Refereed Publications

49 ``One-electron versus many-electron approaches for the intermolecular charge transfer: A benchmark study.'', J. Zhang and E. F. Valeev, Phys. Chem. Chem. Phys., submitted.

48 ``Scalar relativistic explicitly correlated R12 methods.'', F. A. Bischoff, E. F. Valeev, W. Klopper, and C. L. Janssen, J. Chem. Phys., submitted.

47 ``Explicitly correlated coupled-cluster methods.'', T. Shiozaki, E. F. Valeev, and S. Hirata, Ann. Rev. Comp. Chem., in press.

46 ``Universal perturbative explicitly-correlated basis set incompleteness correction.'', M. Torheyden and E. F. Valeev, J. Chem. Phys., 131, 171103 (2009).

45 ``Explicitly correlated combined coupled-cluster and perturbation methods.'', T. Shiozaki, E. F. Valeev, and S. Hirata, J. Chem. Phys., 131, 044118 (2009).

44 ``Is the adiabatic approximation sufficient to account for the post-Born-Oppenheimer effects on molecular electric dipole moments?'', S. L. Hobson, E. F. Valeev, A. G. Császár, and J. F. Stanton, Mol Phys., 107, 1153 (2009).

43 ``Higher-order explicitly-correlated coupled-cluster methods.'', T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, J. Chem. Phys., 130, 054101 (2009).

42 ``A combined theoretical and experimental study of the polymer inter-chain structure in poly(phenylene vinylene) derivatives.'', B. G. Sumpter, M. L. Drummond, W. A. Shelton, E. F. Valeev, and M. D. Barnes, Comput. Sci. Disc., 1, 015006 (2008).

41 ``Explicitly-correlated coupled-cluster singles and doubles (CCSD-R12) method based on complete diagrammatic equations.'', T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, J. Chem. Phys., 129, 071101 (2008).

40 ``Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: the CCSD(T)R12 model.'', E. F. Valeev and T. D. Crawford, J. Chem. Phys., 128, 244113 (2008).

39 ``Equations of explicitly-correlated coupled-cluster methods'', T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, Phys. Chem. Chem. Phys., 10, 3358 (2008).

38 ``Variational formulation of perturbative explicitly correlated coupled-cluster methods.'', M. Torheyden and E. F. Valeev, Phys. Chem. Chem. Phys., 10, 3410 (2008).

37 ``Components for Integral Evaluation in Quantum Chemistry'', J. P. Kenny, C. L. Janssen, E. F. Valeev, and T. L. Windus, J. Comp. Chem., 29, 562 (2008).

36 ``Coupled cluster methods with perturbative inclusion of explicitly correlated terms: A preliminary investigation.'', E. F. Valeev, Phys. Chem. Chem. Phys., 10, 106 (2008).

35 ``A new class of self-assembled molecular wires.'', B. G. Sumpter, V. Meunier, E. F. Valeev, A. J. Lampkins, H. Li, and R. K. Castellano, J. Phys. Chem. C, 111, 18921 (2007).

34 ``PSI3: An open-source ab initio electronic structure package.'', T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, and W. D. Allen, J. Comp. Chem., 28, 1610 (2007).

33 ``Combining explicitly correlated R12 and Gaussian geminal electronic structure theories.'', E. F. Valeev, J. Chem. Phys., 125, 244106 (2006).

32 ``The CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule.'', P. Barletta, S. V. Shirin, N. F. Zobov, O. L. Polyansky, J. Tennyson, E. F. Valeev, and A. G. Császár, J. Chem. Phys., 125, 204307 (2006).

31 ``Enabling new capabilities and insights from quantum chemistry by using component architectures.'', C. L. Janssen, J. P. Kenny, I. M. B. Nielsen, M. Krishnan, V. Gurumoorthi, E. F. Valeev, and T. L. Windus, J. Phys.: Conf. Ser., 46, 220 (2006).

