I. Csizmadia

发表

Quantum Chemical Calculations on Small Protein Models

I. Jákli, A. Perczel, B. Viskolcz, 2014 .

Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients

P. Mezey, I. Csizmadia, R. Kari, 1975 .

The utility of the four-dimensional ramachandran map for the description of peptide conformations

I. Csizmadia, A. Perczel, M. Kajtár, 1991 .

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

B. Penke, I. Csizmadia, M. Sahai, 2003 .

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

I. Csizmadia, G. Chass, A. R. Sheraly, 2003 .

A geometrical algorithm to search the conformational space (GASCOS) of flexible molecules

R. Enriz, I. Csizmadia, L. Santagata, 1999 .

AMINO ACID CONFORMATIONAL ANALYSES OF PROTEINS (ACAP PROGRAM)

A. Perczel, I. Csizmadia, P. Hudáky, 1996 .

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

A. Perczel, I. Csizmadia, J. Ladik, 1995 .

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

A. Perczel, I. Csizmadia, M. McGovern, 1994 .

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

J. Rivail, W. Viviani, A. Perczel, 1993 .

Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps

A. Perczel, I. Csizmadia, M. McAllister, 1993 .

A study on the backbone/side-chain interaction in N-formyl-(L)serineamide

J. Ángyán, A. Perczel, I. Csizmadia, 1990 .

Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface

J. Polanyi, W. Wong, I. Csizmadia, 1969 .

Hydrogen-Bonding Ability of a Methyl Group

I. Csizmadia, S. Jensen, T. Tang, 2003 .

Stabilities for the eight isomeric forms of the steroid skeleton (perhydrocyclopentanophenanthrene)

I. Csizmadia, K. Tantuco, E. Deretey, 2000 .

Validation of the SPROUT de novo design program

Imre G. Csizmadia, Aniko Simon, Zsolt Zsoldos, 2003 .

High efficiency two-photon uncaging coupled by the correction of spontaneous hydrolysis.

G. Katona, Gergely Szalay, A. Kaszas, 2018, Organic & biomolecular chemistry.

Average dipole polarizabilities from the unsold approximation and ab initio data

I. Csizmadia, M. Sylvain, 1987 .

Localized Intrapair Correlation in NH4+, NH3, NH2−, NH2−, and N3−. A Comparison of SEP Geminals, Interacting Geminals, and IEP Geminals

M. Robb, I. Csizmadia, 1971 .

A theoretical model investigation of the hydrogen-electrode processes of an alkaline H2O2 fuel cell

R. D. Venter, M. R. Peterson, R. Poirier, 1984 .

Conformational study of protonated, neutral, and deprotonated formamide

M. R. Peterson, R. Poirier, T. Zielinski, 1982 .

Theory of lone pairs. IV. Molecular ion hole states of ten‐electron hydrides. Molecular ionization potentials and proton affinities by direct SCF calculations

M. Robb, I. Csizmadia, R. Daudel, 1982 .

Conformational potential energy curves of acetophenone and α-substituted acetophenones

R. Enriz, H. Baldoni, I. Csizmadia, 1999 .

Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol

B. Viskolcz, I. Csizmadia, S. N. Fejer, 2007 .

A comparative quantum chemical study of ethylcarbonium ion and hydroxymethylcarbonium ion

I. Csizmadia, L. M. Tel, S. Wolfe, 1973 .

Gas phase acidities of CH bonds adjacent to oxygen and to sulphur

I. Csizmadia, L. M. Tel, S. Wolfe, 1973 .

The structure of an α-sulfonyl carbanion [29]

A. Rauk, I. Csizmadia, S. Wolfe, 1969 .

A quantum mechanical study of proton exchange in sulfoxides with retention and inversion of configuration

A. Rauk, I. Csizmadia, S. Wolfe, 1969 .

On stabilization of pyramidal carbanionic centres by an adjacent sulphur 3d-orbital

A. Rauk, I. Csizmadia, L. M. Tel, 1970 .

A theoretical study of the Edward–Lemieux effect (the anomeric effect). The stereochemical requirements of adjacent electron pairs and polar bonds

A. Rauk, I. Csizmadia, L. M. Tel, 1971 .

Stereochemical consequences of adjacent electron pairs. Theoretical study of rotation-inversion in ethylene dicarbanion

I. Csizmadia, L. M. Tel, S. Wolfe, 1972 .

Ab initio investigation on the σ-π interactions in the electronic states of s-trans-1,3-butadiene

I. Csizmadia, P. Clark, 1972 .

Binding properties of carbohydrate sulfamates based on ab initio 6–31 + G∗∗ calculations on N-methyl and N-ethyl sulfamate anions

I. Csizmadia, D. Lamba, T. Tang, 1996 .

Quantum chemical analysis of the unfolding of a penta-alanyl 3(10)-helix initiated by HO(•), HO2(•) and O2(-•).

B. Viskolcz, I. Csizmadia, M. Owen, 2011, The journal of physical chemistry. B.

Quantum chemical analysis of the unfolding of a penta-glycyl 3(10)-helix initiated by HO(●), HO2(●), and O2(-●).

B. Viskolcz, I. Csizmadia, M. Owen, 2011, The Journal of chemical physics.

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

I. Csizmadia, G. Chass, Z. Zsoldos, 2003 .

Impairment of a model peptide by oxidative stress: Thermodynamic stabilities of asparagine diamide Cα-radical foldamers

I. Jákli, A. Perczel, B. Viskolcz, 2014 .

Bonding between nonbonded sulfur and oxygen atoms in selected organic molecules (a quantum chemical study)

J. Ángyán, R. Poirier, I. Csizmadia, 1987 .

An exploratory density functional study on N- and C- protected trans-α,β-didehydroalanine

I. Csizmadia, A. K. Füzéry, 2000 .

Extended apolar beta-peptide foldamers: the role of axis chirality on beta-peptide sheet stability.

A. Perczel, I. Csizmadia, G. Pohl, 2010, The journal of physical chemistry. B.

The Effect of Newly Developed OPLS-AA Alanyl Radical Parameters on Peptide Secondary Structure.

I. Komáromi, B. Viskolcz, I. Csizmadia, 2012, Journal of chemical theory and computation.

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions

J. W. Moskowitz, M. Harrison, I. Csizmadia, 1967 .

Radicalicity: A scale to compare reactivities of radicals

B. Viskolcz, I. Csizmadia, S. Jensen, 2015 .

Hydroxyl radical piggybacking on hydrogen carbonate

I. Csizmadia, S. Jensen, 2001 .

Formation of acetamide in interstellar medium

B. Viskolcz, I. Csizmadia, J. J. S. Villar, 2018, Molecular Astrophysics.

Ab initio conformational space study of model compounds of O-glycosides of serine diamide.

A. Perczel, I. Csizmadia, G. Csonka, 2002, Chemistry.

Structure and fragmentation of b2 ions in peptide mass spectra

I. Csizmadia, T. Tang, A. G. Harrison, 2000, Journal of the American Society for Mass Spectrometry.

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

I. Csizmadia, A. G. Harrison, G. Chass, 2004 .

Disulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics

B. Viskolcz, I. Csizmadia, S. Jensen, 2012 .

Antioxidant potential of glutathione: a theoretical study.

