Spectroscopy Laboratory

Contact: 1111 Budapest, Budafoki út 8. MFsz
Website: link
Focal points and main thrusts of research: Quantum chemistry
Molecular modeling
Introduction: Research in spectroscopy and theoretical chemistry has been carried out at the department since the early fifties. In its present form the Spectroscopy Group is a joint research and teaching lab established by the Faculty of Chemical Technology and Biotechnology (VBK) of the Budapest University of Technology and Economics (BME) together with the Research Center for Natural Sciences at the Hungarian Academy of Sciences. The research activity of group includes the study of phenomena in photophysics, photochemistry, and photobiology using various optical spectroscopic techniques like steady-state absorption and fluorescence, CD-ORD, and laser flash photolysis. The Spectroscopy Group also has a strong tradition in theoretical chemistry including a wide range of topics from the development and application of high-level quantum chemical methods to theoretical rovibrational spectroscopy.
Sample publications: Péter R Nagy, Gyula Samu, Mihaly Kallay: Optimization of the linear-scaling local natural orbital CCSD(T) method: improved algorithm and benchmark applications, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14: (8) pp. 4193-4215.

Zoltán Szakács, Sylvia Rousseva, Márton Bojtár, Dóra Hessz, István Bitter, Mihály Kállay, Michiel Hilbers, Hong Zhang, Miklós Kubinyi: Experimental evidence of TICT state in 4-piperidinyl-1,8-naphthalimide – a kinetic and mechanistic study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20: (15) pp. 10155-10164.

Nagy Péter, Kállay Mihály: Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform, JOURNAL OF CHEMICAL PHYSICS 146: (21) 214106

Péter R Nagy, Gyula Samu, Mihaly Kallay: An integral-direct linear-scaling second-order Møller–Plesset approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12: (10) pp. 4897-4914.

Bojtár M, Kozma J, Szakács Z, Hessz D, Kubinyi M, Bitter I: Pillararene-based fluorescent indicator displacement assay for the selective recognition of ATP, SENSORS AND ACTUATORS B-CHEMICAL 248: pp. 305-310.

Bence Hégely, Péter R Nagy, György G Ferenczy, Mihály Kállay: Exact density functional and wave function embedding schemes based on orbital localization, JOURNAL OF CHEMICAL PHYSICS 145: (6) 064107

Bojtar Marton, Paudics Adrien, Hessz Dora, Kubinyi Miklos, Bitter Istvan: Amino acid recognition by fine tuning the association constants: tailored naphthalimides in pillar[5]arene-based indicator displacement assays, RSC ADVANCES 6: (89) pp. 86269-86275.

Kallay M: Linear-scaling implementation of the direct random-phase approximation, JOURNAL OF CHEMICAL PHYSICS 142: (20) 204105

Kallay M, Gauss J: Approximate treatment of higher excitations in coupled-cluster theory, JOURNAL OF CHEMICAL PHYSICS 123: 214105

Bojtar Marton, Szakacs Zoltan, Hessz Dora, Kubinyi Miklos, Bitter Istvan: Optical spectroscopic studies on the complexation of stilbazolium dyes with a water soluble pillar[5]arene, RSC ADVANCES 5: (34) pp. 26504-26508.

Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vazquéz J, Stanton JF: HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry, JOURNAL OF CHEMICAL PHYSICS 121: pp. 11599-11613.

Dora Hessz, Bence Hegely, Mihaly Kallay, Tamas Vidoczy, Miklos Kubinyi: Solvation and protonation of Coumarin 102 in aqueous media: A fluorescence spectroscopic and theoretical study, JOURNAL OF PHYSICAL CHEMISTRY A 118: pp. 5238-5247.

Boese AD, Oren M, Atasoylu O, Martin JML, Kallay M, Gauss J: W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range, JOURNAL OF CHEMICAL PHYSICS 120: pp. 4129-4141.

Kallay M, Szalay PG, Surjan PR: A general state-selective multireference coupled-cluster algorithm, JOURNAL OF CHEMICAL PHYSICS 117: pp. 980-990.

Truong Son Pham, Katalin Gönczi, György Kardos, Krisztina Süle, László Hegedus, Mihály Kállay, Miklós Kubinyi, Pál Szabó, Imre Petneházy, László Toke, Zsuzsa Jászay: Cinchona based squaramide catalysed enantioselective Michael addition of a-nitrophosphonates to aryl acrylates: enantioselective synthesis of quaternary a-aminophosphonates, TETRAHEDRON-ASYMMETRY 24: pp. 1605-1614.

Kallay M, Surjan PR: Higher excitations in coupled-cluster theory, JOURNAL OF CHEMICAL PHYSICS 115: pp. 2945-2954.

Kubinyi M, Varga O, Baranyai P, Kállay M, Mizsei R, Tárkányi G, Vidóczy T: Metal complexes of the merocyanine form of nitrobenzospyran: Structure, optical spectra, stability, JOURNAL OF MOLECULAR STRUCTURE 1000: (1-3) pp. 77-84.

Bakó T, Bakó P, Keglevich GY, Bombicz P, Kubinyi M, Pál K, Bodor S, Makó A, Tőke L: Phase-transfer catalyzed asymmetric epoxidation of chalcones using chiral crown ethers derived from D-glucose, D-galactose, and D-mannitol, TETRAHEDRON-ASYMMETRY 15: (10) pp. 1589-1595.

Bitter I, Kószegi É, Grün A, Bakó P, Pál K, Grofcsik A, Kubinyi M, Balázs B, Tóth G: Synthesis of chiral 1,3-calix[4](crown-6) ethers as potential mediators for asymmetric recognition processes, TETRAHEDRON-ASYMMETRY 14: pp. 1025-1035.

Keresztury G, Billes F, Kubinyi M, Sundius T: A density functional, infrared linear dichroism, and normal coordinate study of phenol and its deuterated derivatives: Revised interpretation of the vibrational spectra, JOURNAL OF PHYSICAL CHEMISTRY A 102: pp. 1371-1380.

Awards and achievements:
  • Medal of the International Academy of Quantum Molecular Science, 2009 (Mihály Kállay)
Guest professors:
Group leader: Dr. Kállay Mihály