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678 related items for PubMed ID: 18412442

  • 1. Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller-Plesset perturbation theory.
    Chaudhuri RK, Freed KF, Chattopadhyay S, Sinha Mahapatra U.
    J Chem Phys; 2008 Apr 14; 128(14):144304. PubMed ID: 18412442
    [Abstract] [Full Text] [Related]

  • 2. Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems.
    Chattopadhyay S, Chaudhuri RK, Mahapatra US.
    J Chem Phys; 2008 Dec 28; 129(24):244108. PubMed ID: 19123496
    [Abstract] [Full Text] [Related]

  • 3. Improved virtual orbital multireference Møller-Plesset study of the ground and excited electronic states of protonated acetylene, C2H3+.
    Chaudhuri RK, Freed KF.
    J Chem Phys; 2008 Aug 07; 129(5):054308. PubMed ID: 18698901
    [Abstract] [Full Text] [Related]

  • 4. Geometry optimization using improved virtual orbitals: a complete active space numerical gradient approach.
    Chaudhuri RK, Freed KF.
    J Chem Phys; 2007 Mar 21; 126(11):114103. PubMed ID: 17381192
    [Abstract] [Full Text] [Related]

  • 5. Application of an efficient multireference approach to free-base porphin and metalloporphyrins: ground, excited, and positive ion states.
    Chaudhuri RK, Freed KF, Chattopadhyay S, Mahapatra US.
    J Chem Phys; 2011 Aug 28; 135(8):084118. PubMed ID: 21895170
    [Abstract] [Full Text] [Related]

  • 6. Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method.
    Chattopadhyay S, Chaudhuri RK, Freed KF.
    J Phys Chem A; 2011 Apr 28; 115(16):3665-78. PubMed ID: 20586459
    [Abstract] [Full Text] [Related]

  • 7. Computational investigation of the conrotatory and disrotatory isomerization channels of bicyclo[1.1.0]butane to buta-1,3-diene: a completely renormalized coupled-cluster study.
    Kinal A, Piecuch P.
    J Phys Chem A; 2007 Feb 01; 111(4):734-42. PubMed ID: 17249766
    [Abstract] [Full Text] [Related]

  • 8. Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method.
    Chaudhuri RK, Chattopadhyay S, Mahapatra US, Freed KF.
    J Chem Phys; 2010 Jan 21; 132(3):034105. PubMed ID: 20095726
    [Abstract] [Full Text] [Related]

  • 9. State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2.
    Chattopadhyay S, Chaudhuri RK, Mahapatra US.
    J Comput Chem; 2015 May 05; 36(12):907-25. PubMed ID: 25740004
    [Abstract] [Full Text] [Related]

  • 10. Intruder state avoidance multireference Møller-Plesset perturbation theory.
    Witek HA, Choe YK, Finley JP, Hirao K.
    J Comput Chem; 2002 Jul 30; 23(10):957-65. PubMed ID: 12116401
    [Abstract] [Full Text] [Related]

  • 11. Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian.
    Piecuch P, Włoch M.
    J Chem Phys; 2005 Dec 08; 123(22):224105. PubMed ID: 16375468
    [Abstract] [Full Text] [Related]

  • 12. Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital multireference approach.
    Chaudhuri RK, Hammond JR, Freed KF, Chattopadhyay S, Mahapatra US.
    J Chem Phys; 2008 Aug 14; 129(6):064101. PubMed ID: 18715045
    [Abstract] [Full Text] [Related]

  • 13. High-performance ab initio density matrix renormalization group method: applicability to large-scale multireference problems for metal compounds.
    Kurashige Y, Yanai T.
    J Chem Phys; 2009 Jun 21; 130(23):234114. PubMed ID: 19548718
    [Abstract] [Full Text] [Related]

  • 14. Theoretical study on electronic and spin structures of [Fe2S2](2+,+) cluster: reference interaction site model self-consistent field (RISM-SCF) and multireference second-order Møller-Plesset perturbation theory (MRMP) approach.
    Higashi M, Kato S.
    J Phys Chem A; 2005 Nov 03; 109(43):9867-74. PubMed ID: 16833302
    [Abstract] [Full Text] [Related]

  • 15. Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking.
    Bochevarov AD, Temelso B, Sherrill CD.
    J Chem Phys; 2006 Aug 07; 125(5):054109. PubMed ID: 16942205
    [Abstract] [Full Text] [Related]

  • 16. The electronic structure and energetics of V(+)-benzene half-sandwiches of different multiplicities: Comparative multireference and single-reference theoretical study.
    Polestshuk PM, Dem'yanov PI, Ryabinkin IG.
    J Chem Phys; 2008 Aug 07; 129(5):054307. PubMed ID: 18698900
    [Abstract] [Full Text] [Related]

  • 17. Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.
    Chattopadhyay S, Chaudhuri RK, Freed KF.
    Phys Chem Chem Phys; 2011 Apr 28; 13(16):7514-23. PubMed ID: 21423953
    [Abstract] [Full Text] [Related]

  • 18. New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states.
    Kowalski K, Piecuch P.
    J Chem Phys; 2004 Jan 22; 120(4):1715-38. PubMed ID: 15268302
    [Abstract] [Full Text] [Related]

  • 19. Extensive generalization of renormalized coupled-cluster methods.
    Kowalski K, Piecuch P.
    J Chem Phys; 2005 Feb 15; 122(7):074107. PubMed ID: 15743221
    [Abstract] [Full Text] [Related]

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