Imre Gyula Csizmadia
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Chemistry
Imre Gyula Csizmadia's Degrees
- PhD Chemistry University of Szeged
- Masters Chemistry University of Szeged
- Bachelors Chemistry University of Szeged
Why Is Imre Gyula Csizmadia Influential?
(Suggest an Edit or Addition)According to Wikipedia, Imre Gyula Csizmadia was a Canadian Hungarian chemist, university professor, external member of the Hungarian Academy of Sciences. Early life and education His early studies were determined by Márton Sain, who taught at the Lónyai Street Grammar School in Budapest, and Károly Benkő, a chemistry teacher from Szeghalom who fled from the Royal Hungarian Franz Joseph University in Cluj. During his university years at the Technical University of Budapest, he was most influenced by András Messmer, who taught theoretical chemistry at the university. He graduated as a chemical engineer in 1956, but continued his studies in physical organic chemistry at the University of British Columbia in Canada . During his post-doctoral period, he gained experience in quantum chemistry computing at MIT and the University Computer Centre in England . In 1964, he was appointed Professor at the University of Toronto, where he has been involved in both research and teaching ever since.
Imre Gyula Csizmadia's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Why Are B ions stable species in peptide spectra? (1995) (325)
- Peptide models. 1. Topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives) (1991) (207)
- New theoretical concepts for understanding organic reactions (1989) (192)
- Theoretical and Computational Models for Organic Chemistry (1991) (114)
- Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets (1970) (113)
- Theory and Practice of MO Calculations on Organic Molecules (1976) (107)
- Bonding between nonbonded sulfur and oxygen atoms in selected organic molecules (a quantum chemical study) (1987) (96)
- Organic sulfur chemistry : theoretical and experimental advances (1985) (94)
- Computational Theoretical Organic Chemistry (1981) (93)
- Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO-MO-SCF Framework (1968) (89)
- Irrelevance of d-orbital conjugation. I. .alpha.-Thiocarbanion. Comparative quantum chemical study of the static and dynamic properties and proton affinities of carbanions adjacent to oxygen and to sulfur (1975) (88)
- Peptide models 6. New .beta.-turn conformations from ab initio calculations confirmed by x-ray data of proteins (1993) (84)
- Theoretical definition of the size of electron pairs and its stereochemical implications (1973) (84)
- Organic Reactions: Equilibria, Kinetics and Mechanism (1994) (81)
- Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes. (2009) (76)
- In silico study of full-length amyloid beta 1-42 tri- and penta-oligomers in solution. (2009) (71)
- alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent. (2001) (68)
- Relative stability of 1C4 and 4C1 chair forms of β-d-glucose: a density functional study (1996) (63)
- Peptide Models. 3. Conformational Potential Energy Hypersurface of Formyl-l-valinamide (1993) (63)
- Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface (1969) (62)
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions (1966) (59)
- Peptide models. XXXIII. Extrapolation of low‐level Hartree–Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory (2003) (59)
- Structure and stability of β‐pleated sheets * (2005) (58)
- Determination and analysis of the formic acid conformational hypersurface (1979) (58)
- Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps: Conformational data for for-Gly-NH2, for-l-Ala-NH2, Ac-l-Ala-NHMe and for-l-Val-NH2 (1993) (57)
- A theoretical study of the Edward–Lemieux effect (the anomeric effect). The stereochemical requirements of adjacent electron pairs and polar bonds (1971) (55)
- Allylic H-Abstraction Mechanism: The Potential Energy Surface of the Reaction of Propene with OH Radical. (2006) (54)
- Handbook of Gaussian Basis Sets: A Compendium for Ab-Initio Molecular Orbital Calculations (1985) (53)
- The reactions of sulfur atoms. VII. The ultraviolet spectrum, the photolysis, and the mercury sensitization of carbonyl sulfide (1966) (52)
- Mechanism of the Wolff rearrangement (1968) (49)
- Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2 (1997) (49)
- Analysis of the topological features of the conformational hypersurface of n-butane (1978) (47)
- Peptide and protein folding (2001) (46)
- Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database (2002) (45)
- Peptides from Non‐Amino Acid Sources. II. A Quantum‐Chemical Study of the Isomers of Formamide (1969) (44)
- On the π-Donating Abilities of Sulfur and Oxygen. A Comparative Quantum Chemical Investigation of the Static and Dynamic Properties and Gas Phase Acidities of and (1975) (44)
- The structure of an α-sulfonyl carbanion [29] (1969) (43)
- A quantitative scale for the degree of aromaticity and antiaromaticity: a comparison of theoretical and experimental enthalpies of hydrogenation. (2007) (43)
- A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force. (2007) (43)
- Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory. (2008) (42)
- Mechanism of the Wolff rearrangement. V. Semiempirical molecular orbital calculations on .alpha.-diazo ketones, oxirenes, and related reaction intermediates (1973) (42)
- Peptide models XXIV: An ab initio study on N-formyl-L-prolinamide with trans peptide bond. The existence or non-existence of αL and ϵL conformations (1999) (42)
- Peptide models. IX. A complete conformational set of For-Ala-Ala-NH2 from ab inito computations (1994) (41)
- Uniform quality Gaussian basis sets (1977) (41)
- A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond (1977) (41)
- Peptide models. 18. Hydroxymethyl side-chain induced backbone conformational shifts of L-serine amide. All ab initio conformers of For-L-Ser-NH2 (1996) (40)
- Ab initio study of methylcarbene and the stereochemistry of its rearrangement to ethylene (1974) (40)
- Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients (1975) (39)
- The Gauche Effect. A Study of Localized Molecular Orbitals and Excited-State Geometries in FCH2OH (1973) (39)
- Potential‐Energy Surfaces of CH3+ and CH3− (1969) (38)
- PEPTIDE MODELS XXII. A CONFORMATIONAL MODEL FOR AROMATIC AMINO ACID RESIDUES IN PROTEINS. A COMPREHENSIVE ANALYSIS OF ALL THE RHF/6-31+G CONFORMERS OF FOR-L-PHE-NH2 (1998) (37)
- Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid (1970) (37)
- A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study (1983) (37)
- Peptide models XIX: Side-chain conformational energy surface and amide I vibrational frequencies of N-formyl-l-phenylalaninamide (For-Phe-NH2) in its γL or γinv or C7eq backbone conformation (1996) (36)
- Uniform quality constrained gaussian basis sets (1977) (36)
- Peptide models XX. Aromatic side-chain–backbone interaction in phenylalanine-containing diamide model system. A systematic search for the identification of all the ab initio conformers of N-formyl-L-phenylalanine-amide (1997) (36)
- Near‐molecular Hartree‐Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+ (1973) (35)
- A quantum mechanical study of proton exchange in sulfoxides with retention and inversion of configuration (1969) (35)
- Peptide models XIII. Side-chain conformational energy surface E = E( ? 1, ? 2) of N- formyl- l- seri (1995) (35)
- Rotational barriers for selected polyfluorobiphenyl (PFB), polychlorobiphenyl (PCB) and polybromobiphenyl (PBB) congeners (1991) (34)
- Theoretical model for the Baeyer-Villiger rearrangement (1974) (34)
- Configuration Interaction Wavefunctions and Computed Inversion Barriers for NH3 and CH3 (1972) (34)
