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- Gomez, M; Jansat, S; Muller, G; Noguera, G; Teruel, H; Moliner, V; Cerrada, E; Hursthouse, M

First dioxomolybdenum(VI) complexes containing chiral oxazoline ligands: Synthesis, characterization and catalytic activity*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

- Pomelli, CS; Tomasi, J; Barone, V

An improved iterative solution to solve the electrostatic problem in the polarizable continuum model*THEORETICAL CHEMISTRY ACCOUNTS*

- Pokon, EK; Liptak, MD; Feldgus, S; Shields, GC

Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data*JOURNAL OF PHYSICAL CHEMISTRY A*

- Tasi, G; Mizukami, F; Palinko, I; Toba, M; Kukovecz, A

Positional isomerization of dialkylnaphthalenes: A comprehensive interpretation of the selective formation of 2,6-DIPN over HM zeolite*JOURNAL OF PHYSICAL CHEMISTRY A*

- Carpenter, BK

Ring opening of dioxiranylmethyl radical: A caution on the use of G2-type ab initio MO methods for mechanistic analysis*JOURNAL OF PHYSICAL CHEMISTRY A*

- Moskaleva, LV; Lin, MC

Computational study on the energetics of NCN isomers and the kinetics of the C+N-2 reversible arrow N+CN reaction*JOURNAL OF PHYSICAL CHEMISTRY A*

- Cheng, YY; Han, JD; