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- Ignaczak, A

DFT calculations of the interaction of alkali ions with copper and silver*JOURNAL OF ELECTROANALYTICAL CHEMISTRY*

- Kristyan, S; Ruzsinszky, A; Csonka, GI

The performance of the rapid estimation of basis set error and correlationenergy from partial charges method on new molecules of the G3/99 test set*THEORETICAL CHEMISTRY ACCOUNTS*

- Smith, WB

The combination and disproportionation of ethyl, n-propyl, and sec-propyl radicals: A DFT study*STRUCTURAL CHEMISTRY*

- Ma, SH; Zhang, XD; Xu, H; Shen, LL; Zhang, XK; Zhang, QY

Theoretical studies on the self-exchange electron-transfer reaction between 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion DDQ(-.)*JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY*

- Zhang, KC; Mu, TW; Liu, L; Guo, QX

A theoretical study on cucurbit[7]uril and its inclusion complexation*CHINESE JOURNAL OF CHEMISTRY*

- Xiao, HM; Li, JS; Dong, HS

A quantum-chemical study of PBX: intermolecular interactions of TATB with CH2F2 and with linear fluorine-containing polymers*JOURNAL OF PHYSICAL ORGANIC CHEMISTRY*

- Zhang, DY

Theoretical investigations on bond enthalpy additivity deviations in the formation of triplet diradicals from hetero-substituted 1,3-dimethylenecyclobutanes*JOURNAL OF PHYSICAL ORGANIC CHEMISTRY*

- He, WD; Zhou, G; Hu, HR; Tian, SH; Tian, AM; Wen, Z; Zhao, PJ; Xu, ZL

Study on an energetic material 2,6-diamino-3,5-dinitropyrazine-1-oxide by B3LYP*ACTA CHIMICA SINICA*

- Zhang, XD; Zhang, CX; Ma, SH; Xu, H; Shen, LL; Li, LB; Zhang, XK; Kuang, TY; Zhang, QY

The theoretical studies on the machanism of the primary electron transfer in the photosynthetic reaction center*ACTA CHIMICA SINICA*

- Ma, XH; Guo, Y; Xue, Y; Xie, DQ; Yan, GS

Therotical studies of the vibrational spectra of methyl-N-(1-naphthyl)-urethane*ACTA CHIMICA SINICA*

- Kim, WK; Kim, YB; Kim, CK; Lee, BS

Theoretical studies on the protonation equilibria of benzoyl derivatives*BULLETIN OF THE KOREAN CHEMICAL SOCIETY*

- Baik, W; Kim, SJ; Hurh, EY; Koo, S; Kim, BH

The reactivity and stability studies of benzoquinone methides by ab initiocalculations*BULLETIN OF THE KOREAN CHEMICAL SOCIETY*

- Zhang, C; Bu, YX

Theoretical study on the weak-interaction of thiophene-Na charge transfer complex with density functional theory*CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE*

- Gong, ZJ; Xu, WG; Li, QS

Studies of quantum chemistry on fullerene C-36 and their derivatives C36H2n*CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE*

- Tang, P; Zubryzcki, I; Xu, Y

Ab initio calculation of structures and properties of halogenated general anesthetics: Halothane and sevoflurane*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Poater, J; Duran, M; Sola, M

Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Hrovat, DA; Williams, RV; Goren, AC; Borden, WT

B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Jalbout, AF; Jalbout, FN; Alkahby, HY

Calculation of electron affinities for small homonuclear and heteronucleardiatiomic molecules with the CBS-QB3 and G3B3 method: basis set effects, and need for further development*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Wang, H; Yang, HF; Ran, XQ; Shi, QZ; Wen, ZY

Pyrolysis mechanism of carbon matrix precursor cyclohexane(I)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Claes, L; Kwasniewski, S; Deleuze, MS; Francois, JP

Comparative study of the molecular structure of stilbene using molecular mechanics, Hartree-Fock, and density functional theories*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Mariam, YH; Musin, RN

A B3LYP study of intramolecular hydrogen bonding and proton transfer in naphthazarin: a model system for daunomycin/adriamycin*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Reed, MG; Zhang, DY

Thionitroso or thiazyl? Density functional studies of relative stabilitiesbetween the two structural isomers*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Chen, MD; Liu, ML; Luo, HB; Zhang, QE; Au, CT

Geometric structures and structural stabilities of neutral sulfur clusters*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Katircioglu, S; Erkoc, A

Density functional theory calculations of small ZnmSn clusters*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Dunne, JP; Fox, S; Tacke, M

A DFT study on structures of aryl calcium hydride in donor solvents*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Le Guennec, M; Evain, K; Illien, B

Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sensato, FR; Filho, OT; Longo, E; Sambrano, JR; Andres, J