- Peptide models XXIX. cis-trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide (2000) (34)
- Intramolecular ligand exchange in phosphoranes. A comparison of Berry pseudorotation and turnstile rotation (1976) (34)
- Journal of Molecular Structure: Theochem - Preface (2004) (33)
- Mechanism of the Wolff rearrangement. 6. Ab initio molecular orbital calculations on the thermodynamic and kinetic stability of the oxirene molecule (1976) (33)
- Theoretical Study on Tertiary Structural Elements of β-peptides: Nanotubes Formed from Parallel-Sheet-Derived Assemblies of β-Peptides (2006) (33)
- Modeling rate-controlling solvent effects. The pericyclic meisenheimer rearrangement of N-propargylmorpholine N-oxide. (2005) (33)
- Unimolecular fragmentation of some gaseous protonated amines (1986) (32)
- Peptide models XXIII. Conformational model for polar side‐chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO‐L‐SER‐NH2 (2000) (31)
- Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods.: A search for primary standard of peptide conformational stability (1998) (31)
- The geometry and electronic structure of substituted Schiff's bases☆ (1969) (31)
- Structure and bonding of H3CCuH (1983) (30)
- Differential reactivity of carbohydrate hydroxyls in glycosylations. II. The likely role of intramolecular hydrogen bonding on glycosylation reactions. Galactosylation of nucleoside 5′-hydroxyls for the syntheses of novel potential anticancer agents (1994) (30)
- Structural analysis of flavonoids with anti-HIV activity (2000) (30)
- Quantum chemical interpretation of the rotational isomerism and electronic spectra of α-diazo ketones (1969) (30)
- Nonempirical s.c.f. calculations on sulfur atom, hydrogen sulfide, and dihydrogen sulfoxide (1968) (30)
- Nonempirical LCAO MO SCF Calculation on Acetylene, Vinylidene Carbene, and the Vinyl Cation (1971) (29)
- Computational advances in organic chemistry : molecular structure and reactivity (1991) (29)
- Hydrogen-Bonding Ability of a Methyl Group (2003) (29)
- LCAO—MO–SCF Calculations on LiH Using Gaussian Basis Set (1966) (29)
- Conformation-dependent ˙OH/H2O2 hydrogen abstraction reaction cycles of Gly and Ala residues: a comparative theoretical study. (2012) (29)
- On the flexibility of β‐peptides (2004) (28)
- Density functional conformational analysis of 1,2-ethanediol (1995) (28)
- Intrinsically stable secondary structure elements of proteins: a comprehensive study of folding units of proteins by computation and by analysis of data determined by X-ray crystallography. (2003) (27)
- Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process (2013) (27)
- The utility of the four-dimensional ramachandran map for the description of peptide conformations (1991) (27)
- Quantum chemical studies on electrophilic addition (1978) (27)
- Characterization of the conformational probability of N-acetyl-phenylalanyl-NH2 by RHF, DFT, and MP2 computation and AIM analyses, confirmed by jet-cooled infrared data. (2005) (27)
- Conformations of ethylbenzene (CH3CH2Ph). An ab initio study (1996) (27)
- Ab initio and density functional study of the conformational space of 1C4 α‐L‐fucose (1997) (26)
- Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps (1993) (26)
- Antioxidant potential of glutathione: a theoretical study. (2011) (26)
- Searching for the simplest structural units to describe the three-dimensional structure of proteins (1995) (26)
- Prospects in computational molecular medicine: a millennial mega-project on peptide folding (2000) (26)
- A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers (1975) (26)
- An Ab Initio Study of the Effect of Substituents on Protonation of the Carbonyl Group (1974) (26)
- Near‐Molecular Hartree—Fock Wavefunction for CH3− (1967) (25)
- Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH) (2019) (25)
- The generalized separated electron pair model. 1. An application to NH3 (1970) (25)
- Peptide models XXV. Side-chain conformational potential energy surface, E = E(χ1, χ2) of N-formyl-L-aspartic acidamide and its conjugate base N- formyl-L-aspartatamide in their γ(L) backbone conformations (2000) (25)
- Validation of the SPROUT de novo design program (2003) (24)
- Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides (1977) (24)
- Chemical dynamics of symmetric and asymmetric reaction coordinates (1975) (24)
- The ground electronic state of silaethylene. An ab initio molecular orbital study of the lower electronic manifold (1976) (23)
- Quantum chemical studies on electrophilic addition (1977) (23)
- A Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations (1973) (23)
- The effects of conformation on the acidity of ascorbic acid: a density functional study (2003) (23)
- Mercury 6(3P1) photosensitization of mono- and difluoroethylenes. Correlation of mechanism with calculated molecular orbital energy levels (1970) (23)
- A theoretical study on the stereochemistry and protonation of −:CH2—NO2 (1976) (23)
- Peptide models. 17. The role of the water molecule in peptide folding. An ab initio study on the right-handed helical conformations of N-formylglycinamide and N-formyl-L-alaninamide monohydrates [H(CONH-CHR-CONH)H·H2O; R = H or CH3] (1995) (22)
- Ab initio calculations on sulfur-containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H2S (1982) (22)
- Peptide models XI. Substitution effects on peptide chains. The magnitude of side-chain–backbone interactions in oligopeptides HCO-(NHCHRCO)n-NH2 for R=CH3. An ab initio study (1995) (22)
- Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone (2002) (21)
- Intramolecular sulfur―oxygen interaction: an ab initio conformational study of (Z)-3-fluorothio-2-propenal (1985) (21)
- Synthesis and conformational analysis of His-Phe-Arg-Trp-NH2 and analogues with antifungal properties. (2006) (21)
- A study on the backbone/side-chain interaction in N-formyl-(L)serineamide (1990) (21)
- The π-donating ability of heteroatoms in α-substituted methyl cations (1975) (21)
- A geometrical algorithm to search the conformational space (GASCOS) of flexible molecules (1999) (21)
- The Structure of Acetaldehyde Enolate Anion (1975) (20)
- Side-chain conformational analysis of N-formyl-?-asparaginamide and N-acetyl-?-asparagine N-methylamide in their γ? backbone conformation (2000) (20)
- A quantum chemical study on the relative thermodynamic stabilities of the two isomeric species of C2H3S (1974) (20)
- Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study (2003) (20)
- Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol (1995) (20)
- Amide Activation in Ground and Excited States (2018) (20)
- First principle computational study on the full conformational space of L-proline diamides. (2005) (19)
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions (1967) (19)
- Quantitative scale for the extent of conjugation of carbonyl groups: "carbonylicity" percentage as a chemical driving force. (2008) (19)
- AB INITIO INVESTIGATION OF INTERNAL ROTATION IN CONJUGATED MOLECULES AND THE ORIENTATION OF NO2 IN NITROAROMATICS : NITROBENZENE, O-MONOFLUORO- AND O, O'-DIFLUORO-NITROBENZENES (1999) (19)
- Theoretical Study of Alternative Ring Forms of α-l-Fucopyranose (1998) (19)
- The conformational space of selected aldo-pyrano-hexoses (1997) (19)
- A Hartree–Fock, MP2 and DFT computational study of the structures and energies of ″b2 ions derived from deprotonated peptides. A comparison of method and basis set used on relative product stabilities (2004) (19)
- Uniform quality Gaussian basis sets. II. Multiple optima of small Gaussian basis sets for first row elements (1977) (18)
- The electronic spectra of carbonyl compounds—I. Spectra and molecular orbital calculations for α-silyl and α-germyl ketones (1968) (18)
- A quantum chemical study on electrophilic addition (1975) (18)
