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Items: 29

1.

Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.

Nachtigallová D, Antalík A, Lo R, Sedlák R, Manna D, Tuček J, Ugolotti J, Veis L, Legeza Ö, Pittner J, Zbořil R, Hobza P.

Chemistry. 2020 Feb 3;26(7):1691. doi: 10.1002/chem.201905698. Epub 2020 Jan 21. No abstract available.

PMID:
32011064
2.

Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen).

Antalík A, Veis L, Brabec J, Demel O, Legeza Ö, Pittner J.

J Chem Phys. 2019 Aug 28;151(8):084112. doi: 10.1063/1.5110477.

PMID:
31470730
3.

Dynamical Topological Quantum Phase Transitions in Nonintegrable Models.

Hagymási I, Hubig C, Legeza Ö, Schollwöck U.

Phys Rev Lett. 2019 Jun 28;122(25):250601. doi: 10.1103/PhysRevLett.122.250601.

PMID:
31347875
4.

Quantum information-based analysis of electron-deficient bonds.

Brandejs J, Veis L, Szalay S, Barcza G, Pittner J, Legeza Ö.

J Chem Phys. 2019 May 28;150(20):204117. doi: 10.1063/1.5093497.

PMID:
31153207
5.

Imaging the electronic Wigner crystal in one dimension.

Shapir I, Hamo A, Pecker S, Moca CP, Legeza Ö, Zarand G, Ilani S.

Science. 2019 May 31;364(6443):870-875. doi: 10.1126/science.aat0905.

PMID:
31147516
6.

Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer.

Faulstich FM, Máté M, Laestadius A, Csirik MA, Veis L, Antalik A, Brabec J, Schneider R, Pittner J, Kvaal S, Legeza Ö.

J Chem Theory Comput. 2019 Apr 9;15(4):2206-2220. doi: 10.1021/acs.jctc.8b00960. Epub 2019 Mar 13.

7.

Elucidating cation-cation interactions in neptunyl dications using multi-reference ab initio theory.

Łachmańska A, Tecmer P, Legeza Ö, Boguslawski K.

Phys Chem Chem Phys. 2019 Jan 2;21(2):744-759. doi: 10.1039/c8cp04267e.

PMID:
30547171
8.

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.

Nachtigallová D, Antalík A, Lo R, Sedlák R, Manna D, Tuček J, Ugolotti J, Veis L, Legeza Ö, Pittner J, Zbořil R, Hobza P.

Chemistry. 2018 Sep 12;24(51):13413-13417. doi: 10.1002/chem.201803380. Epub 2018 Aug 29. Erratum in: Chemistry. 2020 Feb 3;26(7):1691.

PMID:
30088667
9.

The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies.

Veis L, Antalík A, Legeza Ö, Alavi A, Pittner J.

J Chem Theory Comput. 2018 May 8;14(5):2439-2445. doi: 10.1021/acs.jctc.8b00022. Epub 2018 Apr 5.

PMID:
29570291
10.

T3NS: Three-Legged Tree Tensor Network States.

Gunst K, Verstraete F, Wouters S, Legeza Ö, Van Neck D.

J Chem Theory Comput. 2018 Apr 10;14(4):2026-2033. doi: 10.1021/acs.jctc.8b00098. Epub 2018 Mar 9.

PMID:
29481743
11.

The correlation theory of the chemical bond.

Szalay S, Barcza G, Szilvási T, Veis L, Legeza Ö.

Sci Rep. 2017 May 22;7(1):2237. doi: 10.1038/s41598-017-02447-z.

12.

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2.

Boguslawski K, Réal F, Tecmer P, Duperrouzel C, Gomes AS, Legeza Ö, Ayers PW, Vallet V.

Phys Chem Chem Phys. 2017 Feb 8;19(6):4317-4329. doi: 10.1039/c6cp05429c.

PMID:
28116368
13.

Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

Veis L, Antalík A, Brabec J, Neese F, Legeza Ö, Pittner J.

J Phys Chem Lett. 2017 Jan 5;8(1):291. doi: 10.1021/acs.jpclett.6b02912. Epub 2016 Dec 21. No abstract available.

PMID:
28001413
14.

Fermionic Orbital Optimization in Tensor Network States.

Krumnow C, Veis L, Legeza Ö, Eisert J.

