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Items: 1 to 20 of 78

1.

Lossless compression of wave function information using matrix factorization: A "gzip" for quantum chemistry.

Taylor PR.

J Chem Phys. 2013 Aug 21;139(7):074113. doi: 10.1063/1.4816769.

PMID:
23968078
2.

Tensor decomposition and vibrational coupled cluster theory.

Godtliebsen IH, Thomsen B, Christiansen O.

J Phys Chem A. 2013 Aug 15;117(32):7267-79. doi: 10.1021/jp401153q. Epub 2013 May 29.

PMID:
23662994
3.

A sparse matrix based full-configuration interaction algorithm.

Rolik Z, Szabados A, Surján PR.

J Chem Phys. 2008 Apr 14;128(14):144101. doi: 10.1063/1.2839304.

PMID:
18412417
4.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

Sugisaki K, Yamamoto S, Nakazawa S, Toyota K, Sato K, Shiomi D, Takui T.

J Phys Chem A. 2016 Aug 18;120(32):6459-66. doi: 10.1021/acs.jpca.6b04932. Epub 2016 Aug 8.

PMID:
27499026
5.
6.
7.

Context-based lossless and near-lossless compression of EEG signals.

Memon N, Kong X, Cinkler J.

IEEE Trans Inf Technol Biomed. 1999 Sep;3(3):231-8.

PMID:
10719487
8.

Analytic second derivatives for general coupled-cluster and configuration-interaction models.

Kállay M, Gauss J.

J Chem Phys. 2004 Apr 15;120(15):6841-8.

PMID:
15267583
9.

ECG data compression using truncated singular value decomposition.

Wei JJ, Chang CJ, Chou NK, Jan GJ.

IEEE Trans Inf Technol Biomed. 2001 Dec;5(4):290-9.

PMID:
11759835
10.

Numerical study on the spectroscopic ellipsometry of lamellar gratings made of lossless dielectric materials.

Watanabe K, Pistora J, Foldyna M, Postava K, Vlcek J.

J Opt Soc Am A Opt Image Sci Vis. 2005 Apr;22(4):745-51.

PMID:
15839282
11.

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

Casanova D, Slipchenko LV, Krylov AI, Head-Gordon M.

J Chem Phys. 2009 Jan 28;130(4):044103. doi: 10.1063/1.3066652.

PMID:
19191373
12.

Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

Nakatsuji H.

Acc Chem Res. 2012 Sep 18;45(9):1480-90. doi: 10.1021/ar200340j. Epub 2012 Jun 11. Review.

PMID:
22686372
13.

Accurate theoretical chemistry with coupled pair models.

Neese F, Hansen A, Wennmohs F, Grimme S.

Acc Chem Res. 2009 May 19;42(5):641-8. doi: 10.1021/ar800241t.

PMID:
19296607
14.

Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C(2) singlet states.

Purwanto W, Zhang S, Krakauer H.

J Chem Phys. 2009 Mar 7;130(9):094107. doi: 10.1063/1.3077920.

PMID:
19275396
15.
17.

Calculations on noncovalent interactions and databases of benchmark interaction energies.

Hobza P.

Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Review.

PMID:
22225511
18.
19.

Compression and reconstruction of sorted PET listmode data.

Vandenberghe S, Staelens S, Van de Walle R, Dierckx R, Lemahieu I.

Nucl Med Commun. 2005 Sep;26(9):819-25.

PMID:
16096586
20.

Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster method.

Hino O, Kinoshita T, Bartlett RJ.

J Chem Phys. 2004 Jul 15;121(3):1206-13.

PMID:
15260662

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