- An ab initio molecular orbital study of the protonation of amines (1974) (18)
- Applications of MO theory in organic chemistry (1977) (18)
- Ab initio conformational analysis of flavone and related compounds (2000) (18)
- Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory. (2013) (18)
- Quantum chemical analysis of the unfolding of a penta-alanyl 3(10)-helix initiated by HO(•), HO2(•) and O2(-•). (2011) (18)
- AB Initio molecular orbital calculations on the si2h4molecule (1978) (18)
- Stereochemistry of carbene rearrangements. Correlation of ab initio molecular orbitals as an aid to the investigation of the electron redistribution mechanism (1975) (17)
- The effects of optimization and scaling of AO exponents on molecular properties (1977) (17)
- Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH2 (1994) (17)
- The electronic spectra of carbonyl compounds—II: Spectra and molecular orbital calculations for typical acetyl and benzoyl systems (1969) (17)
- Peptide models XXVII. An exploratory ab initio study on the 21st amino acid side-chain conformations of N-formyl-L-selenocysteinamide (For-L-Sec-NH2) and N-acetyl-L-selenocysteine-N-methylamide (Ac-L-Sec-NHMe) in their γL backbone conformation (2000) (17)
- Relative stability of major types of beta-turns as a function of amino acid composition: a study based on Ab initio energetic and natural abundance data. (2003) (17)
- Electron distribution in cationic fragments generated mass spectrometrically from peptides (1999) (17)
- Calculations on the singlet-triplet energy separations of silaethylene (1977) (17)
- The generalized separated electron pair model. II. An application to NH 4+, NH3, NH 2−, NH2− and N3− (1971) (17)
- A systematic study of the ionization potentials and electron, proton, hydrogen, and hydride affinities of OHn molecules and ions (1977) (17)
- A non-empirical molecular orbital study of valence tautomers of C2H3N (1977) (17)
- Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala)n-NH2 for 2 ⩽ n ⩽ 4] and in proteins (1995) (17)
- Transition state determination by the X-method (1977) (17)
- The reactions of sulfur atoms. XIV. Ab Initio molecular orbital calculations on the ethylene episulfide molecule and the S + C2H4 reaction path (1972) (16)
- The role of enhanced aromatic -electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions (2002) (16)
- Exploration of the full conformational space of N-acetyl-L-glutamate-N-methylamide (2002) (16)
- The gauche Effect. A Theoretical Study of the Topomerization (Degenerate Racemization) and Tautomerization of Methoxide Ion Tautomer (1973) (16)
- The use of theoretical indices for the characterization of SO linkage multiplicity (1988) (16)
- Conformations of triplet carbonyl compounds: Formaldehyde, acetaldehyde, propionaldehyde and acetone (1981) (16)
- Peptide models XXI. Side-chain/backbone conformational interconversions in HCO-l-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study (1998) (16)
- Molecular orbital calculations on the C2H4SH+ cation (1976) (16)
- The interdependence and optimization of Gaussian function representations for the fluorine atom (1976) (16)
- Exploration of the Four-Dimensional-Conformational Potential Energy Hypersurface of N-Acetyl-L-aspartic Acid N'-Methylamide with Its Internally Hydrogen Bonded Side-Chain Orientation (2002) (16)
- Stereochemical consequences of adjacent electron pairs. Theoretical study of rotation-inversion in ethylene dicarbanion (1972) (16)
- The stereochemistry and ultraviolet spectra of simple nitrate esters (1973) (16)
- Allylic hydrogen abstraction II. H-abstraction from 1,4 type polyalkenes as a model for free radical trapping by polyunsaturated fatty acids (PUFAs). (2007) (16)
- Critical points of the conformational potential energy surface of carbonic acid : H2CO3 (1993) (15)
- The electronic structure of nickel carbide (1982) (15)
- High efficiency two-photon uncaging coupled by the correction of spontaneous hydrolysis. (2018) (15)
- Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry. (2009) (15)
- Peptide models. XIV. Ab initio study on the role of side-chain backbone interaction stabilizing the building unit of right- and left-handed helices in peptides and proteins (1997) (15)
- The determination of electronic ground and singlet state wavefunctions of BH (1974) (15)
- A standard geometrical model for compounds of the main group elements H through I (1985) (15)
- Theoretical Study on the CuH (copper hydride) + H (atomic hydrogen) -> Cu (copper) + H2 (molecular hydrogen) reaction pathway (1986) (15)
- Ab initio investigation on the σ-π interactions in the electronic states of s-trans-1,3-butadiene (1972) (15)
- Calculation of sulphur L(S2p)-MM Auger energies of H2S (1977) (15)
- The conformations of 1,2-acenaphthene derivatives and steric interaction of contiguous nitroxy groups (1963) (15)
- Quantifying the intrinsic effects of two point mutation models of proline-proline diamino acid diamide: a first-principle computational study. (2007) (15)
- Nonempirical molecular orbital calculations on an .alpha.-sulfinyl carbanion (1967) (15)
- Peptide models XLV: Conformational properties of N‐formyl‐L‐methioninamide and its relevance to methionine in proteins (2004) (15)
- An ab initio study of the rearrangement of carbonyl compounds to oxacarbenes (1977) (15)
- Ab Initio Study of Lowest-Energy Conformers of Lewis X (Lex) Trisaccharide (2000) (14)
- A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first‐row hydrides (1977) (14)
- The use of average natural orbitals for configuration interaction calculations on the Boron Hydride molecule (1973) (14)
- Quantum chemical studies on electrophilic addition: Part IV. Reaction of bromine with ethylene (1981) (14)
- Peptide models II. Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analogues (1993) (14)
- Surface modification by substitution. Changing topology of conformational potential energy surfaces (1987) (14)
- Peptide models 8. The use of a modified Romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its “extended like” or (βL)n or (C5)n conformation (1994) (14)
- An analysis of Gaussian basis sets in terms of molecular one‐electron properties (1978) (14)
- Differential reactivity of carbohydrate hydroxyls in glycosylations. I. Intramolecular interaction of the 5′-hydroxyl group with the heteroaromatic base in a model compound of 2′-deoxycytidine (1992) (14)
- Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds (1999) (14)
- A Systematic abinitio LCAO–MO–SCF Study of the Ionization Potentials, Electron, Proton, Hydrogen, and Hydride Affinities of SHn Molecules and Ions (1975) (13)
- Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides (1976) (13)
- Can Four‐Membered Heterophosphete Structures Exist? The Contribution of Phosphorus d Orbitals to Antiaromaticity (2007) (13)
- Extended apolar beta-peptide foldamers: the role of axis chirality on beta-peptide sheet stability. (2010) (13)
- Protonation of ketene and vinylketene: Relative stabilities of isomeric cationic products (1989) (13)
- Stability issues of covalently and noncovalently bonded peptide subunits (2004) (13)
- Density functional molecular computations on protonated serotonin in the gas phase and various solvent media (2002) (13)
- A GROUP ORBITAL STUDY OF LITHIUM HYDRIDE (1964) (13)
- Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements (2012) (13)
- Peptide Conformational Potential Energy Surfaces and their Relevance to Protein Folding (1992) (13)
- Fragmentation Reactions of a2Ions Derived From Deprotonated DipeptidesA Synergy Between Experiment and Theory (2002) (12)
- Molecular structure and relative proton and electron affinities of isomeric nitroimidazoles (1989) (12)
