Ferenczy G et al. The Molecular-structure of Uracil - an Electron-diffraction Study. (1986) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 140 1-2 71-77,
1087166
Szakcikk (Folyóiratcikk) | Tudományos[1087166]
Sari Nur Anggita et al. Adsorption and formation energies of nucleobase-Fullerene: A first-principles simulation. (2024) INTERNATIONAL JOURNAL OF MODERN PHYSICS B 0217-9792 1793-6578
Ren Sijin et al. Computational study of interactions of the uracil molecule with the F- and O-2(-) hard anions. (2022) COMPUTATIONAL AND THEORETICAL CHEMISTRY 2210-271X 2210-2728 1208
Alcolea Palafox M et al. FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures. (2018) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1157 587-601
Javan Masoud Bezi et al. A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster. (2016) RSC ADVANCES 2046-2069 2046-2069 6 106 104513-104521
Palafox M Alcolea et al. 6-Aminouracil: Geometries and spectra in the isolated state and in the solid state simulation. A comparison with 5-aminouracil. (2016) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 1108 482-495
Singh J S. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine). (2015) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 137 625-640
Singh J S. IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil. (2014) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 130 313-328
Singh J S. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X = F, Cl, Br, I). (2014) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 117 502-518
Ortiz S et al. FT-IR and FT-Raman spectra of 6-chlorouracil: Molecular structure, tautomerism and solid state simulation. A comparison between 5-chlorouracil and 6-chlorouracil. (2014) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 130 653-668
Shukla Manoj K et al. Tautomerism in nucleic acid bases and base pairs: a brief overview. (2013) WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 1759-0876 1759-0884 3 6 637-649
Cao Guo-Jin et al. Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers. (2013) ACTA PHYSICO-CHIMICA SINICA 1000-6818 29 10 2135-2147
Ortiz S et al. Simulation of a tetramer form of 5-chlorouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations. (2013) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 110 404-418
Vogt Natalja et al. A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations. (2013) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 1050 114-121
Xiao S et al. The conformational flexibility of nucleic acid bases paired in gas phase: A Car-Parrinello molecular dynamics study. (2012) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 136 20
Ren H-S et al. Spectral shifts of the n → π* and π → π* transitions of uracil based on a modified form of solvent reorganization energy. (2012) PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 1463-9084 14 38 13284-13291
Andreev RV et al. Quantum-chemical study on uracil and thymine nitrosonium complexes. (2012) RUSSIAN JOURNAL OF ORGANIC CHEMISTRY 1070-4280 1608-3393 48 9 1216-1221
Dorofeeva Olga V et al. Molecular structure, conformation, and large amplitude motion of barbituric acid as studied by gas-phase electron diffraction and quantum chemical calculations.. (2011) STRUCTURAL CHEMISTRY 1040-0400 1572-9001 22 2 419-425
Puzzarini Cristina et al. Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.. (2011) PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 1463-9084 13 15 7189-7197
Ribeiro da Silva et al. Experimental study on the thermochemistry of some amino derivatives of uracil.. (2011) JOURNAL OF CHEMICAL THERMODYNAMICS 0021-9614 1096-3626 43 11 1763-1767
Palafox MA et al. Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations. (2010) VIBRATIONAL SPECTROSCOPY 0924-2031 1873-3697 52 2 108-121
Palafox MA et al. Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives. (2010) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 75 4 1261-1269
Amini SK et al. Magnetic resonance tensors in Uracil: Calculation of C-13, N-15, O-17 NMR chemical shifts, O-17 and N-14 electric field gradients and measurement of C-13 and N-15 chemical shifts. (2010) SOLID STATE NUCLEAR MAGNETIC RESONANCE 0926-2040 1527-3326 37 1-2 13-20
Ten GN et al. Hydrogen bonding effect on the structure and vibrational spectra of complementary pairs of nucleic acid bases. I. Adenine-uracil. (2010) JOURNAL OF STRUCTURAL CHEMISTRY 0022-4766 1573-8779 51 3 453-462
Rastogi VK et al. FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil. (2010) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 940 1-3 29-44