B. Viskolcz, I. Csizmadia, B. Jójárt, 2011, The journal of physical chemistry. B.

Conformational analysis of substituted (E)-4-phenylbut-3-en-2-ones

I. Csizmadia, T. Polgár, G. Tasi, 2003 .

Conformation-dependent ˙OH/H2O2 hydrogen abstraction reaction cycles of Gly and Ala residues: a comparative theoretical study.

B. Viskolcz, I. Csizmadia, M. Szőri, 2012, The journal of physical chemistry. B.

Density functional theory investigation of the alkyl-alkyl Negishi cross-coupling reaction catalyzed by N-heterocyclic carbene (NHC)-Pd complexes.

I. Csizmadia, G. Chass, D. Fang, 2009, Chemistry.

The role of optimum supplementary d-orbitals for hypervalent selenium compounds

J. Ángyán, R. Poirier, I. Csizmadia, 1986 .

Reactivity of Ala-Gly dipeptide with β-turn secondary structure

B. Viskolcz, I. Csizmadia, Klara Gerlei, 2018 .

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

B. Viskolcz, I. Csizmadia, B. Jójárt, 2013, PloS one.

Theoretical Study on the Proton Affinity of Small Molecules Using Gaussian Basis Sets in the LCAO-MO-SCF Framework

I. Csizmadia, A. C. Hopkinson, K. Yates, 1968 .

Will ab initio and DFT drug design be practical in the 21st Century

I. Csizmadia, E. Deretey, M. Patel, 1999 .

Rotational barriers for selected polyfluorobiphenyl (PFB), polychlorobiphenyl (PCB) and polybromobiphenyl (PBB) congeners

I. Csizmadia, M. Nowakowska, J. Guillet, 1991 .

alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent.

A. Rashin, A. Perczel, I. Csizmadia, 2001, Journal of the American Chemical Society.

Exploratory study on the full conformation space of α-tocopherol and its selected congeners

B. Penke, I. Csizmadia, G. Chass, 2003 .

Breaking and making of the S-S linkage via nucleophilic substitution. An ab initio study

J. Rivail, W. Viviani, A. Perczel, 1998 .

A full conformational space analysis of bilirubin

F. Tomás-Vert, I. Csizmadia, S. Jensen, 2009 .

Theoretical model for the Baeyer-Villiger rearrangement

I. Csizmadia, M. Winnik, V. Stoute, 1974 .

An ab initio conformational study on captopril

R. Enriz, I. Csizmadia, L. L. Torday, 2003 .

Structure and bonding of H3CCuH

G. Ozin, R. Poirier, I. Csizmadia, 1983 .

A theoretical overview of adiabatic proton transfer to HCCH in the 1Σg+ ground and 1,3Au excited states

I. Csizmadia, K. Yates, P. Martin, 1988 .

Ketene and Ammonia Forming Acetamide in the Interstellar Medium

I. Csizmadia, Jon Babi, Natalie J. Galant, 2020, Journal of Undergraduate Life Sciences.

Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods

A. Perczel, I. Csizmadia, A. Czajlik, 2006, Physical biology.

Multidimensional conformational analysis of allyl methyl disulfide: a key component of garlic

A. C. Lin, I. Csizmadia, E. Deretey, 2000 .

Structure and stability of ammonium-sulfate and guanidium-sulfate complex

I. Csizmadia, D. Fang, T. Tang, 1998 .

Geometry dependence of the proton affinities in the electronic ground, excited triplet and ionized doublet states of H2CO and H2COH+

M. Robb, I. Csizmadia, O. Strausz, 1982 .

Vertical proton affinities of CH2O and CH2OH+ in their ground singlet, excited triplet and ionized doublet states

M. Robb, I. Csizmadia, G. Theodorakopoulos, 1978 .

Near‐molecular Hartree‐Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+

I. Csizmadia, L. M. Tel, S. Wolfe, 1973 .

Ab initio investigation of the structure and reactivity of vinyl ethers

M. R. Peterson, I. Csizmadia, A. Kresge, 1991 .

Ab initio calculations on sulfur‐containing compounds. II. One‐electron properties of H2S

R. Poirier, I. Csizmadia, R. Kari, 1984 .

The electronic structure of nickel carbide

K. Morokuma, K. Kitaura, I. Csizmadia, 1982 .

Quantum Chemical Study of the Formation of Urea in Interstellar Medium

I. Csizmadia, Jon Babi, Natalie J. Galant, 2020, Journal of Undergraduate Life Sciences.

The use of theoretical indices for the characterization of SO linkage multiplicity

J. Ángyán, I. Csizmadia, C. Bonnelle, 1988 .

Bonding Between Nonbonded Sulfur and Oxygen Atoms in Selected Organic Molecules (A Quantum Chemical Study).

J. Ángyán, R. Poirier, I. Csizmadia, 1987 .

The generalized separated electron pair model. II. An application to NH 4+, NH3, NH 2−, NH2− and N3−

M. Robb, I. Csizmadia, 1971 .

A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond

P. Mezey, I. Csizmadia, A. C. Hopkinson, 1977 .

Do theoretical physicists care about the protein-folding problem?

A. Tarancón, P. Echenique, I. Csizmadia, 2004, q-bio/0407024.

Quantum chemical studies on electrophilic addition: Part IV. Reaction of bromine with ethylene

P. Mezey, R. Poirier, I. Csizmadia, 1981 .

Controlled antioxidative steps of the cell. The concept of chalcogenicity

B. Viskolcz, I. Csizmadia, S. Jensen, 2013 .

Organic sulfur chemistry : theoretical and experimental advances

F. Bernardi, I. Csizmadia, A. Mangini, 1985 .

A GROUP ORBITAL STUDY OF LITHIUM HYDRIDE

M. P. Barnett, I. Csizmadia, B. Sutcliffe, 1964 .

Water enhanced mechanism for CO2 – Methanol conversion

P. Mizsey, B. Viskolcz, I. Csizmadia, 2020 .

CARBOXYLIC ACID ENOLS FROM THE HYDRATION OF KETENES : A THEORETICAL INVESTIGATION

M. R. Peterson, J. Andraos, I. Csizmadia, 1991 .

Protonation of ketene and vinylketene: Relative stabilities of isomeric cationic products

M. R. Peterson, I. Csizmadia, R. Leung-Toung, 1989 .

Relaxation in torsional motion of triplet oxirane

I. Csizmadia, O. Strausz, R. Gosavi, 1979 .

Ab initio MO calculation of the Be(23P) + CH4 reaction

P. Mezey, F. Bernardi, I. Csizmadia, 1978 .

An ab initio study of the rearrangement of carbonyl compounds to oxacarbenes

I. Csizmadia, P. Yates, K. Yates, 1977 .

A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide

P. Mezey, I. Csizmadia, R. Kari, 1975 .

A Theoretical Study on the Formation and Decomposition Mechanisms of Some Three-Membered Ring Systems

I. Csizmadia, 1974 .

An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene

I. Csizmadia, W. J. Haines, 1973 .

Gaussian wave functions for CH3 and NH 3

I. Csizmadia, R. Kari, 1972 .

Atropisomerism of the Asn α radicals revealed by Ramachandran surface topology.