- A relationship between correlation energies and sizes: the series of beryllium- and neon-like ions (1977) (12)
- Ab initio conformational space study of model compounds of O-glycosides of serine diamide. (2002) (12)
- Use of a modified romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its (γL)n or (C7)n conformation (1993) (12)
- Deciphering factors which determine the Ramachandran surface of peptides. The application of isodesmic surfaces, Δ E ID ( ϕ , ψ ), to analyze the contribution of rotating moieties to the shape of potential energy surfaces (2000) (12)
- Conformational potential energy curves of acetophenone and α-substituted acetophenones (1999) (12)
- PHOTOLYSIS OF NITRATE ESTERS—II. SOLUTION PHOTOLYSIS OF ARALKYL NITRATE ESTERS: KINETICS, ESR SPECTRA, AND PHOTOPRODUCTS (1965) (12)
- Peptide models XII Topological features of molecular mechanics and ab-initio 8D-Ramachandran maps. Conformational data for Ac-(l-Ala)4-NHMe and For-(l-Ala)4-NH2 (1995) (12)
- CARBOXYLIC ACID ENOLS FROM THE HYDRATION OF KETENES : A THEORETICAL INVESTIGATION (1991) (12)
- Uniform quality gaussian basis sets for organo-silicon compounds (1977) (12)
- Conformational energy surfaces of triplet‐state isomeric methyloxiranes (1980) (12)
- Substituent effects on the acidity of the acetylenic proton: An ab initio study (1983) (12)
- An ab initio molecular orbital study of the geometry of the dicationic Wallach rearrangement intermediate (2003) (12)
- Ab initio SCF-MO study of the reaction intermediates formed by addition of thiohypochlorous acid to ethylene (1977) (11)
- Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean? (2011) (11)
- Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N-acetyl-L-cysteine- N-methylamide and N-formyl-L-cysteinamide in their γL-backbone conformations (2002) (11)
- Theoretical conformational analysis of a simple sulphilimine model (1975) (11)
- Multidimensional Theoretical Stereochemistry and Conformational Potential Energy Surface Topology (1989) (11)
- Conformational analysis and structural study by ab initio gradient geometry optimizations of the model tripeptide N-formyl L-alanyl L-alanine amide (1993) (11)
- First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers. (2006) (11)
- STEREOCHEMISTRY OF CARBENE REARRANGEMENTS, CORRELATION OF AB INITIO MOLECULAR ORBITALS AS AN AID TO THE INVESTIGATION OF THE ELECTRON REDISTRIBUTION MECHANISM (1975) (11)
- Asparagine—ab initio structural analyses (2003) (11)
- Differential reactivity of carbohydrate hydroxyls in glycosylations. III. Structure, stability, and reactivity of 2′-deoxycytidine model compound-BF3 complexes (1994) (11)
- Relationship of correlation energy and size (1981) (11)
- A Relationship between the Sizes and Energies of Atomic Orbitals (1975) (11)
- Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+ (1975) (11)
- Thermodynamic role of glutathione oxidation by peroxide and peroxybicarbonate in the prevention of Alzheimer's disease and cancer. (2009) (11)
- An ab initio molecular orbital study of the C2F2 species: The difluorovinylidene → difluoroacetylene rearrangement (1973) (11)
- Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study. (2005) (11)
- A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide (1975) (11)
- Ab initio MO calculation of the Be(23P) + CH4 reaction (1978) (10)
- An ab initio study of the structure of the 2-chloroethyl radical (1980) (10)
- The energetic effects of p, d, and f Gaussian polarization functions on closed‐shell AHn oxygen and sulfur hydrides (1977) (10)
- Quantum chemical studies on electrophilic addition (1980) (10)
- Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons (1980) (10)
- An ab initio study on protonation of some substituted thiazole derivatives (2005) (10)
- Topological properties of conformational potential energy surfaces (1983) (10)
- A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide (2011) (10)
- A theoretical study of the heats of formation of some small molecules using non-empirical wavefunctions (1972) (10)
- Density functional molecular study on the full conformational space of the S-4-(2-hydroxypropoxy)carbazol fragment of carvedilol (1-(9H-carbazol-4-yloxy)-3[2-(2-methoxyphenoxy)ethylamino]-2-propanol) in vacuum and in different solvent media (2002) (10)
- Folded and unfolded conformations of the ω-3 polyunsaturated fatty acid family: CH3CH2[CH=CHCH2] B[CH2]MCOOH. First principles study (2006) (10)
- Binding properties of carbohydrate sulfamates based on ab initio 6–31 + G∗∗ calculations on N-methyl and N-ethyl sulfamate anions (1996) (10)
- Deciphering the ‘biological morse-code’: a preliminary ab initio study of phosphoserine (2003) (10)
- Ab initio molecular orbital calculations on H2NPH2. The stereochemistry at nitrogen (1972) (10)
- Aromaticity and Antiaromaticity of Four-Membered P-Heterocycles (2008) (10)
- Molecular Study on the Enantiomeric Relationships of Carvedilol Fragment A, 4-(2-Hydroxypropoxy)carbazol, along with Selected Analogues (2003) (10)
- A theoretical study of substituted norcaradiene with some strong electron withdrawing groups at position 7 (1994) (9)
- Thermodynamic functions of conformational changes. 2. Conformational entropy as a measure of information accumulation. (2006) (9)
- Theoretical studies of C2H4O isomers: Part 1. Acetaldehyde ground, triplet n → π* and triplet n → 3s electronic states (1983) (9)
- The balance between electronic and nuclear energy in conformational change (1977) (9)
- Ab initio calculations on sulfur‐containing compounds. II. One‐electron properties of H2S (1984) (9)
- An Ab initio study on the conformations of protonated, neutral, and deprotonated amidine (1982) (9)
- Variation of conformational properties at a glance. True graphical visualization of the Ramachandran surface topology as a periodic potential energy surface (2012) (9)
- Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule (1975) (9)
- In silico study of full length amyloid β 1-42 Tri-& penta-oligomers in solution (2010) (9)
- A THEORETICAL STUDY CONCERNING MECHANISMS OF THE MOLECULAR REARRANGEMENT OF CARBONYL COMPOUNDS TO OXACARBENES IN THE LOWEST TRIPLET STATE (1978) (9)
- Polystyrene models: Part 1. Ab initio study of selected alkyl substituted benzenes: toluene, ethylbenzene and isopropylbenzene (1992) (9)
- A computational study of the fragmentation of b3 ions derived from protonated peptides (2004) (9)
- The effect of a Pro28Thr point mutation on the local structure and stability of human galactokinase enzyme—a theoretical study (2011) (9)
- Vitamin E models (2002) (9)
- A complete set of conformational elements defining secondary structures of proteins (1993) (8)
- Suggested binding mechanism of the HIV-gp120 to its CD4 receptor (1996) (8)
- Ab initio investigation of the structure and reactivity of vinyl ethers (1991) (8)
- Theoretical study on reactions of HO2 radical with photodissociation products of Cl2SO (ClSO and SO). (2009) (8)
- Big data reduction by fitting mathematical functions: A search for appropriate functions to fit Ramachandran surfaces (2015) (8)
- An exploratory study to investigate possible simple descriptors in order to predict relative activity of antiepileptic enaminones (2008) (8)
- Experimental (ESCA) and theoretical (SCF–MO) determination of the oxidation state of sulphur in bis(2-carboxyphenyl) sulphur dihydroxide dilactone (1977) (8)
- Ab initio molecular orbital calculations on aminophosphine, H2NPH2. The stereochemistry at phosphorus (1974) (8)
- THE IRRELEVANCE OF D-ORBITAL CONJUGATION PART 1, THE ALPHA-THIOCARBANION, A COMPARATIVE QUANTUM CHEMICAL STUDY OF THE STATIC AND DYNAMIC PROPERTIES AND PROTON AFFINITIES OF CARBANIONS ADJACENT TO OXYGEN AND TO SULFUR (1975) (8)
- The fitting and functional analysis of a double rotor potential energy surface for the R and S enantiomers of 1-chloro-3-fluoro-isobutane (2003) (8)
