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Results: 1-25 | 26-41
Results: 1-25/41
STRUCTURE AND VIBRATIONAL-SPECTRA OF THE ZWITTERION L-ALANINE IN THE PRESENCE OF EXPLICIT WATER-MOLECULES - A DENSITY-FUNCTIONAL ANALYSIS
Authors: TAJKHORSHID E JALKANEN KJ SUHAI S
Citation: E. Tajkhorshid et al., STRUCTURE AND VIBRATIONAL-SPECTRA OF THE ZWITTERION L-ALANINE IN THE PRESENCE OF EXPLICIT WATER-MOLECULES - A DENSITY-FUNCTIONAL ANALYSIS, JOURNAL OF PHYSICAL CHEMISTRY B, 102(30), 1998, pp. 5899-5913
THEORETICAL-STUDY OF AQUEOUS N-ACETYL-L-ALANINE N'-METHYLAMIDE - STRUCTURES AND RAMAN, VCD, AND ROA SPECTRA
Authors: HAN WG JALKANEN KJ ELSTNER M SUHAI S
Citation: Wg. Han et al., THEORETICAL-STUDY OF AQUEOUS N-ACETYL-L-ALANINE N'-METHYLAMIDE - STRUCTURES AND RAMAN, VCD, AND ROA SPECTRA, JOURNAL OF PHYSICAL CHEMISTRY B, 102(14), 1998, pp. 2587-2602
W2H - WWW INTERFACE TO THE GCG SEQUENCE-ANALYSIS PACKAGE
Authors: SENGER M FLORES T GLATTING KH ERNST P HOTZWAGENBLATT A SUHAI S
Citation: M. Senger et al., W2H - WWW INTERFACE TO THE GCG SEQUENCE-ANALYSIS PACKAGE, BIOINFORMATICS, 14(5), 1998, pp. 452-457
COMPARATIVE-STUDY OF BSSE CORRECTION METHODS AT DFT AND MP2 LEVELS OFTHEORY
Authors: PAIZS B SUHAI S
Citation: B. Paizs et S. Suhai, COMPARATIVE-STUDY OF BSSE CORRECTION METHODS AT DFT AND MP2 LEVELS OFTHEORY, Journal of computational chemistry, 19(6), 1998, pp. 575-584
DYNAMICS OF BREATHERS AND KINK-ANTIKINK COLLISIONS IN TRANSPOLYACETYLENE STUDIED BY AN ALL-VALENCE ELECTRON TIGHT-BINDING HAMILTONIAN
Authors: ELSTNER M GALLI G SUHAI S
Citation: M. Elstner et al., DYNAMICS OF BREATHERS AND KINK-ANTIKINK COLLISIONS IN TRANSPOLYACETYLENE STUDIED BY AN ALL-VALENCE ELECTRON TIGHT-BINDING HAMILTONIAN, Physica. D, 113(2-4), 1998, pp. 338-341
GLYCINE CONFORMATIONS - GRADIENT-CORRECTED DFT-STUDIES
Authors: KIENINGER M SUHAI S VENTURA ON
Citation: M. Kieninger et al., GLYCINE CONFORMATIONS - GRADIENT-CORRECTED DFT-STUDIES, Journal of molecular structure. Theochem, 433, 1998, pp. 193-201
SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD FOR SIMULATIONS OF COMPLEX MATERIALS PROPERTIES
Authors: ELSTNER M POREZAG D JUNGNICKEL G ELSNER J HAUGK M FRAUENHEIM T SUHAI S SEIFERT G
Citation: M. Elstner et al., SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD FOR SIMULATIONS OF COMPLEX MATERIALS PROPERTIES, Physical review. B, Condensed matter, 58(11), 1998, pp. 7260-7268
DENSITY-FUNCTIONAL INVESTIGATIONS OF CARBOXYL FREE-RADICALS - FORMYLOXYL, ACETYLOXYL, AND BENZOYLOXYL RADICALS
Authors: KIENINGER M VENTURA ON SUHAI S
Citation: M. Kieninger et al., DENSITY-FUNCTIONAL INVESTIGATIONS OF CARBOXYL FREE-RADICALS - FORMYLOXYL, ACETYLOXYL, AND BENZOYLOXYL RADICALS, International journal of quantum chemistry, 70(2), 1998, pp. 253-267
