. Thakkar, J. Phys. B: Atom. Molec. Phys. 18, 3061-3071 (1985).

Sum Rules for Atomic Form Factors and Total X-ray Scattering Intensities.
A.J. Thakkar and T. Koga, J. Chem. Phys. 83, 747-749 (1985).

Correlation Energy Generating Potentials for Molecular Hydrogen.
B.S. Sharma and A.J. Thakkar, J. Chem. Phys. 83, 3577-3583 (1985).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

Molecular X-ray and Electron Scattering Intensities.
A.J. Thakkar, A.N. Tripathi and V.H. Smith, Jr., Phys. Rev. A 29, 1108-1113 (1984).

Two New Anisotropic Potential Energy Surfaces for N2-He. The Use of Hartree-Fock SCF Calculations and a Combining Rule for Anisotropic Long Range Dispersion Coefficients.
R.R. Fuchs, F.R.W. McCourt, A.J. Thakkar and F. Grein, J. Phys. Chem. 88, 2036-2045 (1984).

A Comparison of the Predictions of Various Model N2-He Potential Energy Surfaces with Experiment.
F.R. McCourt, R.R. Fuchs and A.J. Thakkar, J. Chem. Phys. 80, 5561-5567 (1984).

Approximate Solutions of the Momentum Space Integral Schrodinger Equation for Two-electron Atoms.
P.E. Regier and A.J. Thakkar, Phys. Rev. A 30, 30-34 (1984).

Anisotropic Electronic Intracule Densities for Diatomics.
A.J. Thakkar, A.N. Tripathi and V.H. Smith, Jr., Int. J. Quant. Chem. 26, 157-166 (1984).

Incoherent Scattering Factors.
A.J. Thakkar, J. Chem. Phys. 81, 1943-1946 (1984).

Charge Densities and Two-electron Intracules for the Low- Lying Excited States of the Helium-like Ions.
P.E. Regier and A.J. Thakkar, J. Phys. B: Atom. Molec. Phys. 17, 3391-3403 (1984).

Partial Wave Analysis of the Momentum Density.
A.J. Thakkar, A.M. Simas and V.H. Smith, Jr., J. Chem. Phys. 81, 2953-2961 (1984).

Bounding and Estimation of van der Waals Coefficients.
A.J. Thakkar, J. Chem. Phys. 81, 1919-1928 (1984).

Anisotropy of the Coulomb Hole in H2.
B.S. Sharma and A.J. Thakkar, J. Phys. B: Atom. Molec. Phys. 17, 3405-3416 (1984).

Partial Wave Analysis of the Momentum Densities of 14 Electron Diatomics.
A.M. Simas, V.H. Smith, Jr. and A.J. Thakkar, Int. J. Quant. Chem. Symposium 18, 385-392 (1984).

Interatomic Forces and Compton Profiles.
A.J. Thakkar, Int.J. Quant. Chem. 23, 227-234 (1983).

Bonding Effects on the Momentum Densities of Alkaline-earth Oxides.
B.S. Sharma, A.N. Tripathi and A.J. Thakkar, J. Chem. Phys. 79, 3164-3165 (1983).

On separation theorems for van der Waals Interactions.
A.C. Tanner, A.J. Thakkar and B. Linder, Chem. Phys. Letters 97, 37-40 (1983).

Discrete and Continuum Contributions to Multipole Polarizabilities and Shielding Factors of Hydrogen.
A.C. Tanner and A.J. Thakkar, Int. J. Quant. Chem. 24, 345-352 (1983).

Basis Set Quality. II. Information Theoretic Appraisal of Various s-orbitals.
A.M. Simas, A.J. Thakkar and V.H. Smith, Jr., Int. J. Quant. Chem. 24, 527-550 (1983).

Approximate Energy Relationships for Molecules.
A.J. Thakkar, J. Chem. Phys. 79, 523 (1983).

Correlations Between Average Atomic Numbers and Spectroscopic Constants of Diatomic Molecules.
R.F. Nalewajski and A.J. Thakkar, J. Phys. Chem. 87, 5361-5367 (1983).