I. Jákli, A. Perczel, B. Viskolcz, 2013, The journal of physical chemistry. B.

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

R. Poirier, I. Csizmadia, R. Daudel, 1981 .

Reaction profiling of the MAO-B catalyzed oxidative deamination of amines in Alzheimer's disease

B. Penke, B. Viskolcz, I. Csizmadia, 2003 .

A note on scf mo ci calculations on the ground and low-lying excited states of rectangular H4: an excimer model system

I. Csizmadia, J. Goddard, J. D. Goddard, 1976 .

Gaussian basis sets for nitrogen; Properties of NH3

R. Poirier, I. Csizmadia, R. Kari, 1985 .

Substituent effects on the acidity of the acetylenic proton: An ab initio study

M. R. Peterson, I. Csizmadia, M. Powell, 1983 .

An ab initio study of halogen-olefin molecular complexes

M. R. Peterson, I. Csizmadia, G. Schmid, 1983 .

An ab initio study of the structure of the 2-chloroethyl radical

I. Csizmadia, A. C. Hopkinson, M. Lien, 1980 .

Quantum chemical studies on electrophilic addition

I. Csizmadia, A. C. Hopkinson, K. Yates, 1980 .

Dependence of approximate ab initio molecular loge sizes on the quality of basis functions

P. Mezey, I. Csizmadia, R. Daudel, 1979 .

The instability of the planar structure of carbanion ⊖:CH2-CN

P. Mezey, M. Robb, I. Csizmadia, 1978 .

A preliminary investigation on the thermodynamic stability of triplet carbenoid isomers of silaethylene

I. Csizmadia, G. Theodorakopoulos, O. Strausz, 1978 .

Quantum chemical studies on electrophilic addition

I. Csizmadia, A. C. Hopkinson, K. Yates, 1978 .

Quantum chemical studies on electrophilic addition

I. Csizmadia, A. C. Hopkinson, K. Yates, 1977 .

A non-empirical molecular orbital study of valence tautomers of C2H3N

I. Csizmadia, A. C. Hopkinson, K. Yates, 1977 .

Calculations on the singlet-triplet energy separations of silaethylene

P. Mezey, M. Robb, I. Csizmadia, 1977 .

Theoretical conformational analysis of a simple sulphilimine model

P. Mezey, I. Csizmadia, G. Theodorakopoulos, 1975 .

The π-donating ability of heteroatoms in α-substituted methyl cations

N. D. Epiotis, F. Bernardi, I. Csizmadia, 1975 .

Mechanism of the Wolff rearrangement

I. Csizmadia, O. Strausz, Jose L. Font, 1968 .

In silico study of full-length amyloid beta 1-42 tri- and penta-oligomers in solution.

B. Penke, S. Marrink, R. Enriz, 2009, The journal of physical chemistry. B.

Endogenous neurotransmitters as anti-amigdaloidic agents: a density functional investigation of the interaction between melatonin and histidine

B. Penke, I. Csizmadia, Luca F. Pisterzi, 2003 .

An attempted application of the extended hückel molecular orbital approach to reactions involving charged species

R. McClelland, I. Csizmadia, A. Hopkinson, 1969 .

A mechanistic study of the ion—molecule gas-phase reaction: CH+3 + CH4 → CH3CH+2 + H2

M. R. Peterson, R. Poirier, I. Csizmadia, 1982 .

Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O

R. Poirier, I. Csizmadia, R. Daudel, 1982 .

Conformations of triplet carbonyl compounds: Formaldehyde, acetaldehyde, propionaldehyde and acetone

M. R. Peterson, I. Csizmadia, O. Strausz, 1981 .

Simple relationship between total molecular correlation energies and LMO sizes

M. R. Peterson, R. Poirier, I. Csizmadia, 1981 .

Conformational energy surfaces of triplet‐state isomeric methyloxiranes

I. Csizmadia, O. Strausz, G. R. Demare, 1980 .

The effects of optimization and scaling of AO exponents on molecular properties

P. Mezey, I. Csizmadia, R. Kari, 1977 .

Conformations of the thiathiophthenes and related molecules

I. Csizmadia, G. Theodorakopoulos, S. C. Nyburg, 1977 .

An AB initio treatment of the dependence on amine basicity of the relative energies of neutral orthoamide intermediates in amide hydrolysis.

I. Csizmadia, R. Kluger, C. Lam, 1977 .

A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers

P. Mezey, I. Csizmadia, J. Goddard, 1975 .

Conformational analysis of oxidized vitamin-C

B. Viskolcz, I. Csizmadia, V. Kónya, 2003 .

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

A. Perczel, I. Csizmadia, P. Hudáky, 2000 .

Modeling rate-controlling solvent effects. The pericyclic meisenheimer rearrangement of N-propargylmorpholine N-oxide.

I. Csizmadia, I. Hermecz, Z. Mucsi, 2005, Journal of the American Chemical Society.

Unimolecular fragmentation of some gaseous protonated amines

M. R. Peterson, R. Poirier, I. Csizmadia, 1986 .

Ab initio study of methylcarbene and the stereochemistry of its rearrangement to ethylene

I. Csizmadia, K. Yates, J. Altmann, 1974 .

Prospects in computational molecular medicine: a millennial mega-project on peptide folding

A. Perczel, I. Csizmadia, A. K. Füzéry, 2000 .

Amide Activation in Ground and Excited States

B. Rózsa, I. Csizmadia, Z. Mucsi, 2018, Molecules.

A quantitative scale for the extent of conjugation of substituted olefines.

B. Viskolcz, I. Csizmadia, G. Chass, 2009, Journal of Physical Chemistry A.

Systemic energy management by strategically located functional components within molecular frameworks, determined by systems chemistry.

I. Csizmadia, G. Chass, Z. Mucsi, 2009, The journal of physical chemistry. B.

Amidicity change as a significant driving force and thermodynamic selection rule of transamidation reactions. A synergy between experiment and theory.

I. Csizmadia, G. Chass, Z. Mucsi, 2008, Journal of Physical Chemistry B.

A quantitative scale for the extent of conjugation of the amide bond. Amidity percentage as a chemical driving force.

A. Tsai, B. Viskolcz, I. Csizmadia, 2007, Journal of Physical Chemistry A.

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

I. Csizmadia, H. Pang, T. Tang, 1994 .

The influence of exocyclic phosphorous substituents on the intrinsic stability of four-membered heterophosphetes : a theoretical study

G. Keglevich, B. Viskolcz, I. Csizmadia, 2008 .

Can Four‐Membered Heterophosphete Structures Exist? The Contribution of Phosphorus d Orbitals to Antiaromaticity

G. Keglevich, B. Viskolcz, I. Csizmadia, 2007 .

Ab Initio LCAO–MO–SCF Calculations on Formic Acid, Formate Ion, and Protonated Formic Acid

I. Csizmadia, A. C. Hopkinson, K. Yates, 1970 .

Application of the systems chemistry approach on the ammonolysis of 1-ethoxycarbonyl- and 1-phenoxycarbonyl-3-(2-thienyl)oxindoles. A method to predict reactivity.