Phys Rev Lett. 2016 Nov 18;117(21):210402. Epub 2016 Nov 18.

PMID:
27911544
15.

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.

Veis L, Antalík A, Brabec J, Neese F, Legeza Ö, Pittner J.

J Phys Chem Lett. 2016 Oct 20;7(20):4072-4078. doi: 10.1021/acs.jpclett.6b01908. Epub 2016 Oct 3. Erratum in: J Phys Chem Lett. 2017 Jan 5;8(1):291.

PMID:
27682626
16.

Hückel-Hubbard-Ohno modeling of π-bonds in ethene and ethyne with application to trans-polyacetylene.

Timár M, Barcza G, Gebhard F, Veis L, Legeza Ö.

Phys Chem Chem Phys. 2016 Jul 28;18(28):18835-45. doi: 10.1039/c6cp00726k. Epub 2016 Jun 27.

PMID:
27348188
17.

On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments.

Fertitta E, Paulus B, Barcza G, Legeza Ö.

J Chem Phys. 2015 Sep 21;143(11):114108. doi: 10.1063/1.4930861.

PMID:
26395688
18.

Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems.

Murg V, Verstraete F, Schneider R, Nagy PR, Legeza Ö.

J Chem Theory Comput. 2015 Mar 10;11(3):1027-36.

19.

Communication: four-component density matrix renormalization group.

Knecht S, Legeza Ö, Reiher M.

J Chem Phys. 2014 Jan 28;140(4):041101. doi: 10.1063/1.4862495.

PMID:
25669492
20.

Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds.

Mottet M, Tecmer P, Boguslawski K, Legeza Ö, Reiher M.

Phys Chem Chem Phys. 2014 May 21;16(19):8872-80. doi: 10.1039/c4cp00277f.

PMID:
24682225
21.

Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO.

Tecmer P, Boguslawski K, Legeza Ö, Reiher M.

Phys Chem Chem Phys. 2014 Jan 14;16(2):719-27. doi: 10.1039/c3cp53975j.

PMID:
24263815
22.

Orbital Entanglement in Bond-Formation Processes.

Boguslawski K, Tecmer P, Barcza G, Legeza Ö, Reiher M.

J Chem Theory Comput. 2013 Jul 9;9(7):2959-73. doi: 10.1021/ct400247p. Epub 2013 Jun 4.

PMID:
26583979
23.

Entanglement Measures for Single- and Multireference Correlation Effects.

Boguslawski K, Tecmer P, Legeza Ö, Reiher M.

J Phys Chem Lett. 2012 Nov 1;3(21):3129-35. doi: 10.1021/jz301319v. Epub 2012 Oct 12.

PMID:
26296018
24.

Accurate ab Initio Spin Densities.

Boguslawski K, Marti KH, Legeza O, Reiher M.

J Chem Theory Comput. 2012 Jun 12;8(6):1970-1982. Epub 2012 Apr 26.

25.

Entropic analysis of quantum phase transitions from uniform to spatially inhomogeneous phases.

Legeza O, Sólyom J, Tincani L, Noack RM.

Phys Rev Lett. 2007 Aug 24;99(8):087203. Epub 2007 Aug 24.

PMID:
17930977
26.

Two-site entropy and quantum phase transitions in low-dimensional models.

Legeza O, Sólyom J.

Phys Rev Lett. 2006 Mar 24;96(11):116401. Epub 2006 Mar 21.

PMID:
16605844
27.

Accuracy of the density-matrix renormalization-group method.

Legeza Ö, Fáth G.

Phys Rev B Condens Matter. 1996 Jun 1;53(21):14349-14358. No abstract available.

PMID:
9983233
28.

Metallic conductivity and metal-insulator transition in (AC60)n (A=K, Rb, and Cs) linear polymer fullerides.

Bommeli F, Degiorgi L, Wachter P, Legeza Ö, Jánossy A, Oszlanyi G, Chauvet O, Forro L.

Phys Rev B Condens Matter. 1995 May 15;51(20):14794-14797. No abstract available.

PMID:
9978430
29.

[Morphologic changes in the hypothalamus in systemic lupus erythematosus].

Tolubaev NS, Legeza OA, Savich VI.

Vrach Delo. 1987 Jun;(6):82-4. Russian. No abstract available.

PMID:
3630089

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