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MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD IterationSEDLAK, Robert; RILEY, Kevin E; EZAC, Jan R et al.ChemPhysChem (Print). 2013, Vol 14, Num 4, pp 698-707, issn 1439-4235, 10 p.Article

On the use of the Laplace transform in local correlation methodsKATS, Danylo; USVYAT, Denis; SCHÜTZ, Martin et al.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 23, pp 3430-3439, issn 1463-9076, 10 p.Article

Global and local optimization of auxiliary basis sets for RI-MP2 calculationsPALANGSUNTIKUL, Rungtiva; POLLY, Robert; HARTKE, Bernd et al.PCCP. Physical chemistry chemical physics (Print). 2004, Vol 6, Num 24, pp 5456-5462, issn 1463-9076, 7 p.Article

Accurate calculation of the binding energy of the water dimerYI-BO WANG; FU-MING TAO; YUH-KANG PAN et al.Journal of molecular structure. Theochem. 1994, Vol 309, Num 3, pp 235-239, issn 0166-1280Article

Pterin 1H-3H tautomerism and its possible relevance to the binding of folate to dihydrofolate reductaseSCHWALBE, C. H; LOWIS, D. R; RICHARDS, W. G et al.Journal of the Chemical Society. Chemical communications. 1993, Num 15, pp 1199-1200, issn 0022-4936Article

Scaling factors for obtaining fundamental vibrational frequencies and zero-point energies from HF/6-31G* and MP2/6-31G* harmonic frequenciesPOPLE, J. A; SCOTT, A. P; MING WAH WONG et al.Israel journal of chemistry. 1993, Vol 33, Num 3, pp 345-350, issn 0021-2148Article

Fifth-order Møller-Plesset perturbation theory : comparison of existing correlation methods and implementation of new methods correct to fifth orderRAGHAVACHARI, K; POPLE, J. A; REPLOGLE, E. S et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5579-5586, issn 0022-3654Conference Paper

A London-type formula for the dispersion interactions of endohedral A@B systemsPYYKKÖ, Pekka; CONG WANG; STRAKA, Michal et al.PCCP. Physical chemistry chemical physics (Print). 2007, Vol 9, Num 23, pp 2954-2958, issn 1463-9076, 5 p.Article

Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to KrHÄTTIG, Christof.PCCP. Physical chemistry chemical physics (Print). 2005, Vol 7, Num 1, pp 59-66, issn 1463-9076, 8 p.Article

Nuclear quadrupole coupling constants in NH4ClHALKIER, A; JASZUNSKI, M; JØRGENSEN, P et al.PCCP. Physical chemistry chemical physics (Print). 1999, Vol 1, Num 18, pp 4165-4168, issn 1463-9076Article

Computation of second-order correlation energies using a finite element method for atoms with d electronsFLORES, J. R; REDONDO, P.Journal of physics. B. Atomic, molecular and optical physics (Print). 1993, Vol 26, Num 15, pp 2251-2261, issn 0953-4075Article

Use of molecular symmetry in two-electron integral transformation: an MP2 program compatible with HONDO 5CARSKY, P; HESS, B. A. JR; SCHAAD, L. J et al.Journal of computational chemistry. 1984, Vol 5, Num 3, pp 280-287, issn 0192-8651Article

Synthesis and structural investigation of internally coordinated α-amidoboronic acidsLAI, Jack H; YUXIN LIU; WENGEN WU et al.Journal of organic chemistry. 2006, Vol 71, Num 2, pp 512-519, issn 0022-3263, 8 p.Article

On the existence of uncharged molecules with a pyramidally coordinated carbon : The cases of pentacyclo[4.3.0.02,9.03,8.07,9]- non-4-ene andheptacyclo- [7.6.0.01,5.05,15.06,14.010,14.010,15]pentadecaneMIEUSSET, Jean-Luc; BRINKER, Udo H.Journal of organic chemistry. 2005, Vol 70, Num 25, pp 10572-10575, issn 0022-3263, 4 p.Article

On the acceleration of convergence of many-body perturbation theory. I: General theoryDIETZ, K; SCHMIDT, C; WARKEN, M et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 1993, Vol 26, Num 13, pp 1885-1896, issn 0953-4075Article

Structure and bonding in diphosphanylcarbenes. An ab initio investigationTREUTLER, O; AHLRICHS, R; SOLEILHAVOUP, M et al.Journal of the American Chemical Society. 1993, Vol 115, Num 19, pp 8788-8792, issn 0002-7863Article

Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+SZCZESNIAK, M. M; SCHEINER, S.Collection of Czechoslovak chemical communications. 1988, Vol 53, Num 10, pp 2214-2229, issn 0010-0765Article

Proof of a conjecture by Dacre on the symmetry of two-electron integralsSCHAAD, L. J; WILSON, D. J; HESS, B. A. JR et al.Chemical physics letters. 1984, Vol 105, Num 4, pp 433-434, issn 0009-2614Article

Quantum mechanical study of secondary structure formation in protected dipeptidesSARIC, A; HRENAR, T; MALIS, M et al.PCCP. Physical chemistry chemical physics (Print). 2010, Vol 12, Num 18, pp 4678-4685, issn 1463-9076, 8 p.Article

Rapid Prediction of the Hydrogen Bond Cooperativity in N-methylacetamide ChainsJIANG, Xiao-Nan; WANG, Chang-Sheng.ChemPhysChem (Print). 2009, Vol 10, Num 18, pp 3330-3336, issn 1439-4235, 7 p.Article

An accurate determination of three-body intermolecular forces in the helium trimerFU-MING TAO.Chemical physics letters. 1994, Vol 227, Num 4-5, pp 401-404, issn 0009-2614Article

Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamerHEAD-GORDON, M; HEAD-GORDON, T.Chemical physics letters. 1994, Vol 220, Num 1-2, pp 122-128, issn 0009-2614Article

Reconsideration of the stereoelectronic effect in oxyphosphorane speciesUCHIMARU, T; TSUZUKI, S; STORER, J. W et al.Journal of organic chemistry. 1994, Vol 59, Num 7, pp 1835-1843, issn 0022-3263Article

Similarity of atoms in moleculesCIOSLOWSKI, J; NANAYAKKARA, A.Journal of the American Chemical Society. 1993, Vol 115, Num 24, pp 11213-11215, issn 0002-7863Article

A constant-denominator perturbation theory using circulant orbitalsMIN-BO CHEN; PARR, R. G.International journal of quantum chemistry. 1985, Vol 27, Num 6, pp 731-741, issn 0020-7608Article

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