- Theoretical Auger energies using a frozen orbital approximation: The S(2p → mm′) and O(1s → mm′) Auger spectrum of SO2 (1978) (8)
- Molecular orbital calculations on the ethylene episulfide molecule and its isomers (1972) (8)
- Theoretical structures and stabilities of allyl and 3,3,3-trifluoro-2-propenyl cations (1991) (8)
- Glutathione as a prebiotic answer to α-peptide based life. (2015) (8)
- Resolution of Carvedilol's Conformational Surface via Gas and Solvent Phase Density Functional Theory Optimizations and NMR Spectroscopy (2004) (8)
- Ab initio potential energy surfaces for studying conformational changes and organic reactions (1986) (7)
- Will ab initio and DFT drug design be practical in the 21st Century (1999) (7)
- Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane (1979) (7)
- Lewis acidity of NO+ and NO2+ as measured by their affinity to selected bases. An ab initio background study of biological NO release (1999) (7)
- A preliminary investigation on the thermodynamic stability of triplet carbenoid isomers of silaethylene (1978) (7)
- A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks (2003) (7)
- A full conformational space analysis of bilirubin (2009) (7)
- Quantum chemical analysis of the unfolding of a penta-glycyl 3(10)-helix initiated by HO(●), HO2(●), and O2(-●). (2011) (7)
- Theory of lone pairs. IV. Molecular ion hole states of ten‐electron hydrides. Molecular ionization potentials and proton affinities by direct SCF calculations (1982) (7)
- A theoretical study on the conformations of azadirachtin (1996) (7)
- An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene (1973) (7)
- Ab initio configuration interaction calculations on the hydrogen molecular excimer, H*4 (1979) (7)
- The application of iterative optimization techniques to chemical kinetic data of large random error (1976) (7)
- Localized Intrapair Correlation in NH4+, NH3, NH2−, NH2−, and N3−. A Comparison of SEP Geminals, Interacting Geminals, and IEP Geminals (1971) (7)
- Nonenzymatic Pathway of PUFA Oxidation. A First-Principles Study of the Reactions of OH Radical with 1,4-Pentadiene and Arachidonic Acid. (2008) (7)
- Average dipole polarizabilities from the unsold approximation and ab initio data (1987) (7)
- A quantitative scale for the extent of conjugation of substituted olefines. (2009) (7)
- An ab initio study of the AAc1 hydrolysis mechanism of formamide (1973) (7)
- Conformational potential energy curves for low lying excited states of selected polyfluorobiphenyl (PFB) and polychlorobiphenyl (PCB) congeners (1991) (7)
- The influence of exocyclic phosphorous substituents on the intrinsic stability of four-membered heterophosphetes : a theoretical study (2008) (7)
- Conformationally induced double degenerate uneven sulfuranes (1991) (7)
- Thermodynamics of competing oxidation reactions of allyl methyl disulfide by hydrogen peroxide: a first principle molecular computational study on the conformations of allyl methyl disulfide and its oxidized products (2008) (6)
- Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods (2006) (6)
- The role of optimum supplementary d-orbitals for hypervalent selenium compounds (1986) (6)
- Protein Stability and Unfolding Following Glycine Radical Formation (2017) (6)
- Reaction profiling of the MAO-B catalyzed oxidative deamination of amines in Alzheimer's disease (2003) (6)
- Predicting the conformational preferences of N-acetyl-4-hydroxy-l-proline-N′-methylamide from the proline residue (2003) (6)
- An exploratory ab initio study on the entropy of various backbone conformers for the HCO-Gly-Gly-Gly-NH2 tripeptide motif (2003) (6)
- A molecular orbital theory approach to the wallach rearrangement (1968) (6)
- Application of the systems chemistry approach on the ammonolysis of 1-ethoxycarbonyl- and 1-phenoxycarbonyl-3-(2-thienyl)oxindoles. A method to predict reactivity. (2012) (6)
- A relationship between correlation energies and sizes: The helium-like ions (1975) (6)
- Sizes and Shapes of Electron Pairs (1975) (6)
- Fourier type potential energy function for conformational change of selected organic functional groups (2014) (6)
- Proton transfer in the ethylene—hydronium ion complex (1985) (6)
- The effect of oxidative stress on the bursopentin peptide structure: a theoretical study. (2014) (6)
- A mechanistic study of the ion—molecule gas-phase reaction: CH+3 + CH4 → CH3CH+2 + H2 (1982) (6)
- Vertical proton affinities of CH2O and CH2OH+ in their ground singlet, excited triplet and ionized doublet states (1978) (6)
- Structure and stability of beta-pleated sheets. (2005) (6)
- A theoretical study of adiabatic proton transfer to simple substituted acetylenes in their ground and excited states (1989) (6)
- Atropisomerism of the Asn α radicals revealed by Ramachandran surface topology. (2013) (6)
- A comparative quantum chemical study of ethylcarbonium ion and hydroxymethylcarbonium ion (1973) (6)
- A conformational study on the intermediates along the synthetic pathway of nitric oxide (NO) formation by NO synthase (1999) (6)
- Formation of acetamide in interstellar medium (2018) (6)
- A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4: an excimer model system (1976) (6)
- Information accumulation in helical oligopeptide structures (2007) (6)
- Polymerization dependence of the entropy of homo-oligomer peptides (2010) (6)
- An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me (2003) (6)
- Exploratory study on the full conformation space of α-tocopherol and its selected congeners (2003) (6)
- Protonation of phosphoric amides. Molecular orbital calculations on phosphinamide, H2P(O)NH2, and its protonated forms (1980) (6)
- THE EFFECT OF SUBSTITUENTS ON THE DEPROTONATION ENERGY OF SELECTED PRIMARY, SECONDARY AND TERTIARY ALCOHOLS (1995) (6)
- Do theoretical physicists care about the protein-folding problem? (2004) (6)
- An ab initio conformational study on captopril (2003) (6)
- The instability of the planar structure of carbanion ⊖:CH2-CN (1978) (6)
- Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate (2018) (5)
- The generalized separated electron pair model. III. An application to three localization schemes for CO (1972) (5)
- The Effect of Newly Developed OPLS-AA Alanyl Radical Parameters on Peptide Secondary Structure. (2012) (5)
- Conformations of the thiathiophthenes and related molecules (1977) (5)
- Disulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics (2012) (5)
- The role of entropy in initializing the aggregation of peptides: a first principle study on oligopeptide oligomerization. (2012) (5)
- Theoretical investigation of benzo(a)pyrene formation (2021) (5)
- Polarization Gaussian p Functions for the Beryllium Atom: Ab initio Calculations on BeH2 and BeH+ (1975) (5)
- Ab initio modelling of peptide biosynthesis (1998) (5)
- Ab initio self-consistent field calculations of lithium atom insertion into a carbon-hydrogen bond of methane (1984) (5)
- Pharmacophore Fragment-Based Prediction and Gas-Phase ab Initio Optimization of Carvedilol Conformations (2004) (5)
- An ab initio exploratory study on selected conformational features of MeCO-l-Ala-l-Ala-l-Ala-NH-Me as a XxxYyyZzz tripeptide motif within a protein structure (2003) (5)
- Dependence of approximate ab initio molecular loge sizes on the quality of basis functions (1979) (5)
- Stabilities for the eight isomeric forms of the steroid skeleton (perhydrocyclopentanophenanthrene) (2000) (5)
- A conformational comparison of N- and C-protected methionine and N- and C-protected homocysteine (2003) (5)
- A theoretical study on the relative stability of β-thiovinyl cation and thiirenium ion (1972) (5)
- Conformational analysis of oxidized vitamin-C (2003) (5)