Delchev VB et al. Comparison of the non-radiative decay mechanisms of 4-pyrimidinone and uracil: an ab initio study. (2010) PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 1463-9084 12 19 5007-5015
Wang FF et al. Theoretical studies of uracil-(H2O)(n) (n=1-7) clusters by ab initio and ABEEM sigma pi/MM fluctuating charge model. (2009) CHEMICAL PHYSICS 0301-0104 1873-4421 360 1-3 141-149
Gahlmann A et al. Structure of Isolated Biomolecules by Electron Diffraction-Laser Desorption: Uracil and Guanine. (2009) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 1520-5126 131 8 2806-+
Raczynska ED et al. STABILITY, POLARITY, INTRAMOLECULAR INTERACTIONS AND pi-ELECTRON DELOCALIZATION FOR ALL EIGHTEEN TAUTOMERS ROTAMERS OF URACIL. DFT STUDIES IN THE GAS PHASE. (2009) COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS 0010-0765 1212-6950 2192-6506 74 1 57-72
Vogt N et al. Molecular Structure of 9H-Adenine Tautomer: Gas-Phase Electron Diffraction and Quantum-Chemical Studies. (2009) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 113 49 13816-13823
Vogt N et al. Study of the thymine molecule: Equilibrium structure from joint analysis of gas-phase electron diffraction and microwave data and assignment of vibrational spectra using results of ab initio calculations. (2008) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 112 33 7662-7670
Al-Omari HSM. Effect of Different Substituents on Uracil and its 2-Hydroxy-4-oxo Enol Tautomer - A Theoretical Study. (2008) ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES 0932-0784 1865-7109 63 10-11 693-702
Eljazouli H et al. Protonation of uracil, thymine and 5-halo-uracil examined at the isolated state. Calculation of the protonic affinities by the AM1 method.. (2007) PHYSICAL AND CHEMICAL NEWS 1114-3800 34 97-104
Palafox MA et al. FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of biomolecule 5-aminouracil. (2007) CHEMICAL PHYSICS 0301-0104 1873-4421 340 1-3 17-31
Rastogi VK et al. FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil. (2007) JOURNAL OF RAMAN SPECTROSCOPY 0377-0486 1097-4555 38 10 1227-1241
Duan CS et al. Density functional theory study of the interaction between formamide and uracil. (2007) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X 107 5 1253-1260
Egawa T et al. Molecular structure of caffeine as determined by gas electron diffraction aided by theoretical calculations. (2006) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 825 1-3 151-157
Hu XB et al. Systematic study of the tautomerism of uracil induced by proton transfer. Exploration of water stabilization and mutagenicity. (2005) JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 1520-5207 1089-5647 109 12 5935-5944
Rejnek J et al. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. Part 4. Uracil and thymine. (2005) PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 1463-9084 7 9 2006-2017
Hu XB et al. Theoretical study of the proton transfer of uracil and (water)(n) (n=0-4): Water stabilization and mutagenicity for uracil. (2004) JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 1520-5207 1089-5647 108 34 12999-13007
Millefiori S et al. Tautomerism and polarizability in uracil: coupled cluster and density-functional theory study. (2004) CHEMICAL PHYSICS 0301-0104 1873-4421 303 1-2 27-36
Naumov VA et al. Quantum-chemical study, IR spectra, and intramolecular hydrogen bonds in dimeric 5-and 6-methyluracils. (2004) RUSSIAN JOURNAL OF GENERAL CHEMISTRY 1070-3632 1608-3350 74 12 1926-1935
Komarov IV et al. Conformationally rigid cyclic α-amino acids in the design of peptidomimetics, peptide models and biologically active compounds. (2004) RUSSIAN CHEMICAL REVIEWS 0036-021X 1468-4837 73 8 785-810
Komarov IV et al. Conformationally rigid cyclic alpha-amino acids in the design of peptidomimetics, peptide models, and biologically active compounds. (2004) USPEKHI KHIMII / RUSSIAN CHEMICAL REVIEWS 0042-1308 1817-5651 73 8 849-876
Palafox MA et al. Vibrational frequencies and structure of 2-thiouracil by Hartree-Fock, post-Hartree-Fock and density functional methods. (2003) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 59 11 2473-2486
Shishkin OV et al. Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods. (2003) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 625 295-303
Vogt FG et al. Determination of molecular geometry in solid-state NMR: Rotational-echo double resonance of three-spin systems. (2003) JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 1520-5207 1089-5647 107 5 1272-1283