G. Simig, I. Csizmadia, Balázs Volk, 2012, The Journal of organic chemistry.

Heteroatom effect on potential energy topology. A novel reaction mechanism of stereospecific Staudinger synthesis

G. Keglevich, I. Csizmadia, P. Ábrányi‐Balogh, 2014 .

Nonempirical LCAO MO SCF Calculation on Acetylene, Vinylidene Carbene, and the Vinyl Cation

I. Csizmadia, A. C. Hopkinson, K. Yates, 1971 .

Conformations of ethylbenzene (CH3CH2Ph). An ab initio study

I. Csizmadia, Ö. Farkas, P. Császár, 1996 .

Quantum chemical interpretation of the rotational isomerism and electronic spectra of α-diazo ketones

I. Csizmadia, P. Yates, O. Meresz, 1969 .

Ab initio SCF-MO study of the reaction intermediates formed by addition of thiohypochlorous acid to ethylene

P. Mezey, I. Csizmadia, G. Schmid, 1977 .

The geometry and electronic structure of substituted Schiff's bases☆

I. Csizmadia, S. A. Houlden, 1969 .

Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory.

B. Viskolcz, I. Csizmadia, P. Ábrányi‐Balogh, 2013, Physical chemistry chemical physics : PCCP.

A quantitative scale for the degree of aromaticity and antiaromaticity: a comparison of theoretical and experimental enthalpies of hydrogenation.

B. Viskolcz, I. Csizmadia, Z. Mucsi, 2007, The journal of physical chemistry. A.

A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide

B. Viskolcz, I. Csizmadia, B. Jójárt, 2011 .

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.

I. Csizmadia, G. Chass, Z. Mucsi, 2019, Physical chemistry chemical physics : PCCP.

An exploratory study to investigate possible simple descriptors in order to predict relative activity of antiepileptic enaminones

E. Castro, I. Csizmadia, M. Estrada, 2008 .

PHOTOLYSIS OF NITRATE ESTERS—II. SOLUTION PHOTOLYSIS OF ARALKYL NITRATE ESTERS: KINETICS, ESR SPECTRA, AND PHOTOPRODUCTS

I. Csizmadia, L. D. Hayward, 1965 .

The electronic spectra of carbonyl compounds—I. Spectra and molecular orbital calculations for α-silyl and α-germyl ketones

I. Csizmadia, K. Yates, F. Agolini, 1968 .

AB Initio molecular orbital calculations on the si2h4molecule

R. Poirier, I. Csizmadia, R. Kari, 1978 .

Intramolecular ligand exchange in phosphoranes. A comparison of Berry pseudorotation and turnstile rotation

I. Csizmadia, K. Yates, J. Altmann, 1976 .

The electronic spectra of carbonyl compounds—II: Spectra and molecular orbital calculations for typical acetyl and benzoyl systems

I. Csizmadia, K. Yates, Sandra L. Klemenko, 1969 .

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

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

THE STEREOCHEMISTRY OF HALOGEN DISPLACEMENT BY NITRATE ION RACEMIZATION AND RETENTION OF CONFIGURATION IN THE SYNTHESIS OF DINITRATE ESTERS

I. Csizmadia, L. D. Hayward, M. Jackson, 1965 .

On the flexibility of β‐peptides

Imre G. Csizmadia, Tamás Beke, András Perczel, 2004, J. Comput. Chem..

Exploiting diverse stereochemistry of β-amino acids: toward a rational design of sheet-forming β-peptide systems

A. Perczel, I. Csizmadia, T. Beke-Somfai, 2012, Amino Acids.

Theoretical Study on Tertiary Structural Elements of β-peptides: Nanotubes Formed from Parallel-Sheet-Derived Assemblies of β-Peptides

A. Perczel, I. Csizmadia, Tamás Beke, 2006 .

The role of entropy in initializing the aggregation of peptides: a first principle study on oligopeptide oligomerization.

I. Jákli, A. Perczel, I. Csizmadia, 2012, Physical chemistry chemical physics : PCCP.

Mechanism of the Wolff rearrangement. 6. Ab initio molecular orbital calculations on the thermodynamic and kinetic stability of the oxirene molecule

I. Csizmadia, O. Strausz, R. Gosavi, 1976 .

Mechanism of the Wolff rearrangement. V. Semiempirical molecular orbital calculations on .alpha.-diazo ketones, oxirenes, and related reaction intermediates

I. Csizmadia, O. Strausz, H. E. Gunning, 1973 .

Stability issues of covalently and noncovalently bonded peptide subunits

Imre G. Csizmadia, András Perczel, Péter Hudáky, 2004, J. Comput. Chem..

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

ANDRÁS PERCZEL, ÖDÖN FARKAS, IMRE JÁKLI, 2003, J. Comput. Chem..

Conformational analysis and structural study by ab initio gradient geometry optimizations of the model tripeptide N-formyl L-alanyl L-alanine amide

F. Momany, A. Perczel, I. Csizmadia, 1993 .

Peptide models II. Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analogues

J. Rivail, W. Viviani, I. Csizmadia, 1993 .

Is there an O–H⋯C hydrogen bond in the cation of cis o-cresol?

I. Csizmadia, S. Jensen, T. Tang, 2001 .

An exploratory ab initio conformational analysis of selected fragments of nicotinamide adenine dinucleotide (NAD+). Part I: 5-deoxyribose nicotinamide N-glycoside

S. Lovas, B. Penke, S. Lau, 2003 .

An ab initio molecular orbital study of the protonation of amines

Imre G. Csizmadia, I. Csizmadia, A. C. Hopkinson, 1974 .

The Structure of Acetaldehyde Enolate Anion

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

A theoretical study on the acid catalysed hydration of excited state acetylene

I. Csizmadia, K. Yates, P. Martin, 1983 .

A theoretical study of substituted norcaradiene with some strong electron withdrawing groups at position 7

I. Csizmadia, T. Tang, Yun-Ping Cui, 1994 .

Polymeric (NO)3(N2O)n, (NO)3(N2O)n+, and (NO)3(N2O)n−: an interpretation of experimental observations

I. Csizmadia, W. H. Jones, I. G. Csizmadia, 1994 .

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

I. Jákli, A. Perczel, I. Csizmadia, 2000 .

Peptide models 6. New .beta.-turn conformations from ab initio calculations confirmed by x-ray data of proteins

A. Perczel, I. Csizmadia, M. McAllister, 1993 .

Theoretical study on tertiary structural elements of beta-peptides: nanotubes formed from parallel-sheet-derived assemblies of beta-peptides.

A. Perczel, I. Csizmadia, Tamás Beke, 2006, Journal of the American Chemical Society.

On the flexibility of beta-peptides.