- Transition state infrared spectra for the trans-->cis isomerization of a simple peptide model. (2007) (5)
- Multidimensional conformational analysis of allyl methyl disulfide: a key component of garlic (2000) (5)
- Intramolecular sulfur-oxygen interaction in sulfonium compounds and sulfoxides (1989) (5)
- An ab initio exploratory study on the conformational features of the dipeptide MeCO-Ala-Ala-NH-Me in its four different configurations: determination of the behaviour of D-enantiomer amino acids within a peptide chain (2003) (5)
- Minimal basis study of inner‐shell ionization potentials for molecules containing sulfur: S,S‐Diphenyl‐N‐p‐Tolylsulfonyl‐Sulfilimine (1981) (5)
- A note on basis set contraction effects on one‐electron properties (1977) (5)
- Breaking and making of the S-S linkage via nucleophilic substitution. An ab initio study (1998) (5)
- N-acetyl-L-aspartic acid-N'-methylamide with side-chain orientation capable of external hydrogen bonding (2002) (5)
- Theoretical study on tertiary structural elements of beta-peptides: nanotubes formed from parallel-sheet-derived assemblies of beta-peptides. (2006) (5)
- Predicting the conformations of carvedilol based on its pharmacophore fragments: a gas phase and solvation ab initio and density functional study (2003) (4)
- Molecular structure and conformation : recent advances (1982) (4)
- Ramachandran backbone potential energy surfaces of aspartic acid and aspartate residues: Implications on allosteric sites in receptor-ligand complexations (2003) (4)
- An ab initio study on the protonation of formaldoxime in its ground and low-lying valence excited states. A model study for the early steps of acid-catalysed photochemical reactions (1996) (4)
- Thermodynamic functions of conformational changes: conformational network of glycine diamide folding, entropy lowering, and informational accumulation. (2006) (4)
- Bonding in selected normal (octet), hypervalent (decet) and super-hypervalent (duodecet) sulfur compounds (1989) (4)
- Gaussian wave functions for CH3 and NH 3 (1972) (4)
- Gas phase acidities of CH bonds adjacent to oxygen and to sulphur (1973) (4)
- A theoretical study of the stability of disulfide bridges in various β-sheet structures of protein segment models (2014) (4)
- On stabilization of pyramidal carbanionic centres by an adjacent sulphur 3d-orbital (1970) (4)
- A theoretical study of adiabatic proton transfer to allene in its ground and excited states (1988) (4)
- Water enhanced mechanism for CO2 – Methanol conversion (2020) (4)
- Structural changes of hydrogen bonded hexagonal trimers upon ionization (1999) (4)
- AMINO ACID CONFORMATIONAL ANALYSES OF PROTEINS (ACAP PROGRAM) (1996) (4)
- A MODEL MECHANISM OF NITRIC OXIDE (NO) FORMATION BY NO SYNTHASE (1999) (4)
- Exploiting diverse stereochemistry of β-amino acids: toward a rational design of sheet-forming β-peptide systems (2012) (4)
- Stabilities of isomeric bromonium ions C2H4Br (1983) (4)
- Molecular ageing: free radical initiated epimerization of thymopentin--a case study. (2014) (4)
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with gaussian type functions (1967) (4)
- Relaxation in torsional motion of triplet oxirane (1979) (4)
- An ab initio study of model compounds of fecapentaenes (1988) (4)
- Theoretical study of acid-catalyzed hydration of ground and excited state acetylenes (1988) (4)
- Reactivity of Ala-Gly dipeptide with β-turn secondary structure (2018) (4)
- An ab initio study of the structures of ethylidene (1976) (4)
- General and theoretical aspects of the thiol group (2010) (4)
- Radical Formation Initiates Solvent-Dependent Unfolding and β-sheet Formation in a Model Helical Peptide. (2016) (4)
- Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals (2001) (4)
- Theoretical Design, Synthesis, and In Vitro Neurobiological Applications of a Highly Efficient Two-Photon Caged GABA Validated on an Epileptic Case (2021) (3)
- A theoretical study of proton transfer to excited state HCN (1988) (3)
- Quantitative multidimensional conformational analysis of azadirachtin (1999) (3)
- Can NO2+ exist in bent or cyclic forms? (2001) (3)
- Heteroatom effect on potential energy topology. A novel reaction mechanism of stereospecific Staudinger synthesis (2014) (3)
- Changes in molecular properties with changes in molecular geometry: A partitioning into electronic and nuclear components (1977) (3)
- Peptides from non-amino acid sources III. Synthesis of diketopiperazine derivatives from ketene acetal. (1971) (3)
- Topomerization, tautomerization and deprotonation of S2H3⊕ (1990) (3)
- An exploratory study of 1,2- cis- and 1,2- trans-thiocarbamates of glucofuranosyl- and glucopyranosylamine 1 In honor of Professor Árpad Kucsman on the occasion of his 70th birthday. 1 (1998) (3)
- Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O (1982) (3)
- Simple relationship between total molecular correlation energies and LMO sizes (1981) (3)
- An ab initio study on selected models of 1,2-cis-and 1,2-trans-cyclic carbamates of glucopyranosyl amine (1997) (3)
- Impairment of a model peptide by oxidative stress: Thermodynamic stabilities of asparagine diamide Cα-radical foldamers (2014) (3)
- A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-l-Pro-l-Thr-NH-Me (2003) (3)
- Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives (1997) (3)
- Ab initio molecular orbital calculations on some selected boron(I) hydrides (1978) (3)
- Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets (1981) (3)
- A theoretical study on the acid catalysed hydration of excited state acetylene (1983) (3)
- An exploratory density functional study on N- and C- protected trans-α,β-didehydroalanine (2000) (3)
- Is there an O–H⋯C hydrogen bond in the cation of cis o-cresol? (2001) (3)
- Conformational-dependent basicity of carvedilol Fragment C: an ab initio study on the primary amine, aminoethoxy-2-methoxy-benzene (2003) (3)
- An ab initio study on ribo and deoxy-ribo models for nucleosides and nucleotides (1999) (3)
- The multidimensional conformational analysis for the backbone across the disrotatory axis at selected side-chain conformers of N-Ac-homocysteine-NHMe - an ab initio exploratory study (2003) (3)
- An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part II: adenosine (2003) (3)
- Synthesis and spectroscopic characterization of novel GFP chromophore analogues based on aminoimidazolone derivatives. (2019) (3)
- Constitutionally Symmetric, Structurally Uneven Sulfuranes. A Theoretical Study (1993) (3)
- Structural changes upon ionization of simple hydrogen bonded hexagonal dimers (1999) (3)
- Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 (2000) (3)
- Conversion of combustible municipal solid waste to methyl alcohol: an environmentally friendly technology (2008) (3)
- Theoretical and experimental ionization potentials of (CH3)2S and (CH3)2SO. The effect of substituents R on the sulphur ESCA shifts in the series R2S, R2SO, R2SO2 (1984) (3)
- THE STEREOCHEMISTRY OF HALOGEN DISPLACEMENT BY NITRATE ION RACEMIZATION AND RETENTION OF CONFIGURATION IN THE SYNTHESIS OF DINITRATE ESTERS (1965) (3)
- Ab initio study of the energy hypersurface of uneven sulfuranes: Dissociation of HCl from Cl-SH (OH)-Cl (1994) (2)
- Structural changes of triplet states of hydrogen bonded hexagonal dimers upon ionization and electron capture (1999) (2)
- Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol (2007) (2)
- Quantum Chemical Calculations on Small Protein Models (2014) (2)
- Controlled antioxidative steps of the cell. The concept of chalcogenicity (2013) (2)
- Endogenous neurotransmitters as anti-amigdaloidic agents: a density functional investigation of the interaction between melatonin and histidine (2003) (2)
- Polystyrene models. II. Ab initio study of isobutylbenzene (1992) (2)