30 ``R12 methods in explicitly correlated molecular electronic structure theory.'', W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev, Int. Rev. Phys. Chem., 25, 427 (2006).

29 ``The effect of electronic polarization on charge transport parameters in molecular organic semiconductors.'', E. F. Valeev, V. Coropceanu, D. A. da Silva Filho, S. Salman, J.-L. Brédas, J. Am. Chem. Soc., 128, 9882 (2006).

28 ``Explicitly correlated approaches for electronic structure computations.'', E. F. Valeev, Ann. Rep. Comp. Chem., 2, 15 (2006).

27 ``Precise two-electron correlation energies computed with imprecise Hartree-Fock orbitals.'', E. F. Valeev, Chem. Phys. Lett., 418, 333 (2006).

26 ``Analysis of the errors in explicitly correlated electronic structure theory.'', A. J. May, E. F. Valeev, R. Polly, and F. R. Manby, Phys. Chem. Chem. Phys., 7, 2710 (2005).

25 ``HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry.'', A. Tajti, P. G. Szalay, A. G. Császár, M. Kállay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vázquez, and J. F. Stanton, J. Chem. Phys., 121, 11599 (2004).

24 ``Improving on the resolution of the identity in linear R12 ab initio theories.'', E. F. Valeev, Chem. Phys. Lett., 395, 190 (2004).

23 ``Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set and massively parallel implementation.'', E. F. Valeev and C. L. Janssen, J. Chem. Phys., 121, 1214 (2004).

22 ``The electron and nuclear orbitals model: current challenges and future prospects.'', A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, Mol. Phys., 102, 111 (2004).

21 ``A comparison of one-particle basis set completeness, higher-order electron correlation, relativistic effects, and adiabatic corrections for spectroscopic constants of BH, CH+, and NH'', B. Temelso, E. F. Valeev, and C. D. Sherrill, J. Phys. Chem. A, 108, 3068 (2004).

20 ``On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies.'', E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Sherrill, and H. F. Schaefer III, J. Chem. Phys., 118, 8594 (2003).

19 ``The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation.'', E. F. Valeev and C. D. Sherrill, J. Chem. Phys., 118, 3921 (2003).

18 ``Estimates of the ab initio limit for pi-pi interactions: The benzene dimer.'', M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, J. Am. Chem. Soc., 124, 10887 (2002).

17 ``The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation.'', M. L. Abrams, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, J. Phys. Chem. A, 106, 2671 (2002).

16 ``Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses.'', G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, and M. Quack, J. Chem. Phys., 116, 690 (2002).

15 ``Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid.'', S. S. Wesolowski, N. R. Brinkmann, E. F. Valeev, H. F. Schaefer III, M. P. Repasky, and W. L. Jorgensen, J. Chem. Phys., 116, 112 (2002).

14 ``Interlocking triplet electronic states of isocyanic acid: sources of nonadiabatic photofragmentation dynamics.'', E. F. Valeev, W. D. Allen, H. F. Schaefer III, A. G. Császár, and A. L. East, J. Phys. Chem. A, 105, 2716 (2001).

13 ``The MP2 contribution to the barrier to linearity of water.'', E. F. Valeev, W. D. Allen, H. F. Schaefer III, and A. G. Császár, , J. Chem. Phys., 114, 2875 (2001).

12 ``Evaluation of some non-standard two-electron integrals in Cartesian environment.'', E. F. Valeev and H. F. Schaefer III, J. Chem. Phys., 113, 3990 (2000).

11 ``The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium.'', S. S. Wesolowski, E. F. Valeev, R. A. King, V. Baranovski, and H. F. Schaefer III, Mol. Phys., 98, 1227 (2000).

10 ``C60 complexes with dianthracene and triptycene: synthesis and crystal structures.'', D. V. Konarev, Y. V. Zubavichus, E. F. Valeev, Y. L. Slovokhotov, Y. M. Shul'ga, and R. N. Lyubovskaya, Synth. Metals, 103, 2364 (1999).