A. Perczel, I. Csizmadia, Tamás Beke, 2004, Journal of computational chemistry.

How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids

A. Perczel, I. Csizmadia, Szebasztián Szaniszló, 2017, Structural Chemistry.

Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements

I. Csizmadia, P. Nagy, J. Nicholson, 2012, Journal of Materials Science: Materials in Medicine.

Uniform quality Gaussian basis sets

P. Mezey, I. Csizmadia, R. Kari, 1977 .

Topological properties of conformational potential energy surfaces

M. R. Peterson, I. Csizmadia, R. Sharpe, 1983 .

Organic Reactions: Equilibria, Kinetics and Mechanism

I. Csizmadia, F. Ruff, 1994 .

Quantitative multidimensional conformational analysis of azadirachtin

R. Enriz, H. Baldoni, I. Csizmadia, 1999 .

A theoretical study on the conformations of azadirachtin

R. Enriz, H. Baldoni, I. Csizmadia, 1996 .

Predicting the conformational preferences of N-acetyl-4-hydroxy-l-proline-N′-methylamide from the proline residue

J. Papp, B. Penke, I. Csizmadia, 2003 .

Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

R. Enriz, H. Baldoni, I. Csizmadia, 1999 .

Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives

R. Enriz, H. Baldoni, I. Csizmadia, 1997 .

Configuration Interaction Wavefunctions and Computed Inversion Barriers for NH3 and CH3

I. Csizmadia, R. Kari, 1972 .

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

B. Viskolcz, I. Csizmadia, M. Estrada, 2008 .

Theoretical and Computational Models for Organic Chemistry

Imre G. Csizmadia, Sebastião J. Formosinho, Luis G. Arnaut, 1991 .

Applications of MO theory in organic chemistry

I. Csizmadia, 1977 .

Protein Stability and Unfolding Following Glycine Radical Formation

B. Viskolcz, I. Csizmadia, B. Strodel, 2017, Molecules.

Theoretical investigation of the conformational intricacies and thermodynamic functions of noradrenaline

B. Viskolcz, I. Csizmadia, Donghoon M. Lee, 2011 .

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

B. Paizs, I. Csizmadia, I. Pintér, 1998 .

Density functional molecular computations on protonated serotonin in the gas phase and various solvent media

J. Papp, I. Csizmadia, A. Varró, 2002 .

An ab initio study on ribo and deoxy-ribo models for nucleosides and nucleotides

I. Csizmadia, T. Tang, H. Henry-Riyad, 1999 .

Molecular orbital calculations on the C2H4SH+ cation

I. Csizmadia, G. Schmid, J. Gordon, 1976 .

Electron density distribution analysis of the hydrogen-bonded cyclic dimers: (C2H5)2, (N2H3)2 and (HO2)2 in their neutral and ionic forms

I. Csizmadia, S. Jensen, T. Tang, 1999 .

Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol

J. Ángyán, I. Csizmadia, N. Anh, 1995 .

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

B. Viskolcz, I. Csizmadia, Z. Mucsi, 2009, The journal of physical chemistry. A.

Pharmacophore fragment-based prediction and gas-phase ab initio optimization of carvedilol conformations

I. Csizmadia, F. Fülöp, D. R. Almeida, 2004 .

Predicting the conformations of carvedilol based on its pharmacophore fragments: a gas phase and solvation ab initio and density functional study

I. Csizmadia, F. Fülöp, Luca F. Pisterzi, 2003 .

A water‐mediated tautomerism mechanism in formamide and amidine. An ab initio study

R. Poirier, T. Zielinski, I. Csizmadia, 1983 .

Differential reactivity of carbohydrate hydroxyls in glycosylations. III. Structure, stability, and reactivity of 2′-deoxycytidine model compound-BF3 complexes

I. Csizmadia, T. Tang, D. Whitfield, 1994 .

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

I. Csizmadia, T. Tang, D. Whitfield, 1992 .

Theoretical definition of the size of electron pairs and its stereochemical implications

M. Robb, I. Csizmadia, W. J. Haines, 1973 .

Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets

J. Polanyi, M. Robb, I. Csizmadia, 1970 .

Why Are B ions stable species in peptide spectra?

I. Csizmadia, A. G. Harrison, T. Yalcin, 1995, Journal of the American Society for Mass Spectrometry.

A quantum chemical study on electrophilic addition

I. Csizmadia, A. C. Hopkinson, K. Yates, 1975 .

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

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

Stabilities of isomeric bromonium ions C2H4Br

R. Poirier, I. Csizmadia, K. Yates, 1983 .

Structures and stabilities of complexes between the atomic oxygen radical anion and hydrides of the first period

I. Csizmadia, S. Jensen, 1998 .

An ab initio study of the AAc1 hydrolysis mechanism of formamide

I. Csizmadia, A. C. Hopkinson, A. Hopkinson, 1973 .

A quantum chemical study on the relative thermodynamic stabilities of the two isomeric species of C2H3S

I. Csizmadia, V. Lucchini, G. Modena, 1974 .

Stereochemistry of carbene rearrangements. Correlation of ab initio molecular orbitals as an aid to the investigation of the electron redistribution mechanism

I. Csizmadia, K. Yates, J. Altmann, 1975 .

Mercury 6(3P1) photosensitization of mono- and difluoroethylenes. Correlation of mechanism with calculated molecular orbital energy levels

D. Salahub, I. Csizmadia, R. Norstrom, 1970 .

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

M. Robb, I. Csizmadia, 1966 .

An ab initio study of model compounds of fecapentaenes

I. Csizmadia, J. Marcoccia, P. Yates, 1988 .

Can NO2+ exist in bent or cyclic forms?

P. Piecuch, J. Papp, B. Penke, 2001 .

A theoretical study of proton transfer to excited state HCN

I. Csizmadia, K. Yates, P. Martin, 1988 .

An ab initio molecular orbital study of the geometry of the dicationic Wallach rearrangement intermediate

I. Csizmadia, R. A. Cox, D. Y. K. Fung, 2003 .

Molecular orbitals studies on two limiting structures of conjugated vinyl cation, C4H4F+

I. Csizmadia, K. Yates, T. A. Go, 1978 .

The reactions of sulfur atoms. VII. The ultraviolet spectrum, the photolysis, and the mercury sensitization of carbonyl sulfide

I. Csizmadia, O. Strausz, H. E. Gunning, 1966 .

The proton affinities of the acetylene molecule, and of the acetylide and diacetylide ions

I. Csizmadia, A. C. Hopkinson, 1971 .

Theoretical studies on positively charged molecular species

I. Csizmadia, 1979 .

A QUANTUM CHEMICAL STUDY ON ELECTROPHILIC ADDITION PART 1, REACTION OF FLUORINE WITH ETHYLENE

I. Csizmadia, A. C. Hopkinson, K. Yates, 1975 .

Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule

P. Mezey, I. Csizmadia, K. Yates, 1975 .

An Ab Initio Study of the Effect of Substituents on Protonation of the Carbonyl Group

I. Csizmadia, A. C. Hopkinson, 1974 .

Relationship of correlation energy and size

I. Csizmadia, R. Daudel, K. Yates, 1981 .

AN AB INITIO STUDY OF THE A(AC)1 HYDROLYSIS MECHANISM OF FORMAMID

I. Csizmadia, A. C. Hopkinson, 1973 .

A Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations

I. Csizmadia, A. C. Hopkinson, 1973 .

Study of the quality of Gaussian basis sets for carbon and silicon: Calculations on methane and silane