A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS - IV - GENERALIZATION FOR OPEN-SHELL SYSTEMS
Authors: HALASZ G VIBOK A SUHAI S
Citation: G. Halasz et al., A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS - IV - GENERALIZATION FOR OPEN-SHELL SYSTEMS, International journal of quantum chemistry, 68(3), 1998, pp. 151-158
WANNIER-TYPE ORBITALS DERIVED FROM MULLIKENS POPULATION ANALYSIS
Authors: MAYER I RATHER G SUHAI S
Citation: I. Mayer et al., WANNIER-TYPE ORBITALS DERIVED FROM MULLIKENS POPULATION ANALYSIS, Chemical physics letters, 293(1-2), 1998, pp. 81-89
CONFORMATIONAL EFFECTS ON THE PROTON AFFINITY OF THE SCHIFF-BASE IN BACTERIORHODOPSIN - A DENSITY-FUNCTIONAL STUDY
Authors: TAJKHORSHID E PAIZS B SUHAI S
Citation: E. Tajkhorshid et al., CONFORMATIONAL EFFECTS ON THE PROTON AFFINITY OF THE SCHIFF-BASE IN BACTERIORHODOPSIN - A DENSITY-FUNCTIONAL STUDY, JOURNAL OF PHYSICAL CHEMISTRY B, 101(40), 1997, pp. 8021-8028
VALENCE ELECTRONIC-STRUCTURE OF SELECTED POLYORGANOSILOXANES - X-RAY PHOTOELECTRON-SPECTROSCOPY AND QUANTUM-CHEMICAL STUDIES
Authors: FERENCZY GG TOTH A BERTOTI I SUHAI S
Citation: Gg. Ferenczy et al., VALENCE ELECTRONIC-STRUCTURE OF SELECTED POLYORGANOSILOXANES - X-RAY PHOTOELECTRON-SPECTROSCOPY AND QUANTUM-CHEMICAL STUDIES, Journal of physics. Condensed matter, 9(22), 1997, pp. 4781-4790
MOLECULAR DATABASES ON THE INTERNET
Authors: EBELING M SUHAI S
Citation: M. Ebeling et S. Suhai, MOLECULAR DATABASES ON THE INTERNET, Journal of molecular medicine, 75(9), 1997, pp. 620-623
EXTENSION OF SCF AND DFT VERSIONS OF CHEMICAL HAMILTONIAN APPROACH TON-INTERACTING SUBSYSTEMS AND AN ALGORITHM FOR THEIR EFFICIENT IMPLEMENTATION
Authors: PAIZS B SUHAI S
Citation: B. Paizs et S. Suhai, EXTENSION OF SCF AND DFT VERSIONS OF CHEMICAL HAMILTONIAN APPROACH TON-INTERACTING SUBSYSTEMS AND AN ALGORITHM FOR THEIR EFFICIENT IMPLEMENTATION, Journal of computational chemistry, 18(5), 1997, pp. 694-701
THE CHEMICAL HAMILTONIAN APPROACH FOR INFINITE CHAINS
Authors: MAYER I RATHER G SUHAI S
Citation: I. Mayer et al., THE CHEMICAL HAMILTONIAN APPROACH FOR INFINITE CHAINS, Chemical physics letters, 270(1-2), 1997, pp. 211-216
N-ACETYL-L-ALANINE N'-METHYLAMIDE - A DENSITY-FUNCTIONAL ANALYSIS OF THE VIBRATIONAL ABSORPTION AND VIBRATIONAL CIRCULAR-DICHROISM SPECTRA
Authors: JALKANEN KJ SUHAI S
Citation: Kj. Jalkanen et S. Suhai, N-ACETYL-L-ALANINE N'-METHYLAMIDE - A DENSITY-FUNCTIONAL ANALYSIS OF THE VIBRATIONAL ABSORPTION AND VIBRATIONAL CIRCULAR-DICHROISM SPECTRA, Chemical physics, 208(1), 1996, pp. 81-116
CONFORMATIONAL AND ENERGETIC PROPERTIES OF THE AMMONIA DIMER-COMPARISON OF POST-HARTREE-FOCK AND DENSITY-FUNCTIONAL METHODS