Theoretical analysis of the energy levels induced by oxygen vacancies and the doping process (Co, Cu and Zn) on SnO2 (110) surface models*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Exploring the ground-state singlet potential energy surface for the H2C=CH2 -> H2C=C+H-2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Wilcox, CF; Zhang, YX; Bauer, SH

The thermochemistry of TNAZ (1,3,3-trinitroazetidine) and related species:G3(MP2)//B3LYP heats of formation*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Ogorodnikova, NA; Mitnik, DG

Ab initio study of the additivity concept applied for the effects of one substituent within cyclic compounds*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Maclagan, RGAR

Ab initio calculations on [Pt-O-H] systems*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sicilia, E; De Luca, G; Chiodo, S; Russo, N; Calaminici, P; Koster, AM; Jug, K

Density functional theory calculations of nuclear quadrupole coupling constants with calibrated N-14 quadrupole moments*MOLECULAR PHYSICS*

- Choo, J

Conformations of phthalan and 1,3-benzodioxole in their S-0 and S-1(pi,pi)electronic states: theoretical study*JOURNAL OF MOLECULAR STRUCTURE*

- Zakharieva, O; Rusanov, V; Trautwein, AX

Vibrational and Mossbauer spectra of M-n(Fe(CN)(5)NO)(m) complexes (M = Sc-III, Y-III, La-III, Fe-II). A normal coordinate treatment*JOURNAL OF MOLECULAR STRUCTURE*

- Russo, N; Sicilia, E; Toscano, M; Grand, A

Theoretical prediction of nuclear quadrupole coupling constants of DNA andRNA nucleic acid bases*JOURNAL OF MOLECULAR STRUCTURE*

- Carpenter, GB; Ventura, E; De Morais, LPF; Srivastava, RM; Simas, AM; Faure, R

Crystallographic and theoretical investigations of the preferred conformations of three isomeric N-acetyl-dihydro-oxadiazoles*JOURNAL OF MOLECULAR STRUCTURE*

- Wang, YN; Eriksson, LA

B3LYP studies of the formation of neutral tyrosyl radical Y-Z(center dot) and regeneration of neutral tyrosine Y-Z in PSII*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Chen, GJ; Liu, RZ; Silaghi-Dumitrescu, I; Espinosa-Perez, G; Zentella-Dehesa, A; Lara-Ochoa, F

Electronic and magnetic properties of (tetrakis(2-pyridylmethyl)ethylenediamine)iron(II) perchlorate. A comparison of different computational methods*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Lai, CH; Su, MD; Chu, SY

Structures, vibrational spectra, and relative energies of HXSiS (X = H, F,and Cl) isomers*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Farcasiu, D; Lukinskas, P; Hancu, D

The hydronium tetrafluoroborate dimer in nonpolar media and its proton NMRspectrum*JOURNAL OF MOLECULAR MODELING*

- Cases, M; Duran, M; Sola, M

The [2+1] cycloaddition of singlet oxycarbonylnitrenes to C-60*JOURNAL OF MOLECULAR MODELING*

- Jagadeesh, MN; Makur, A; Chandrasekhar, J

The interplay of angle strain and aromaticity: Molecular and electronic structures of [0(n)]paracyclophanes*JOURNAL OF MOLECULAR MODELING*

- Burke, LA; Krogh-Jespersen, K

Alternating planarity/nonplanarity in n-doped odd-membered, all-trans polyenes: Molecular structures of NaCnHn+2 (n=3, 5, 7, and 9)*JOURNAL OF MOLECULAR MODELING*

- Barsch, S; Schroder, D; Schwarz, H

How does Fe+ activate ethylsilane? A theoretical study in comparison with experiments*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Klippenstein, SJ; Yang, CN

Density functional theory predictions for the binding of transition metal cations to pi systems: from acetylene to coronene and tribenzocyclyne*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Barsch, S; Bohme, T; Schroder, D; Schwarz, H

Theoretical and experimental studies on the activation of ethylsilane by bare Co+ cations*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Hyla-Kryspin, I; Gleiter, R

Insertion and sigma-bond metathesis reactions of acetylene with (C5H5)(2)ZrCH3+. All-electron density functional (B3LYP) study*JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL*

- Latosinska, JN; Kasprzak, J

Solid state effects in 4,6-dichloropyrimidine studied by Cl-35-NQR spectroscopy and ab initio calculations*ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES*

- Chen, YM; Li, YX; Huang, YH; Liu, RZ

Theoretical studies on structures and stability of C-36 dimers*ACTA CHIMICA SINICA*

- Bailey, WC; Gonzalez, FM; Castiglione, J

Density functional theory and Hartree-Fock-density functional theory calculations of O-17, S-33, and Ge-73 quadrupole coupling constants*CHEMICAL PHYSICS*