R. Poirier, I. Csizmadia, J. D. Goddard, 1979 .

Theory of lone pairs. II. A moment analysis of localized molecular orbitals in ten-electron hydrides

I. Csizmadia, R. Daudel, C. Kozmutza, 1977 .

A relationship between the sizes and energies of localized molecular orbitals. I. A study of selected first‐row hydrides

I. Csizmadia, J. D. Goddard, R. Daudel, 1977 .

Theory of lone pairs. A relationship between orbital energy contributions and the second moments of localized orbitals in ten-electron hydrides

I. Csizmadia, C. Kozmutza, E. Kapuy, 1976 .

A relationship between correlation energies and sizes: The helium-like ions

V. H. Smith, F. Bernardi, I. Csizmadia, 1975 .

Sizes and Shapes of Electron Pairs

I. Csizmadia, 1975 .

An Ab initio study on the conformations of protonated, neutral, and deprotonated amidine

R. Rein, T. Zielinski, I. Csizmadia, 1982 .

A standard geometrical model for compounds of the main group elements H through I

M. R. Peterson, I. Csizmadia, 1985 .

Near‐Molecular Hartree—Fock Wavefunction for CH3−

I. Csizmadia, R. Kari, 1967 .

Theoretical investigation of benzo(a)pyrene formation

B. Viskolcz, I. Csizmadia, B. Fiser, 2021 .

Theoretical studies of C2H4O isomers: Part 1. Acetaldehyde ground, triplet n → π* and triplet n → 3s electronic states

M. R. Peterson, I. Csizmadia, O. Strausz, 1983 .

An ab initio molecular orbital study of the C2F2 species: The difluorovinylidene → difluoroacetylene rearrangement

I. Csizmadia, R. Norstrom, O. Strausz, 1973 .

A conformational comparison of N- and C-protected methionine and N- and C-protected homocysteine

A. Perczel, I. Csizmadia, A. Láng, 2003 .

The effect of a Pro28Thr point mutation on the local structure and stability of human galactokinase enzyme—a theoretical study

B. Viskolcz, I. Csizmadia, B. Jójárt, 2011, Journal of molecular modeling.

Peptide models. 1. Topology of selected peptide conformational potential energy surfaces (glycine and alanine derivatives)

Imre G. Csizmadia, János G. Ángyán, András Perczel, 1991 .

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.

B. Viskolcz, I. Csizmadia, D. Fang, 2009, The Journal of chemical physics.

Ab initio and DFT conformational analysis of selected flavones: 5,7-dihydroxyflavone (chrysin) and 7,8-dihydroxyflavone

K. Lau, I. Csizmadia, G. Chass, 2002 .

An isodesmic comparison of the C1 modified reduced pteridine ring as a folic acid model

I. Csizmadia, G. Chass, Jeremy H Keller, 2003 .

Lewis acidity of NO+ and NO2+ as measured by their affinity to selected bases. An ab initio background study of biological NO release

J. Papp, I. Csizmadia, G. Ciuffo, 1999 .

Peptide and protein folding

Imre G. Csizmadia, András Perczel, Ricardo D. Enriz, 2001 .

Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean?

B. Viskolcz, I. Csizmadia, B. Jójárt, 2011, Physical chemistry chemical physics : PCCP.

Synthesis and conformational analysis of His-Phe-Arg-Trp-NH2 and analogues with antifungal properties.

B. Penke, R. Enriz, I. Csizmadia, 2006, Bioorganic & medicinal chemistry.

Information accumulation in helical oligopeptide structures

A. Perczel, B. Viskolcz, I. Csizmadia, 2007 .

Quantifying the intrinsic effects of two point mutation models of proline-proline diamino acid diamide: a first-principle computational study.

E. Pai, B. Viskolcz, I. Csizmadia, 2007, The journal of physical chemistry. B.

Oxidatively-mediated in silico epimerization of a highly amyloidogenic segment in the human calcitonin hormone (hCT15-19)

Ahmad Kamal M. Hamid, Joanna C. Salvatore, Ke Wang, 2019, Comput. Biol. Chem..

Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions

I. Jákli, A. Perczel, B. Viskolcz, 2013 .

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

B. Viskolcz, I. Csizmadia, A. Valdez, 2018, Canadian Journal of Chemistry.

An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides

B. Viskolcz, I. Csizmadia, A. Valdez, 2018 .

Dimension reduction in conformational analysis: a two-rotor mathematical model of amino acid diamide conformational potential energy surface

B. Viskolcz, I. Csizmadia, A. Valdez, 2017 .

Peptide models XLV: Conformational properties of N‐formyl‐L‐methioninamide and its relevance to methionine in proteins

A. Perczel, I. Csizmadia, A. Láng, 2004, Proteins.

Toward a computed peptide structure database: The role of a universal atomic numbering system of amino acids in peptides and internal hierarchy of database

J. Rivail, S. Lovas, A. Perczel, 2002 .

Peptide models XXI. Side-chain/backbone conformational interconversions in HCO-l-Ser-NH2. Tracing relaxation paths by ab initio modeling. An exploratory study

I. Jákli, A. Perczel, I. Csizmadia, 1998 .

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

I. Jákli, A. Perczel, I. Csizmadia, 1998 .

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

Imre G. Csizmadia, András Perczel, Michael A. McAllister, 1997 .

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

A. Perczel, I. Csizmadia, J. Marcoccia, 1997 .

Searching for the simplest structural units to describe the three-dimensional structure of proteins

A. Perczel, I. Csizmadia, 1995 .

A complete set of conformational elements defining secondary structures of proteins

A. Perczel, I. Csizmadia, 1993 .

Peptide Conformational Potential Energy Surfaces and their Relevance to Protein Folding

W. Viviani, A. Perczel, I. Csizmadia, 1992 .

Structure and stability of β‐pleated sheets *

Imre G. Csizmadia, András Perczel, Zoltán Gáspári, 2005, J. Comput. Chem..

Conformational-dependent basicity of carvedilol Fragment C: an ab initio study on the primary amine, aminoethoxy-2-methoxy-benzene

I. Csizmadia, F. Fülöp, Luca F. Pisterzi, 2003 .

Theory and Practice of MO Calculations on Organic Molecules

Imre G. Csizmadia, I. Csizmadia, 1976 .

Computational Theoretical Organic Chemistry

Imre G. Csizmadia, I. Csizmadia, R. Daudel, 1981 .