Gaigeot MP et al. Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil. (2003) JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 1520-5207 1089-5647 107 38 10344-10358
Blicharska B et al. Theoretical DFT and experimental NMR studies on uracil and 5-fluorouracil. (2002) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 613 1-3 153-166
Palafox MA et al. The hydration effect on the uracil frequencies: an experimental and quantum chemical study. (2002) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 585 69-92
Morsy MA et al. Normal vibrational mode analysis and assignment of benzimidazole by ab initio and density functional calculations and polarized infrared and Raman spectroscopy. (2002) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 106 9196-9203
Gaigeot M.-P. et al. Geometrical and vibrational properties of nucleic acid constituents interacting with explicit water molecules as analyzed by density functional theory calculations. 1. Uracil + nwH2O (nw = 1,⋯7). (2002) JOURNAL OF THE CHEMICAL SOCIETY-B-PHYSICAL ORGANIC CHEMISTRY 0045-6470 105 21 5007-5017
Dabkowska I et al. Computational study of hydrogen-bonded complexes between the most stable tautomers of glycine and uracil. (2002) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 106 32 7423-7433
Liu Shixi et al. Application of principal component analysis in date processing of quantum chemistry calculations on nucleic acid bases. (2002) HUAXUE YANJIU YU YINGYONG / CHEMICAL RESEARCH AND APPLICATION 1004-1656 14 3 293-295
Yekeler H et al. Concerning the solvent effect in the tautomerism of uracil, 5-fluorouracil, and thymine by density-functional theory and ab initio calculations. (2001) JOURNAL OF MOLECULAR MODELING 1610-2940 0948-5023 7 4 103-111
Rastogi VK et al. Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5-fluorouracil. (2000) JOURNAL OF RAMAN SPECTROSCOPY 0377-0486 1097-4555 31 7 595-603
Zhang CF et al. Density functional theory studies of methylated uracil: geometries and energies. (2000) CHEMICAL PHYSICS 0301-0104 1873-4421 256 3 275-287
Shishkin OV et al. Conformational flexibility of pyrimidine ring in adenine and related compounds. (2000) CHEMICAL PHYSICS LETTERS 0009-2614 1873-4448 330 5-6 603-611
Portalone G et al. The effect of hydrogen bonding on the structures of uracil and some methyl derivatives studied by experiment and theory. (1999) ACTA CHEMICA SCANDINAVICA 0904-213X 53 1 57-68
Shishkin OV et al. Intramolecular flexibility of DNA bases in adenine-thymine and guanine-cytosine Watson-Crick base pairs. (1999) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 477 1-3 15-21
Tian SX et al. How many uracil tautomers there are? Density functional studies of stability ordering of tautomers. (1999) CHEMICAL PHYSICS 0301-0104 1873-4421 242 2 217-225
Morsy MA et al. Fluorescence of thymine tautomers at room temperature in aqueous solutions. (1999) JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 1520-5207 1089-5647 103 50 11205-11210
Magdo I et al. Calculation of vibrational spectra of linear tetrapyrroles. 1. Global sets of scaling factors for force fields derived by ab initio and density functional theory. (1999) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 103 289-303
Al-Resayes S et al. MNDO optimized molecular geometries of some pyrimidine and purine derivatives. (1998) JOURNAL OF THE INDIAN CHEMICAL SOCIETY 0019-4522 75 9 506-510
Shishkin OV. Conformational flexibility of di-and tetrahydropyrimidine rings in nucleic acid bases. An ab initio HF/6-31G** study. (1998) JOURNAL OF MOLECULAR STRUCTURE 0022-2860 1872-8014 447 1-2 1-5
Monshi M et al. Excited states dipole moments and polarizabilities of uracil and cytosine 5-halo derivatives. (1997) SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 1386-1425 1873-3557 53 14 2669-2677
Bokacheva LP et al. The application of the method of finite perturbations to the calculation of the static polarizabilities of the bases of nucleic acids. (1996) OPTIKA I SPEKTROSKOPIYA 0030-4034 81 4 582-585
Aamouche A et al. Neutron inelastic scattering, optical spectroscopies and scaled quantum mechanical force fields for analyzing the vibrational dynamics of pyrimidine nucleic acid bases .1. Uracil. (1996) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 100 13 5224-5234
Kubota M et al. Electronic structure of uracil and uridine derivatives studied by photoelectron spectroscopy. (1996) JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA 0368-2048 1873-2526 82 1-2 61-70