- Bailey, WC

DFT and HF-DFT calculations of N-14 quadrupole coupling constants in molecules*CHEMICAL PHYSICS*

- Wang, Y; Fu, XY; Fang, DC

Theoretical studies on the mechanism of the cycloaddition reaction betweenisothiocyanic acid and methylenimine*CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE*

- Zeng, R; Liu, JB; Han, CY; Gao, Z

Formation by laser ablation, photodissociation and structure analysis of C/P binary clusters*CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE*

- Fores, M; Duran, M; Sola, M; Adamowicz, L

Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: A methodological comparison*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Wouters, J

Use of theoretical descriptors to characterize cation-pi binding sites in (macro)molecules*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Burtzoff, MD; Peter, L; Zhang, DY

Density functional studies of nitrosyl halides, thiazyl halides and related molecules*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Xu, WG; Wang, Y; Li, QS

Theoretical study of fullerene C-50 and its derivatives*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Zhang, LN; Qin, QZ

Theoretical studies on CS2OH-O-2: a possible intermediate in the OH initiated oxidation of CS2 by O-2*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Nino, A; Munoz-Caro, C; Senent, ML

Suitability of different levels of theory for modelling of hydroxamic acids*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Ikuta, S

A theoretical study on the conformations and energetics on the cation-pi interaction between monovalent ions (M+ = Li+, Na+, and K+) and anthracene and phenanthrene molecules*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Ribeiro-Claro, PJA; Amado, AM

Effective core potential ab initio calculations on main group heptoxides and large silicate systems*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Zhu, WL; Puah, CM; Tan, XJ; Jiang, HL; Chen, KX; Ji, RY

A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Scholz, G; Krossner, M; Dummer, A; Stosser, R

Structures, stabilities and vibrational frequencies of (AlF3)(m)center dotcenter dot center dot(H2O)(n) adducts. A density functional study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Aminova, RM; Schamov, GA; Aganov, AV

Calculation of the structure and nuclear magnetic shielding constants of some H-bonded carbon acid complexes*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Chen, C; Sun, KC; Shyu, SF

Theoretical study of various N-10 structures (vol 459, pg 113, 1999)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Domagalska, BW; Wilk, KA; Szymusiak, H; Zielinski, R

New conjugated polyenes with 1,3-dialkyl-2-thiobarbituric acid moiety as materials for nonlinear optics: theoretical calculations, synthesis and spectral properties*COMPUTERS & CHEMISTRY*

- Kolehmainen, E; Laihia, K; Nissinen, M; Linnanto, J; Perjessy, A; Gautheron, B; Broussier, R

Chlorodicyclopentadienyloxoniobium(V) complexes revisited: the origin of the asymmetry in the H-1- and C-13-NMR spectra, X-ray crystal structures andab initio/HF and DFT/B3LYP calculations*JOURNAL OF ORGANOMETALLIC CHEMISTRY*

- Zhang, DY; Borden, WT

Why does formation of 1,3-dimethylenecyclobutane-2,4-diyl from 1,3-dimethylenecyclobutane show a large positive deviation from bond enthalpy additivity?*JOURNAL OF MOLECULAR STRUCTURE*

- Latosinska, JN

The electronic structure of 2-chloro-2 '-deoxyadenosine (drug) studied by Cl-35-NQR spectroscopy and ab initio calculations*JOURNAL OF MOLECULAR STRUCTURE*

- Siegbahn, PEM; Wirstam, M; Zimmer, M

Theoretical study of the mechanism of peptide ring formation in green fluorescent protein*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Chen, C

Theoretical study of synthetic reaction of tetrazole and tetrazolate anion*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Becerra, R; Boganov, SE; Egorov, MP; Faustov, VI; Nefedov, OM; Walsh, R

The insertion of germylene into the H-H bond; rate constant limits and thermochemistry. Ab initio and DFT calculations on the reactions of GeH2 and SiH2 with H-2*CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE*

- Goldstein, E; Beno, BR; Houk, KN

Transition structures and exo/endo stereoselectivities of concerted [6+4] cycloadditions with density functional theory*THEORETICAL CHEMISTRY ACCOUNTS*

- Schroder, D; Barsch, S; Schwarz, H

Redox properties of charged and neutral iron chlorides FeClmn (m = 1-3; n = -1, 0, +1, and +2)*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- de Oliveira, AP; Schuchardt, U; Custodio, R

Hartree-Fock and density functional theory analysis of propylene insertionin Al(CH3)(3)/TiCl3/TiO2 (red.) in the presence of a Lewis base*JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL*

- Raymond, KS; Wheeler, RA

Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Masamura, M

The structure of FCOO- in aqueous solution: density functional methodologies and ab initio study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Zhu, WL; Jiang, HL; Gu, JD; Chen, JZ; Shen, JK; Chen, KX; Ji, RY; Cao, Y

Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Amado, AM; Ribeiro-Claro, PJA

Ab initio calculations on some transition metal heptoxides by using effective core potentials*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- El-Nahas, AM; Tajima, N; Hirao, K

Binding energies and electronic structures of Cu+(OH2)(n) and Cu+(NH3)(n) (n=1-4): anomaly of the two ligand Cu+ complexes*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Hashimoto, S; Ikuta, S

A theoretical study on the conformations, energetics, and solvation effects on the cation-pi interaction between monovalent ions Li+, Na+, and K+ andnaphthalene molecules*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Ichijima, S; Fukunaga, H; Koga, N

A theoretical study on reaction mechanism of oxidative coupling reaction of p-phenylenediamine with phenol: a proposal of the route via a [5,5]-sigmatropic rearrangement*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Chen, C; Sun, KC; Shyu, SF

Theoretical study of various N-10 structures*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Ong, KK; Jensen, JO; Hameka, HF

Theoretical studies of the infrared and Raman spectra of perylene*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Becker, G; Heck, JR; Hubler, U; Schwarz, W

Acyl- and alkylidenephosphanes. XXXV. Bis[N-(trimethylsilyl)iminobenzoyl]phosphanides of lithium and zinc-syntheses as well as NMR spectroscopic, structural, and quantumchemical studies*ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE*

- Limtrakul, J; Kuno, M; Treesukol, P

The interactions of sorbates with gallosilicates and alkali-metal exchanged gallosilicates*JOURNAL OF MOLECULAR STRUCTURE*

- Szafran, M; Dega-Szafran, Z; Dulewicz, E; Kosturkiewicz, Z; Nowakowska, M; Orwat, W; Ratajczak-Sitarz, M

Conformational analysis of 5-piperidinevaleric acid, 5-(N-methylpiperidine)valerate and their hydrogen halides by MO calculations, X-ray diffraction and FTIR spectroscopy*JOURNAL OF MOLECULAR STRUCTURE*

- Schwerdtfeger, P; Pernpointner, M; Laerdahl, JK

The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl*JOURNAL OF CHEMICAL PHYSICS*

- Chen, C; Shyu, SF; Hsu, FS

Theoretical study of salicylaldehyde conformal isomers and their intramolecular oxygen and hydrogen relations*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Chen, C; Shyu, SF

Theoretical study of single-bonded nitrogen cluster-type molecules*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Mebel, AM; Lin, HL; Lin, SH

Ab initio molecular orbital and density functional study of the C6H6 center dot I-2 complex in the ground and excited electronic states*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- CSONKA GI; JOHNSON BG

INCLUSION OF EXACT EXCHANGE FOR SELF-INTERACTION-CORRECTED H-3 DENSITY-FUNCTIONAL POTENTIAL-ENERGY SURFACE*Theoretical chemistry accounts*

- HLADYSZOWSKI J; ZUBIK L; KOZUBEK A

QUANTUM-MECHANICAL AND EXPERIMENTAL OXIDATION STUDIES OF PENTADECYLRESORCINOL, OLIVETOL, ORCINOL AND RESORCINOL*Free radical research*

- DENG WQ; ZHAN JP; HAN KL; HE GZ; LOU NQ

THE O-CHLOROTOLUENE PHOTODISSOCIATION AT 266 NM*Science in China. Series B, Chemistry, life sciences & earth sciences*

- Olsson, MHM; Ryde, U; Roos, BO

Quantum chemical calculations of the reorganization energy of blue-copper proteins*PROTEIN SCIENCE*

- MALSCH K; ROEB M; KARUTH V; HOHLNEICHER G

THE IMPORTANCE OF ELECTRON CORRELATION FOR THE GROUND-STATE STRUCTUREOF PORPHYCENE AND TETRAOXAPORPHYRIN-DICATION*Chemical physics*

- GU FL; YANG XM; TANG AC; JIAO HJ; SCHLEYER PV

STRUCTURE AND STABILITY OF B-13(+) CLUSTERS*Journal of computational chemistry*

- SU SJ

AN ELECTRONIC-STRUCTURE INVESTIGATION OF THE BNO-BON-NBO SYSTEM*Journal of molecular structure. Theochem*

- Mariam, YH; Chantranupong, L

Hybrid Hartee-Fock density functional (HF/DF) calculations of adiabatic electron affinities (EA(ad)'s) of neutral hydroquinone radicals of 1,4-benzoquinone (1) and 1,4-benzoquinone imine (2)*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- ECKERTMAKSIC M; GLASOVAC Z; MAKSIC ZB

MOLECULAR AND ELECTRONIC-STRUCTURE OF SOME SILACYCLOPROPABENZENES - THE REVERSED MILLS-NIXON EFFECT*Journal of organometallic chemistry*

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Documento generato il 12/08/20 alle ore 23:15:22