The electronic structure and one-electron properties of BH computed from SCF and CI wave functions

I. Csizmadia, S. A. Houlden, 1977 .

Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate

B. Viskolcz, I. Csizmadia, B. Fiser, 2018, Reaction Kinetics, Mechanisms and Catalysis.

Structure-Activity Relationship of Dicoumarol Derivatives as anti- Staphylococcus aureus (Staph Infection) Agents

I. Csizmadia, Natalie J. Galant, N. Rasheed, 2019, Anti-Infective Agents.

Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals

I. Csizmadia, E. Tfirst, C. Kozmutza, 2001 .

LCAO—MO–SCF Calculations on LiH Using Gaussian Basis Set

I. Csizmadia, 1966 .

Formation Mechanism of Benzo(a)pyrene: One of the Most Carcinogenic Polycyclic Aromatic Hydrocarbons (PAH)

B. Viskolcz, I. Csizmadia, Á. Palotás, 2019, Molecules.

The conformations of 1,2-acenaphthene derivatives and steric interaction of contiguous nitroxy groups

I. Csizmadia, L. D. Hayward, 1963 .

Handbook of Gaussian Basis Sets: A Compendium for Ab-Initio Molecular Orbital Calculations

R. Poirier, I. Csizmadia, R. Kari, 1985 .

New theoretical concepts for understanding organic reactions

Imre G. Csizmadia, J. Bertrán, I. Csizmadia, 1989 .

A systematic study of the ionization potentials and electron, proton, hydrogen, and hydride affinities of OHn molecules and ions

I. Csizmadia, R. Kari, 1977 .

Allylic H-Abstraction Mechanism: The Potential Energy Surface of the Reaction of Propene with OH Radical.

B. Viskolcz, I. Csizmadia, C. Fittschen, 2006, Journal of chemical theory and computation.

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

J. Rivail, W. Viviani, A. Perczel, 1995 .

Theoretical investigation of the sulphur K-LL auger energies and chemical shifts in a series of sulphur compounds

M. Robb, I. Csizmadia, G. Theodorakopoulos, 1980 .

Calculation of sulphur L(S2p)-MM Auger energies of H2S

M. Robb, I. Csizmadia, G. Theodorakopoulos, 1977 .

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

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .

Critical points of the conformational potential energy surface of carbonic acid : H2CO3

I. Csizmadia, R. Janoschek, 1993 .

The conformational space of selected aldo-pyrano-hexoses

I. Kolossváry, I. Csizmadia, P. Császár, 1997 .

Ab initio and density functional study of the conformational space of 1C4 α‐L‐fucose

I. Csizmadia, G. Csonka, K. Éliás, 1997 .

Determination and analysis of the formic acid conformational hypersurface

M. R. Peterson, I. Csizmadia, 1979 .

Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study.

B. Viskolcz, I. Csizmadia, G. Chass, 2005, The journal of physical chemistry. A.

Folded and unfolded conformations of the ω-3 polyunsaturated fatty acid family: CH3CH2[CH=CHCH2] B[CH2]MCOOH. First principles study

B. Penke, B. Viskolcz, I. Csizmadia, 2006 .

Allylic hydrogen abstraction II. H-abstraction from 1,4 type polyalkenes as a model for free radical trapping by polyunsaturated fatty acids (PUFAs).

B. Viskolcz, I. Csizmadia, C. Fittschen, 2007, Physical chemistry chemical physics : PCCP.

Molecular ageing: free radical initiated epimerization of thymopentin--a case study.

Dayag Sheykhkarimli, B. Viskolcz, I. Csizmadia, 2014, The Journal of chemical physics.

The effect of oxidative stress on the bursopentin peptide structure: a theoretical study.

B. Viskolcz, I. Csizmadia, B. Jójárt, 2014, Physical chemistry chemical physics : PCCP.

Nonempirical molecular orbital calculations on an .alpha.-sulfinyl carbanion

A. Rauk, I. Csizmadia, S. Wolfe, 1967 .

Molecular orbital calculations on the ethylene episulfide molecule and its isomers

I. Csizmadia, O. Strausz, R. Gosavi, 1972 .

Fragmentation Reactions of a2Ions Derived From Deprotonated DipeptidesA Synergy Between Experiment and Theory

I. Csizmadia, G. Chass, C. N. Marai, 2002 .

Nonempirical s.c.f. calculations on sulfur atom, hydrogen sulfide, and dihydrogen sulfoxide

A. Rauk, I. Csizmadia, 1968 .

The reactions of sulfur atoms. XIV. Ab Initio molecular orbital calculations on the ethylene episulfide molecule and the S + C2H4 reaction path

I. Csizmadia, O. Strausz, H. E. Gunning, 1972 .

Glutathione as a prebiotic answer to α-peptide based life.

G. Lendvay, B. Viskolcz, I. Csizmadia, 2015, The journal of physical chemistry. B.

Relative stability of 1C4 and 4C1 chair forms of β-d-glucose: a density functional study

Krisztina Éliás, Imre G. Csizmadia, I. Csizmadia, 1996 .

Polystyrene models: Part 1. Ab initio study of selected alkyl substituted benzenes: toluene, ethylbenzene and isopropylbenzene

I. Csizmadia, G. Vancso, J. Lagowski, 1992 .

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

A. Perczel, I. Csizmadia, M. Hollósi, 1996 .

Analysis of the topological features of the conformational hypersurface of n-butane

M. R. Peterson, I. Csizmadia, 1978 .

Catalyzed-like water enhanced mechanism of CO2 conversion to methanol

P. Mizsey, B. Viskolcz, I. Csizmadia, 2021 .

Ab initio configuration interaction calculations on the hydrogen molecular excimer, H*4

I. Csizmadia, J. D. Goddard, 1979 .

Peptide models XXIX. cis-trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

Imre G. Csizmadia, András Perczel, Ricardo D. Enriz, 2000 .

The benefits of a pre-computed amino acid structure database in quantum chemical geometry optimizations of β-turns of peptides

R. Murphy, S. Lovas, I. Csizmadia, 2003 .

Structural changes of hydrogen bonded hexagonal trimers upon ionization

I. Csizmadia, S. Jensen, 1999 .

The ground electronic state of silaethylene. An ab initio molecular orbital study of the lower electronic manifold

P. Mezey, I. Csizmadia, O. Strausz, 1976 .

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

I. Csizmadia, J. Marcoccia, K. Yates, 1996 .

Big data reduction by fitting mathematical functions: A search for appropriate functions to fit Ramachandran surfaces

Imre G. Csizmadia, Anita Rágyanszki, Béla Viskolcz, 2015 .

Fourier type potential energy function for conformational change of selected organic functional groups

B. Viskolcz, I. Csizmadia, Selma Yarligan Uysal, 2014 .

AB INITIO INVESTIGATION OF INTERNAL ROTATION IN CONJUGATED MOLECULES AND THE ORIENTATION OF NO2 IN NITROAROMATICS : NITROBENZENE, O-MONOFLUORO- AND O, O'-DIFLUORO-NITROBENZENES

I. Csizmadia, M. Staikova, 1999 .

Ab initio modelling of peptide biosynthesis

I. Csizmadia, D. Fang, T. Tang, 1998 .

A model study of the IgA hinge region: an exploratory study of selected backbone conformations of MeCO-l-Pro-l-Thr-NH-Me

E. Pai, B. Penke, I. Csizmadia, 2003 .

Vitamin E models

J. Papp, I. Csizmadia, A. Varró, 2002 .

The role of enhanced aromatic -electron donating aptitude of the tyrosyl sidechain with respect to that of phenylalanyl in intramolecular interactions

R. Murphy, S. Lovas, I. Csizmadia, 2002 .

A modular numbering system of selected oligopeptides for molecular computations: using pre-computed amino acid building blocks

S. Lovas, B. Penke, I. Csizmadia, 2003 .

Molecular orbital computations on lipids: modular numbering

B. Viskolcz, I. Csizmadia, G. Chass, 2003 .

Radical Formation Initiates Solvent-Dependent Unfolding and β-sheet Formation in a Model Helical Peptide.