Authors: KIENINGER M SUHAI S
Citation: M. Kieninger et S. Suhai, CONFORMATIONAL AND ENERGETIC PROPERTIES OF THE AMMONIA DIMER-COMPARISON OF POST-HARTREE-FOCK AND DENSITY-FUNCTIONAL METHODS, Journal of computational chemistry, 17(13), 1996, pp. 1508-1519
INTERNATIONAL-SYMPOSIUM ON THEORETICAL AND COMPUTATIONAL GENOME RESEARCH - MARCH 1996, HEIDELBERG, GERMANY
Authors: KNAPPMOHAMMADY M SUHAI S
Citation: M. Knappmohammady et S. Suhai, INTERNATIONAL-SYMPOSIUM ON THEORETICAL AND COMPUTATIONAL GENOME RESEARCH - MARCH 1996, HEIDELBERG, GERMANY, Journal of cancer research and clinical oncology, 122(11), 1996, pp. 698-701
DENSITY-FUNCTIONAL STUDIES ON N-METHYLACETAMIDE WATER COMPLEXES
Authors: HAN WG SUHAI S
Citation: Wg. Han et S. Suhai, DENSITY-FUNCTIONAL STUDIES ON N-METHYLACETAMIDE WATER COMPLEXES, Journal of physical chemistry, 100(10), 1996, pp. 3942-3949
DENSITY-FUNCTIONAL THEORY OF MOLECULAR-SOLIDS - LOCAL VERSUS PERIODICEFFECTS IN THE 2-DIMENSIONAL INFINITE HYDROGEN-BONDED SHEET OF FORMAMIDE
Authors: SUHAI S
Citation: S. Suhai, DENSITY-FUNCTIONAL THEORY OF MOLECULAR-SOLIDS - LOCAL VERSUS PERIODICEFFECTS IN THE 2-DIMENSIONAL INFINITE HYDROGEN-BONDED SHEET OF FORMAMIDE, Journal of physical chemistry, 100(10), 1996, pp. 3950-3958
DENSITY-FUNCTIONAL STUDIES OF INTERNAL-ROTATION - FORMAMIDE AS A PROTOTYPE OF THE PEPTIDE-BOND
Authors: KIENINGER M SUHAI S
Citation: M. Kieninger et S. Suhai, DENSITY-FUNCTIONAL STUDIES OF INTERNAL-ROTATION - FORMAMIDE AS A PROTOTYPE OF THE PEPTIDE-BOND, Journal of molecular structure, 375(1-2), 1996, pp. 181-188
PREDICTION OF HYPERVARIABLE CDR-H3 LOOP STRUCTURES IN ANTIBODIES
Authors: RECZKO M MARTIN ACR BOHR H SUHAI S
Citation: M. Reczko et al., PREDICTION OF HYPERVARIABLE CDR-H3 LOOP STRUCTURES IN ANTIBODIES, Protein engineering, 8(4), 1995, pp. 389-395
COMPUTER-SIMULATION OF ANTISENSE DNA CONTAINING ENANTIO-DEOXYNUCLEOTIDES IN THE DOUBLE HELIX
Authors: KIENINGER M SUHAI S
Citation: M. Kieninger et S. Suhai, COMPUTER-SIMULATION OF ANTISENSE DNA CONTAINING ENANTIO-DEOXYNUCLEOTIDES IN THE DOUBLE HELIX, Anti-cancer drug design, 10(3), 1995, pp. 189-201
A PARALLEL NEURAL-NETWORK SIMULATOR ON THE CONNECTION MACHINE CM-5
Authors: RECZKO M HATZIGEORGIOU A MACHE N ZELL A SUHAI S
Citation: M. Reczko et al., A PARALLEL NEURAL-NETWORK SIMULATOR ON THE CONNECTION MACHINE CM-5, Computer applications in the biosciences, 11(3), 1995, pp. 309-315
ENERGY MINIMIZATION OF PEPTIDE ANALOGS USING GENETIC ALGORITHMS
Authors: HERRMANN F SUHAI S
Citation: F. Herrmann et S. Suhai, ENERGY MINIMIZATION OF PEPTIDE ANALOGS USING GENETIC ALGORITHMS, Journal of computational chemistry, 16(11), 1995, pp. 1434-1444
Risultati: 1-25 | 26-41