Momentum Space Properties of Various Orbital Basis Sets Used in Quantum Chemical Calculations.
A.M. Simas, A.J. Thakkar and V.H. Smith, Jr., Int. J. Quant. Chem. 21, 419-429 (1982).

Comments on Inequalities Among Atomic Expectation Values.
A.J. Thakkar, J. Chem. Phys. 76, 747-748 (1982).

Intermolecular Forces Via Hybrid Hartree-Fock-SCF Plus Damped Dispersion (HFD) Energy Calculations. An Improved Spherical Model.
C. Douketis, G. Scoles, S. Marchetti, M. Zen and A.J. Thakkar, J. Chem. Phys. 76, 3057-3063 (1982).

Angular Correlation Coefficients for First Row Atoms.
A.J. Thakkar, Phys. Rev. A 25, 1820-1825 (1982).

Statistical Electron Correlation Coefficients for the Five Lowest States of the Helium-like Ions.
A.J. Thakkar and V.H. Smith, Jr. Phys. Rev. A 23, 473-478 (1981).

Internally Folded Densities.
A.J. Thakkar, A.M. Simas and V.H. Smith, Jr., Chem. Phys. 63, 175-183 (1981).

Electronic Extracule Densities.
A.J. Thakkar and N.J. Moore, Int. J. Quant. Chem. Symposium 15, 393-400 (1981).

The Generator Coordinate Method Applied to Variational Perturbation Theory. Multipole Polarizabilities, Spectral Sums and Dispersion Coefficients for Helium.
A.J. Thakkar, J. Chem. Phys. 75, 4496-4501 (1981).

Isotropic and Directional Compton Profiles for N2, CO and BF.
P. Kaijser, V.H. Smith, Jr. and A.J. Thakkar, Mol. Phys. 41, 1143-1151 (1980).

Extraction of Momentum Expectation Values from Compton Profiles.
A.J. Thakkar, A.M. Simas and V.H. Smith, Jr., Mol. Phys. 41, 1153-1162 (1980).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

The N-electron Zero-momentum Energy Expression: A Criterion for Assessing the Accuracy of Approximate Wavefunctions.
A.J. Thakkar and V.H. Smith, Jr., Phys. Rev. A 18, 841-844 (1978).

Model Studies of the Tamm-like and Field-sustained Surface States of Germanium.
A.J. Thakkar and M. Steslicka, Surface Science 74, 168-180 (1978).

Form Factors and Total Scattering Intensities for the Helium-like Ions from Explicitly Correlated Wavefunctions.
A.J. Thakkar and V.H. Smith, Jr., J. Phys. B 11, 3803-3820 (1978).

A Technique for Increasing the Utility of the Wigner-Kirkwood Expansion of the Second Virial Coefficient.
A.J. Thakkar, Mol. Phys. 36, 887-892 (1978).

A Suggestion Concerning Modification of the n(r)-6 Potential Model.
A.J. Thakkar and V.H. Smith, Jr., Mol Phys. 34, 597-599 (1977).

Compact and Accurate Integral Transform Wavefunctions. I. The 11S State of the Heliumlike Ions from H- through Mg 10+.
A.J. Thakkar and V.H. Smith, Jr., Phys. Rev. A 15, 1-15 (1977).

Compact and Accurate Integral Transform Wavefunctions. II. The 21S, 23S, 21P, and 23P States of the Heliumlike Ions from He through Mg10+.
A.J. Thakkar and V.H. Smith, Jr., Phys. Rev. A 15, 16-22 (1977).

Compact and Accurate Integral Transform Wavefunctions. III. Radially Correlated Wavefunctions for the Ground State of the Lithium Atom.
A.J. Thakkar and V.H. Smith, Jr., Phys. Rev. A. 15, 2143-2146 (1977).

Accurate Charge Densities and Two-electron Intracule Functions for the Helium-like Ions.
A.J. Thakkar and V.H. Smith, Jr., J. Chem. Phys. 67, 1191-1196 (1977).

Accurate Compton Profiles for the Hydrogen and Deuterium Molecules Including the Effects of Electron Correlation and Molecular Vibration and Rotation.
V.H. Smith, Jr., A.J. Thakkar, W.H. Henneker, J.W. Liu, B. Liu and R.E. Brown, J. Chem. Phys. 67, 3676-3682 (1977); Erratum J. Chem. Phys., 73, 4150 (1980).