B. Viskolcz, I. Csizmadia, B. Strodel, 2016, The journal of physical chemistry. B.

Strong and symmetric hydrogen bonding in the hydrogen di-superoxide anion

I. Csizmadia, S. Jensen, S. K. Jensen, 2000 .

Structural changes of triplet states of hydrogen bonded hexagonal dimers upon ionization and electron capture

I. Csizmadia, S. Jensen, S. K. Jensen, 1999 .

A computational study of the fragmentation of b3 ions derived from protonated peptides

I. Csizmadia, A. G. Harrison, D. Fang, 2004 .

Electron distribution in cationic fragments generated mass spectrometrically from peptides

I. Csizmadia, A. G. Harrison, D. Fang, 1999 .

Structural analysis of flavonoids with anti-HIV activity

I. Csizmadia, E. Deretey, A. Mantas, 2000 .

Peptides from Non‐Amino Acid Sources. II. A Quantum‐Chemical Study of the Isomers of Formamide

M. Robb, I. Csizmadia, 1969 .

Carbohydrate modeling, past, present and future

I. Csizmadia, A. French, 1997 .

The generalized separated electron pair model. 1. An application to NH3

M. Robb, I. Csizmadia, 1970 .

Synthesis and spectroscopic characterization of novel GFP chromophore analogues based on aminoimidazolone derivatives.

B. Rózsa, I. Csizmadia, G. Galbács, 2019, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Transition state determination by the X-method

M. R. Peterson, P. Mezey, I. Csizmadia, 1977 .

A theoretical study of the heats of formation of some small molecules using non-empirical wavefunctions

I. Csizmadia, A. C. Hopkinson, K. Yates, 1972 .

The determination of electronic ground and singlet state wavefunctions of BH

I. Csizmadia, S. A. Houlden, 1974 .

The use of average natural orbitals for configuration interaction calculations on the Boron Hydride molecule

I. Csizmadia, S. A. Houlden, 1973 .

A theoretical study of the stability of disulfide bridges in various β-sheet structures of protein segment models

I. Jákli, A. Perczel, B. Viskolcz, 2014 .

Diazo-coupling reactions of cycloheptatrienols: a combined experimental and theoretical study

I. Csizmadia, T. Tang, B. Capon, 1995 .

Uniform quality gaussian basis sets for organo-silicon compounds

P. Mezey, I. Csizmadia, G. Theodorakopoulos, 1977 .

Theoretical Auger energies using a frozen orbital approximation: The S(2p → mm′) and O(1s → mm′) Auger spectrum of SO2

M. Robb, I. Csizmadia, G. Theodorakopoulos, 1978 .

The generalized separated electron pair model. III. An application to three localization schemes for CO

M. Robb, I. Csizmadia, 1972 .

The effects of conformation on the acidity of ascorbic acid: a density functional study

I. Csizmadia, Luca F. Pisterzi, D. R. Almeida, 2003 .

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with gaussian type functions

M. Harrison, I. Csizmadia, S. S. Seung, 1967 .

Hexachlorophene and triclosan—exploratory ab initio structural analyses

I. Csizmadia, G. A. Chasse, Ashton A Connor, 2003 .

Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C2H2F+

I. Csizmadia, V. Lucchini, G. Modena, 1975 .

The gauche Effect. A Theoretical Study of the Topomerization (Degenerate Racemization) and Tautomerization of Methoxide Ion Tautomer

I. Csizmadia, L. M. Tel, S. Wolfe, 1973 .

A theoretical study of adiabatic proton transfer to simple substituted nitriles in their ground and excited states

I. Csizmadia, K. Yates, P. Martin, 1988 .

Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons

P. Mezey, R. Poirier, I. Csizmadia, 1980 .

Hydrogen bonds: relation between lengths and electron densities at bond critical points

I. Csizmadia, E. Deretey, T.-H. Tang, 2006 .

Sugars in space: a quantum chemical study on the barrierless formation of dihydroxyacetone in the interstellar medium

I. Csizmadia, R. Fournier, B. Fiser, 2020 .

The structure and fragmentation of Bn (n≥3) ions in peptide spectra

I. Csizmadia, A. G. Harrison, T. Yalcin, 1996, Journal of the American Society for Mass Spectrometry.

Journal of Molecular Structure: Theochem - Preface

A. Perczel, I. Csizmadia, 2004 .

Structure and stability of beta-pleated sheets.

A. Perczel, I. Csizmadia, Zoltán Gáspári, 2005, Journal of computational chemistry.

Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala)n-NH2 for 2 ⩽ n ⩽ 4] and in proteins

A. Perczel, I. Csizmadia, J. Ladik, 1995 .

Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations

B. Viskolcz, I. Csizmadia, B. Jójárt, 2012 .

Solvent effect on the Thermodynamics of the Oxidation of Potential Antioxidant Garlic Compounds

I. Csizmadia, M. F. Andrada, E. G. V. Hissi, 2012, 1207.1092.

First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers.

Szilard N Fejer, E. Pai, B. Viskolcz, 2006, The journal of physical chemistry. A.

Why Are B ions stable species in peptide spectra?

I. Csizmadia, A. G. Harrison, T. Yalcin, 1995, Journal of the American Society for Mass Spectrometry.

OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES

V. A. Nefedov, P. Mezey, H. Schaefer, 1981 .

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

A. Perczel, I. Csizmadia, J. Ladik, 1994 .

Minimal basis study of inner‐shell ionization potentials for molecules containing sulfur: S,S‐Diphenyl‐N‐p‐Tolylsulfonyl‐Sulfilimine

I. Csizmadia, G. Theodorakopoulos, Á. Kucsman, 1981 .

A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions

I. Csizmadia, R. Kari, 1971 .

A molecular orbital theory approach to the wallach rearrangement

I. Csizmadia, K. Yates, E. Buncel, 1968 .

THE EFFECT OF SUBSTITUENTS ON THE DEPROTONATION ENERGY OF SELECTED PRIMARY, SECONDARY AND TERTIARY ALCOHOLS

J. Mestres, J. Bertrán, I. Csizmadia, 1995 .

An ab initio exploratory study of the full conformational space of MeCO-L-threonine-NH-Me

E. Pai, B. Penke, I. Csizmadia, 2003 .

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

B. Penke, I. Csizmadia, M. Sahai, 2003 .

A theoretical model investigation of the hydrogen-electrode processes of an acidic H2O2 fuel cell

R. D. Venter, M. R. Peterson, R. Poirier, 1984 .

B. Penke, J. Molnár, A. Perczel, 1996 .

Potential‐Energy Surfaces of CH3+ and CH3−

I. Csizmadia, R. Kari, 1969 .

Chemical dynamics of symmetric and asymmetric reaction coordinates

H. Schlegel, F. Bernardi, I. Csizmadia, 1975 .