- PEPTIDE POTENTIAL ENERGY SURFACES AND PROTEIN FOLDING (2007) (2)
- Dimension reduction in conformational analysis: a two-rotor mathematical model of amino acid diamide conformational potential energy surface (2017) (2)
- Network of hydrogen bonds in Pro-Ala-Pro and Pro-Phe-Pro diamides: a first principles study of Ala-->Phe point mutation in proline environment. (2009) (2)
- Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions (2013) (2)
- Ab initio study on thermal dissociation of diazo compounds (1991) (2)
- Vibrational analysis of AB initio potential energy surfaces for nitryl fluoride (1969) (2)
- Molecular orbital analysis of the effect of d- and l-alanyl residues on the glycine chirality within the tripeptide N-Ac-Ala-Gly[β]-Ala-NH-Me. An ab initio and DFT study (2003) (2)
- Strong and symmetric hydrogen bonding in the hydrogen di-superoxide anion (2000) (2)
- Hydroxyl radical piggybacking on hydrogen carbonate (2001) (2)
- An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms (2000) (2)
- An exploratory study of the conformational intricacy of selected fluoro-substituted carboxylic acids (2003) (2)
- A theoretical model investigation of the hydrogen-electrode processes of an acidic H2O2 fuel cell (1984) (2)
- A Theoretical Study of the Scavenging of O2-by NO in the Gas Phase and in Condensed Media (2001) (2)
- On the flexibility of beta-peptides. (2004) (2)
- A molecular orbital study of the stereochemistry and conformational stability of tetra-coordinate selenium in the selenocyclopropane system (1974) (2)
- Theoretical investigation of the conformational intricacies and thermodynamic functions of noradrenaline (2011) (2)
- Folded and unfolded conformations of the omega-3 polyunsaturated fatty acid family: ch(3)ch(2)[ch=chch(2)](b)[ch(2)](m)cooh: first principles study. (2006) (2)
- Thermodynamic functions of molecular conformations of (2-fluoro-2-phenyl-1-ethyl)ammonium ion and (2-hydroxy-2-phenyl-1-ethyl)ammonium ion as models for protonated noradrenaline and adrenaline: first-principles computational study of conformations and thermodynamic functions for the noradrenaline an (2009) (2)
- An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part I: 5-deoxyribose nicotinamide N-glycoside (2003) (2)
- Radicalicity: A scale to compare reactivities of radicals (2015) (2)
- The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of β-turns of peptides (2003) (2)
- MOLECULAR RECOGNITION AND BINDING MECHANISM OF N-ARALKYL SUBSTITUTED 2-AMINOINDANS AND THE DOPAMINE D 2 RECEPTOR (2007) (2)
- A theoretical overview of adiabatic proton transfer to HCCH in the 1Σg+ ground and 1,3Au excited states (1988) (2)
- Ab-initio SCF calculations on conformational space of peptides models (1991) (2)
- An ab initio study of halogen-olefin molecular complexes (1983) (2)
- Energy Managements in the Chemical and Biochemical World, as It may be Understood from the Systems Chemistry Point of View (2011) (2)
- Role of Aromacity, Ring Strain, and Stereochemistry of Selected Disulfides and Their Congeners in the Oxidative Linkage of DNA Strands at the Major Groove. A Computational Study (2006) (2)
- Quantum chemical analysis of the unfolding of a penta-glycyl 3(10)-helix initiated by HO({filled circle}), HO2({filled circle}), and O2(-{filled circle}). (2011) (1)
- The proton affinities of the acetylene molecule, and of the acetylide and diacetylide ions (1971) (1)
- Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4 (1981) (1)
- Gaussian basis sets for nitrogen; Properties of NH3 (1985) (1)
- Molecular Conformation and Potential Energy Surface Topology (1986) (1)
- Structures and stabilities of complexes between the atomic oxygen radical anion and hydrides of the first period (1998) (1)
- A theoretical study of excited state proton transfer to phenylacetylene and within o-hydroxy-phenylacetylene (1989) (1)
- Conformational analysis of substituted (E)-4-phenylbut-3-en-2-ones (2003) (1)
- Screening Constitutional Isomers of C3H2O2 for Thermodynamic Properties Obtained from Systematic Electron Structure Calculations (2015) (1)
- Ketene and Ammonia Forming Acetamide in the Interstellar Medium (2020) (1)
- Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfaces (1996) (1)
- Conformational analysis of the simplest chiral pseudo-peptide and selected derivatives (2000) (1)
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions (1966) (1)
- A THEORETICAL MODEL INVESTIGATION OF THE HYDROGEN-ELECTRODE PROCESSES OF AN ALKALINE HYDROGEN-OXYGEN FUEL CELL (1985) (1)
- Reply to comment on "Radicalicity: A scale to compare reactivities of radicals" (2016) (1)
- Electron density distribution analysis of the hydrogen-bonded cyclic dimers: (C2H5)2, (N2H3)2 and (HO2)2 in their neutral and ionic forms (1999) (1)
- An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model (2003) (1)
- A theoretical study of adiabatic proton transfer to simple substituted nitriles in their ground and excited states (1988) (1)
- The Future of the Drug Discovery Process and the Fate of the Pharmaceutical Industry An economical and scientific study (2009) (1)
- Some Fundamentals of Computational Theoretical Chemistry (1981) (1)
- Hexachlorophene and triclosan—exploratory ab initio structural analyses (2003) (1)
- Theoretical investigation of the sulphur K-LL auger energies and chemical shifts in a series of sulphur compounds (1980) (1)
- A theoretical model investigation of the hydrogen-electrode processes of an alkaline H2O2 fuel cell (1984) (1)
- Conformationally induced and conjugatively amplified doubly degenerate uneven sulfuranes (1994) (1)
- Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+ (1982) (1)
- ON THE PI-DONATING ABILITIES OF SULFUR AND OXYGEN. A COMPARATIVE QUANTUM CHEMICAL INVESTIGATION OF THE STATIC AND DYNAMIC PROPERTIES AND GAS PHASE ACIDITIES OF CH2OH(+) AND CH2SH(+) (1975) (1)
- Putative mechanisms of peroxybicarbonate formation (2007) (1)
- Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations (2012) (1)
- Molecular orbitals studies on two limiting structures of conjugated vinyl cation, C4H4F+ (1978) (1)
- Some Fundamentals of Molecular Orbital Computations (1991) (1)
- Constitutionally Symmetric, Structurally Uneven Sulfuranes (1993) (1)
- Sugars in space: a quantum chemical study on the barrierless formation of dihydroxyacetone in the interstellar medium (2020) (1)
- Structure-Activity Relationship of Dicoumarol Derivatives as anti- Staphylococcus aureus (Staph Infection) Agents (2019) (1)
- Catalyzed-like water enhanced mechanism of CO2 conversion to methanol (2021) (1)
- An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides (2018) (1)
- Concerning the nature of transition structures for the hydration of ketenes (1992) (1)
- Quantum Chemical Study of the Formation of Urea in Interstellar Medium (2020) (1)
- A conformational analysis of histamine, and its protonated or deprotonated forms: an ab initio study (2003) (1)
- Oxidatively-mediated in silico epimerization of a highly amyloidogenic segment in the human calcitonin hormone (hCT15-19) (2019) (1)
- How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids (2017) (1)
- Intermolecular interactions of small biologically active molecules: acetone, methylamine and water; methyl phosphate, water and divalent ions; phenol and water; N-Ac-l-Gly-NH-Me and water (2003) (1)
- Flip-flops in fluorinated o-cresol (2000) (1)
- Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin (2015) (1)
- Diazo-coupling reactions of cycloheptatrienols: a combined experimental and theoretical study (1995) (1)
- Macromolecular environment effect on : breaking and making of S – S linkages via nucleophilic substitution (1991) (1)
- An exploratory conformational analysis of d and l β-6-deoxyglucose. An ab initio and DFT approach (2003) (1)