9 ``Is F3+ viable? A high-level ab initio comparison of F3+ and Cl3+.'', E. F. Valeev, H. M. Botee, and H. F. Schaefer III, J. Chem. Phys., 109, 1772 (1998).

8 ``The protonated water dimer : Brueckner methods remove the spurious C1 symmetry minimum.'', E. F. Valeev and H. F. Schaefer III, J. Chem. Phys., 108, 7197 (1998).

7 ``C60-bromobenzene solvate: Crystallographic and thermochemical studies and their relationship to C60 solubility in bromobenzene.'', M. V. Korobov, A. L. Mirakian, N. V. Avramenko, E. F. Valeev, I. S. Neretin, Y. L. Slovokhotov, A. L. Smith, G. Olofsson, R. S. Ruoff, J. Phys. Chem. B, 102, 3712 (1998).

6 ``Molecular complex of C60 with the concave aromatic donor dianthracene: Synthesis, crystal structure and some properties.'', D. V. Konarev, E. F. Valeev, Y. L. Slovokhotov, Y. M. Shul'ga, and R. N. Lyubovskaya, J. Chem. Res., S, 442 (1997).

5 ``A series of new molecular complexes C60(S4N4)2-x(C6H6)x: Synthesis, X-ray study of crystal structure and structural disorder.'', D. V. Konarev, E. F. Valeev, Y. L. Slovokhotov, and R. N. Lyubovskaya, J. Phys. Chem. Solids, 58, 1865 (1997).

4 ``Synthesis, crystal structure and some properties of charge transfer complex of C60 with asymmetric donor TMDTDM-TTF.'', D. V. Konarev, E. F. Valeev, Y. L. Slovokhotov, Y. M. Shulga, O. S. Roschupkina, and R. N. Lyubovskaya, Synth. Metals, 88, 85 (1997).

3 ``The elementary reaction of quartet methylidyne (CH) with methane.'', C. B. Kellogg, E. F. Valeev, J. M. Galbraith, J. E. Fowler, and H. F. Schaefer III, Mol. Phys., 89, 1695 (1996).

2 ``Molecular and crystal structures of C60 derivatives: CSD statistics and theoretical modeling.'', Y. L. Slovokhotov, I. V. Moskaleva, V. I. Shilnikov, E. F. Valeev, Y. N. Novikov, A. I. Yanovsky, and Y. T. Struchkov, Molecular Crystals and Liquid Crystals Science and Technolody, Sect. C - Molecular Materials, 8, 117 (1996).

1 ``EXAFS study of the M0.5(OH)x(H2O)yMoS2 intercalated complexes.'', E. F. Valeev, Y. V. Zubavichus, Y. L. Slovokhotov, A. S. Golub, G. A. Protsenko, and Y. N. Novikov, Physica B, 209, 569 (1994).

3 ``Eclectic Electronic-Structure Methods'', S. Hirata, T. Shiozaki, E. F. Valeev, and M. Nooijen, in Recent Advances in Coupled-Cluster Methods: Theory and Application, J. Pittner, P. Carsky, and J. Paldus (Eds.), Springer, 2009.

2 ``Approximations in R12 theory'', E. F. Valeev, in Explicitly Correlated Wavefunctions, E. A. G. Armour, J. Tennyson, and J. Franz (Eds.), Collaborative Computational Project on Continuum States of Atoms and Molecules (CCP2), University of Nottingham, Nottingham, U.K, 2006.

1 ``The past, present, and future of quantum chemistry.'', T. D. Crawford, S. S. Wesolowski, E. F. Valeev, R. A. King, M. L. Leininger, and H.F. Schaefer III, in Chemistry for the 21st Century, E. Keinan, I. Schechter (Eds.), Wiley-VCH (Weinheim), 2001.