Items where Author is "Kristyán, Sándor"

Tálas, Emília and Szőllősi, György and Kristyán, Sándor and Németh, Csaba and Firkala, Tamás and Mink, János and Mihály, Judith (2021) Surface enhanced Raman spectroscopic (SERS) behavior of phenylpyruvates used in heterogeneous catalytic asymmetric cascade reaction. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 260. ISSN 1386-1425

Kristyán, Sándor (2020) Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrödinger equation. In: AIP Conference Proceedings. American Institute of Physics, p. 420006. ISBN 978-0-7354-4025-8

Kristyán, Sándor (2020) Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= RC1-nRD1-m, RC1-nr12-m, r12-nr13-m. In: AIP Conference Proceedings. American Institute of Physics, p. 420007. ISBN 978-0-7354-4025-8

Kristyán, Sándor (2020) Solving the non-relativistic electronic Schrödinger equation with switching the electron-electron Coulomb integrals off and on. In: AIP Conference Proceedings. American Institute of Physics, p. 420005. ISBN 978-0-7354-4025-8

Kristyán, Sándor (2019) Numerical evaluation of Coulomb integrals for 1, 2 ans 3-electron distance operators, RC1-Nrd1-M, RC1-Nr12-M and R12-Nr13-M with real (N, M) and the Descartes product of 3 dimension common density functional numerical integration scheme. In: Proceedings of the International Conference on Numerical Analysis and Applied Mathematics (ICNAAM-2018). AIP Conference Proceedings, 2116 (1). AIP Publishing, College Park (MD), pp. 1-6. ISBN 978-0-7354-1854-7

Kristyán, Sándor (2019) Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field. In: Proceedings of the International Conference on Numerical Analysis and Applied Mathematics (ICNAAM-2018). AIP Conference Proceedings, 2116 (1). AIP Publishing, College Park (MD), pp. 1-6. ISBN 978-0-7354-1854-7

Kristyán, Sándor (2019) Single determinant basis set for the non-relativistic electronic Schrödinger equation using the coupling strength parameter generalized Brillouin Theorem. In: Proceedings of the International Conference on Numerical Analysis and Applied Mathematics (ICNAAM-2018). AIP Conference Proceedings, 2116 (1). AIP Publishing, College Park (MD), pp. 1-6. ISBN 978-0-7354-1854-7

Kristyán, Sándor (2018) Analytic evaluation for integrals of product Gaussians with different moments of distance operators (RC1-nRD1-m, RC1-nr12-m and r12-n r13-m with n, m=0,1,2), useful in Coulomb integrals for one, two and three-electron operators. In: INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS (ICNAAM 2017), 2017.09.25-2017.09.30, Thessaloniki.

Kristyán, Sándor (2018) Note on the cardinality difference between primes and twin primes and its impact on function x/ln(x) in prime number theorem. In: INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS (ICNAAM 2017), 2017.09.25-2017.09.30, Thessaloniki.

Bóta, Attila and Wacha, András and Varga, Zoltán and Szigyártó, Imola Csilla and Kristyán, Sándor and Lőrincz, András and Szabó, Pál and Kálmán, Miklós and Naszályi-Nagy, Lívia and Mihály, Judith (2018) Role of oligo(malic acid) on the formation of unilamellar vesicles. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 532. pp. 782-789. ISSN 0021-9797

Firkala, Tamás and Tálas, Emília and Kristyán, Sándor and Szőllősi, György and Drotár, Eszter and Mihály, Judith (2015) Surface enhanced Raman spectroscopic (SERS) behavior of substituted propenoic acids used in heterogeneous catalytic asymmetric hydrogenation. JOURNAL OF RAMAN SPECTROSCOPY, 46 (11). pp. 1102-1109. ISSN 0377-0486

Kristyán, Sándor (2014) Reformulation of the Gaussian error propagation for a mixture of dependent and independent variables. PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING, 58. pp. 49-52. ISSN 0324-5853

Firkala, Tamás and Tálas, Emília and Mihály, Judith and Imre, Timea and Kristyán, Sándor (2013) Specific behavior of the p-aminothiophenol - Silver sol system in their Ultra-Violet-Visible (UV-Visible) and Surface Enhanced Raman (SERS) spectra. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 410. pp. 59-66. ISSN 0021-9797

Kristyán, Sándor (2013) Theory of variational calculation with a scaling correct moment functional to solve the electronic schrodinger equation directly for ground state one-electron density and electronic energy. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113 (10). pp. 1479-1492. ISSN 0020-7608

Berényi, Szilvia and Mihály, Judith and Kristyán, Sándor and Naszályi Nagy, Lívia and Telegdi, Judit and Bóta, Attila (2013) Thermotropic and structural effects of poly(malic acid) on fully hydrated multilamellar DPPC–water systems. Biochimica et Biophysica Acta (BBA) - Biomembranes, 1828 (2). pp. 661-669. ISSN 0005-2736

Kristyán, Sándor (2013) Variational calculation with general density functional to solve the electronic Schrödinger equation directly for ground state. JOURNAL OF THEORETICAL AND APPLIED PHYSICS (IRANIAN PHYSICAL JOURNAL), 7. ISSN 1735-9325

Kristyán, Sándor (2010) Kohn-Sham formalizmustól eltérő (hatványsoros) sűrűség funkcionál algoritmus kidolgozása kémiai potenciálfelületek vizsgálatára. = Non Kohn-Sham formalism density functional algorithm (using power series) for calculating chemical potential energy surfaces. Project Report. OTKA.

Margitfalvi, József and Borbáth, Irina Jevgenyjevna and Gobölös, Sándor and Hegedűs, Mihály and Kristyán, Sándor and Tálas, Emília and Tompos, András (2007) Fémion-fémnanoklaszter aktívhely együttesek. Képződésük, szerkezetük és katalitikus sajátságuk felderítése = Metallic ion-metal nanocluster active site ensembles: Investigation of their formation, structure and catalytic properties. Project Report. OTKA.