Comments on Explicitly Correlated Wavefunctions for the Ground State of the Helium Atom.
A.J. Thakkar, Phys. Rev. A 16, 1740-1742 (1977).

Field-sustained Surface States.
M. Steslicka and A.J. Thakkar, J.Phys. C: Solid State Phys. 10, L659-662 (1977).

Mixed-pole Terms in the Anisotropy of the Long-range Interaction Coefficients for H2-He and H2-H2.
A.J. Thakkar, Chem. Phys. Letters 46, 453-456 (1977).

The Electron-electron Cusp Condition for the Spherical Average of the Intracule Matrix.
A.J. Thakkar and V.H. Smith, Jr., Chem. Phys. Letters 42, 476-481 (1976).



Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75

A New Analytic Approximation to Atomic Incoherent X-ray Scattering Intensities.
V.H. Smith, Jr., A.J. Thakkar and D.C. Chapman, Acta Crystallographica A 31, 391-392 (1975).

Molecular Interactions in Nitrogen and Oxygen.
A.J. Thakkar and V.H. Smith, Jr., Mol. Phys. 29, 731-744 (1975).

Analytic Approximations to the Vibrational Eigenvalues of the ST Potential.
A.J. Thakkar and V.H. Smith, Jr., Mol. Phys. 29, 1283-1285 (1975).

An Analysis of Energy Differences in Atomic Multiplets in Connection With the Inequality Formulation of Hund's Rules. I. Frozen Versus Relaxed SCF Orbitals and Energies.
J.P. Colpa, A.J. Thakkar, V.H. Smith, Jr. and P. Randle, Mol. Phys. 29, 1861-1875 (1975).

A New Generalized Expansion for the Potential Energy Curves of Diatomic Molecules.
A.J. Thakkar, J. Chem. Phys. 62, 1693-1701 (1975).

A Strategy for the Numerical Evaluation of Fourier Sine and Cosine Transforms to Controlled Accuracy.
A.J. Thakkar and V.H. Smith, Jr., Computer Phys. Comm. 10, 73-79 (1975).

Ring and Other Contributions to the Higher Virial Coefficients.
A.J. Thakkar and V.H. Smith, Jr., Computer Phys. Comm. 10, 80-85 (1975); Erratum, Computer Phys. Comm. 10, 438 (1975).

Atomic Interactions in the Heavy Noble Gases.
A.J. Thakkar and V.H. Smith, Jr., Mol. Phys. 27, 191-208 (1974).

Atomic Interactions in Neon and Helium.
A.J. Thakkar and V.H. Smith, Jr., Mol. Phys. 27, 593-604 (1974).

Comments on the 14-12-8-6 Potential Function.
R.E. Caligaris, O.H. Scalise, J.R. Grigera, V.H. Smith, Jr. and A.J. Thakkar, Can. J. Chem. 52, 2444-2448 (1974).

On a Representation of the Long-range Interatomic Interaction Potential.
A.J. Thakkar and V.H. Smith, Jr., J. Phys. B: Atom. Molec. Phys. 7, L321-325 (1974).

MIST: A New Interatomic Potential Function.
A.J. Thakkar and V.H. Smith, Jr., Chem. Phys. Letters 24, 157-161 (1974).

Natural Analysis of the 2S and 2P States of the Lithiumlike Ions.
V.H. Smith, Jr., R.E. Brown and A.J. Thakkar, Phys. Rev. A. 7, 1192-1194 (1973).

The Coming of the Computer Age to Organic Chemistry: Recent Approaches to Systematic Synthesis Analysis.
A.J. Thakkar, Topics in Current Chemistry 39, 3-18 (1973).

Fourier Transform of the Morse-Vdd potential.
V.H. Smith, Jr. and A.J. Thakkar, J. of Low Temperature Phys. 13, 331-335 (1973).

Examination of a New Intermolecular Potential Function.
V.H. Smith, Jr. and A.J. Thakkar, Chem. Phys. Letters 17, 274-276 (1972).


Years:|15-19|10-14|05-09|00-04|95-99|90-94|85-89|80-84|76-79|72-75