Voityuk AA et al. A quantum chemical study of photoinduced DNA repair: On the splitting of pyrimidine model dimers initiated by electron transfer. (1996) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 1520-5126 118 40 9750-9758
Bokacheva LP et al. Application of the method of finite perturbations to the calculation of the static polarizabilities of the bases of nucleic acids. (1996) OPTICS AND SPECTROSCOPY 0030-400X 1562-6911 81 4 530-533
SHISHKIN OV. CONFORMATIONAL FLEXIBILITY OF DIHYDROPYRIMIDINONE AND TETRAHYDROPYRIMIDINE-2,4-DIONE RINGS IN DNA BASES. (1995) JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS 0022-4936 15 1539-1539
MOLINA JM et al. STRUCTURAL STUDY OF PYRIMIDINE NUCLEOSIDE ANALOGS .1. MOLECULAR MECHANICS AND SEMIEMPIRICAL CALCULATIONS OF 2'-DEOXY-2'-FLUOROARABINOFURANOSYLURACILS. (1994) STRUCTURAL CHEMISTRY 1040-0400 1572-9001 5 3 155-164
MOLINA JM et al. STRUCTURAL STUDY OF BETA-D-ARABINOFURANOSYLURACIL DERIVATIVES WITH KNOWN ANTIVIRAL ACTIVITY .2. MOLECULAR MECHANICS AND MOLECULAR-ORBITAL (MNDO, AM1 AND PM3) CALCULATIONS - A COMPARATIVE-STUDY. (1994) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 111 35-53
PALAFOX MA et al. DIMER FORM OF 1,3-DIMETHYLURACIL STUDIED BY THE AM1 SEMIEMPIRICAL METHOD. (1994) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X 51 3 141-159
ESTRIN DA et al. A DENSITY-FUNCTIONAL STUDY OF TAUTOMERISM OF URACIL AND CYTOSINE. (1994) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 98 22 5653-5660
Les A et al. THE INFRARED-SPECTRA OF MATRIX-ISOLATED URACIL AND THYMINE - AN ASSIGNMENT BASED ON NEW THEORETICAL CALCULATIONS. (1992) SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY 0584-8539 48 10 1385-1395
LESZCZYNSKI J. TAUTOMERISM OF URACIL - THE FINAL CHAPTER - 4TH-ORDER ELECTRON CORRELATION CONTRIBUTIONS TO THE RELATIVE ENERGIES OF TAUTOMERS. (1992) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 96 4 1649-1653
HA TK et al. QUANTUM CHEMICAL INVESTIGATION OF STABILITY AND STRUCTURE RELATED TO THE GEOMETRICAL ISOMERISM OF TAUTOMERIC FORMS OF CYTOSINE AND URACIL. (1992) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 95 209-249
BOKACHEVA LP et al. ELECTROOPTICAL PARAMETERS OF NUCLEIC-ACID NITRIDE BASES - THEORY AND CALCULATION. (1992) OPTIKA I SPEKTROSKOPIYA 0030-4034 72 2 326-334
Leszczynśki J.. Structure and properties of uracil and its sulfur analogs: A systematic study of basis set effects in Ab InitioSCF calculations. (1991) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X 9-21
Latajka Z. et al. Ab initio studies of hydrogen-bonded complexes between uracil and HCl. (1991) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 235 3-4 409-415
MICHALSKA D. THEORETICAL INVESTIGATIONS ON THE STRUCTURE AND POTENTIAL BINDING-SITES OF ANTINEOPLASTON-A10 AND EXPERIMENTAL FINDINGS. (1990) DRUGS UNDER EXPERIMENTAL AND CLINICAL RESEARCH 0378-6501 0378-6501 16 7 343-349
Wiorkiewiczkuczera J et al. ABINITIO STUDY OF THE VIBRATIONAL-SPECTRA OF N9-H AND N7-H ADENINE AND 9-METHYLADENINE. (1990) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 1520-5126 112 5324-5340
KWIATKOWSKI JS et al. CONTRIBUTIONS FROM ELECTRON CORRELATION TO THE RELATIVE STABILITIES OF THE TAUTOMERS OF NUCLEIC-ACID BASES. (1988) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 1520-5126 110 8 2353-2358
OHNO K et al. QUANTUM-CHEMISTRY LITERATURE DATA-BASE .6. BIBLIOGRAPHY OF ABINITIO CALCULATIONS FOR 1986. (1987) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 39 1-+
L Harsányi et al. Equilibrium Geometries of Uracil and its C- and N-Methylated Derivatives. (1986) JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM 0166-1280 1872-7999 2210-271X 137 3-4 207-215
Ángyán János et al. Calculation of Electrostatic Potentials And Fields Inside Zeolite Cavities. (1988) COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS 0010-0765 1212-6950 2192-6506 53 10 2308-2319,
1103611
Szakcikk (Folyóiratcikk) | Tudományos[1103611]
Lachet Veronique et al. Computational Study of p-Xylene/m-Xylene Mixtures Adsorbed in NaY Zeolite.. (1998) JOURNAL OF PHYSICAL CHEMISTRY B 1520-6106 1520-5207 1089-5647 102 46 9224-9233
Vetrivela R. et al. Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity. (1996) Megjelent: Theoretical and Computational Chemistry pp. 509-541
Tomasi J et al. MEP [molecular electrostatic potential]: a tool for interpretation and prediction. From molecular structure to solvation effects.. (1996) THEORETICAL AND COMPUTATIONAL CHEMISTRY 1380-7323 3 Molecular Electrostatic Potentials 1-103