- Energy Surfaces in Quantum Chemistry (1980) (1)
- A refined theoretical investigation of the hydrogen-electrode processes of an acidic hydrogen-oxygen fuel cell (1991) (1)
- QUANTUM CHEMICAL STUDIES ON ELECTROPHILIC ADDITION. IV. REACTION OF THE NITRENIUM ION WITH ETHYLENE AND A COMPARISON OF THE EFFECTIVENESS OF NH2, OH, F, CL AND SH AS BRIDGING SUBSTITUENTS (1980) (0)
- A Mathematical Model for Analytical Fitting of Amino Acid Diamide Conformational Potential Energy Surfaces (2017) (0)
- Solvent effect on the Thermodynamics of the Oxidation of Potential Antioxidant Garlic Compounds (2012) (0)
- 14. Computational study of the aromaticity and antiaromaticity of cyclic organophosphorus compounds containing a single phosphorus atom (2018) (0)
- A Theoretical Study on the Formation and Decomposition Mechanisms of Some Three-Membered Ring Systems (1974) (0)
- Plaque Structure, Prevention and Possible Cure of Alzheimer’s Disease: An Exploratory First Principle Molecular Computational Study (2009) (0)
- Recent advances in the theoretical treatment of acid derivatives (2010) (0)
- CONFORMATIONS OF THE THIATHIOPHTHENES AND RELATED MOLECULES. AB INITIO SCF-MO CALCULATIONS (1977) (0)
- A QUANTUM CHEMICAL STUDY ON ELECTROPHILIC ADDITION PART 1, REACTION OF FLUORINE WITH ETHYLENE (1975) (0)
- THEORETICAL AND EXPERIMENTAL IONIZATION POTENTIALS OF DIMETHYL SULFIDE AND DIMETHYL SULFOXIDE. THE EFFECT OF SUBSTITUENTS R ON THE SULFUR ESCA SHIFTS IN THE SERIES R2S, R2SO, R2SO2 (1985) (0)
- Ab initio Conformational Analysis of Protein Subunits: A Case Study of the Serine Diamide Model (2010) (0)
- Theoretical studies on positively charged molecular species (1979) (0)
- General and theoretical aspects of organic compounds containing selenium or tellurium (2010) (0)
- STABILIZATION OF THIIRENIUM ION AND β-THIOVINYL CATION BY METHYL SUBSTITUTION (1979) (0)
- A MECHANISTIC STUDY OF THE ION-MOLECULE GAS-PHASE REACTION: CH3+ + CH4 → CH3CH2+ + H2 (1982) (0)
- From submolecular biology to submolecular medicine The legacy of Albert Szent-Györgyi (2003) (0)
- Searching for the Simplest Structural Units to Describe the Three- Dimensional Structure of Proteins (1996) (0)
- Are nitrate esters likely to produce peroxy containing species (2003) (0)
- D266Y - a new alpha galactosidase A gene mutation detected in a Hungarian family with Fabry disease - Experimental and theoretical investigation (2009) (0)
- Ab initio and density functional study of the conformational space of 1C4 ALFA -L-fucose (1997) (0)
- A QUANTUM CHEMICAL STUDY ON THE RELATIVE THERMODYNAMIC STABILITIES OF THE TWO ISOMERIC SPECIES OF C2H3S( (1975) (0)
- Some Theoretical Questions Concerning the Mechanism of Fischer-Tropsch Synthesis (1982) (0)
- Selenium glycoside as a delivery vehicle for selenium supplements (2011) (0)
- THEORETICAL STUDIES OF OXIRANE (C2H4O) ISOMERS. PART 1. ACETALDEHYDE GROUND, TRIPLET N → Π* AND TRIPLET N → 3S ELECTRONIC STATES (1983) (0)
- The quantification of side-chain/backbone interaction (1993) (0)
- The electronic structure and one-electron properties of BH computed from SCF and CI wave functions (1977) (0)
- An AB initio treatment of the dependence on amine basicity of the relative energies of neutral orthoamide intermediates in amide hydrolysis. (1977) (0)
- Synthesis and photolysis of aromatic nitrate esters (1962) (0)
- AN ′AB INITIO′ STUDY OF THE EFFECT OF SUBSTITUENTS ON PROTONATION OF THE CARBONYL GROUP (1974) (0)
- Structure and stability of ammonium-sulfate and guanidium-sulfate complex (1998) (0)
- An exploratory ab initio study on the conformations of ethylguanidine in its neutral (CH 3 -CH 2 -NH-C(=NH)NH 2 ) and protonated (CH 3 -CH 2 -NH-C(NH 2 ) 2 ) forms (2000) (0)
- Monoethanolamine Assisted Co2 Hydrogenation to Methanol (2022) (0)
- The structure of the acenaphthene-1,2-diol dinitrates and their reaction with pyridine (1959) (0)
- Aromaticity and Antiaromaticity of 4-Membered P-Heterocycles (2009) (0)
- Computational Theoretical Organic Chemistry : Proceedings of the NATO Advanced Study Institute held at Menton, France, June 29-July 13, 1980 (1981) (0)
- Carcinogenic Fried Foods: An ab initio computational study of a model decarboxylated Schiff base of Asparagine as a precursor in carcinogenic acrylamide formation (2013) (0)
- AN AB INITIO STUDY OF THE A(AC)1 HYDROLYSIS MECHANISM OF FORMAMID (1973) (0)
- NEAR-MOLECULAR HARTREE-FOCK WAVEFUNCTIONS FOR CH3O(-), CH3OH, AND CH3OH2(+) (1974) (0)
- Bonding Between Nonbonded Sulfur and Oxygen Atoms in Selected Organic Molecules (A Quantum Chemical Study). (1987) (0)
- Ortho-Methoxy Group as a Mild Inhibitor of the Reactions Between Carboxylic Acid and Phenols (2017) (0)
- Addition. The Stereochemistry and Ultraviolet Spectra of Simple Nitrate Esters. Comments of Malcolm F. Fox: The Need for Caution in Absorption Profile Resolution by Computer (1974) (0)
- Quantifying the intrinsic effects of two point mutation models of pro-pro-pro triamino acid diamide. A first-principle computational study. (2007) (0)
- D 266 Ya new alpha galactosidase A gene mutation detected in a Hungarian family with Fabry disease-Experimental and theoretical investigation (2008) (0)
- Role of Aromacity, Ring Strain, and Stereochemistry of Selected Disulfides and Their Congeners in the Oxidative Linkage of DNA Strands at the Major Groove. A Computational Study. (2007) (0)
- Protonation of Simple Unsaturated Organic Compounds in Their Electronic Ground and Low Lying Excited States (1993) (0)
- Experimental and Theoretical Investigation of the Acidity of Monosubstituted Acetylenes (2010) (0)
- Diaza-Coupling Reactions of Cycloheptatrienols: A Combined Experimental and Theoretical Study. (1995) (0)
- Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions (1966) (0)
- Molecular orbital computations on lipids: modular numbering (2003) (0)
- A Prelude to Design Biofriendly Nanostructural Arms using Biological Hinges as Models First Principle Conformational Analysis on the Ala→ Phe Point Mutation in Proline Environment (2008) (0)
- Climate change indicates that a balanced environment is a historic requirement (2021) (0)
- Ab Initio SCF Calculations on Conformational Space of Peptide Models (2008) (0)
- Exploiting diverse stereochemistry of β-amino acids: toward a rational design of sheet-forming β-peptide systems (2011) (0)
- OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES (1981) (0)
- Supplementary Information High efficiency two-photon uncaging by correction of spontaneous hydrolysis (2018) (0)
- A prelude to building mathematical models for polypeptide folding: analysis on the conformational potential energy hypersurface cross-sections of N-acetyl-glycyl-glycine-N′-methylamide (2018) (0)
- First Principle Molecular Computational Study of Peptide Models and Point Mutations (2010) (0)
- Chemistry as an Exact Science (1991) (0)
- Breaking and Making of S−S Linkages Via Nucleophilic Substitution (2008) (0)
- Carbohydrate modeling, past, present and future (1997) (0)
- Ab initio SCF calculations of 3P Mg and Be atom activation of methane (1988) (0)
- Conformations of Triplet Carbonyl Compounds: Formaldehyde, Acetaldehyde, Propionaldehyde and Acetone (UHF-Berechnungen mit STOSG-Basissatz). (1982) (0)
- A theoretical model investigation of the oxygen-electrode processes of an acidic hydrogen-oxygen fuel cell (1992) (0)
- A THEORETICAL MODEL FOR THE BAEYER-VILLIGER REARRANGEMENT (1974) (0)
- THE GAUCHE EFFEKT, A STUDY OF LOCALIZED MOLECULAR ORBITALS AND EXCITED‐STATE GEOMETRIES IN FCH2OH (1973) (0)
- Reply to the 'Comment on "Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory"' by S. A. Glover, Phys. Chem. Chem. Phys., 2019, 21, 18012. (2019) (0)
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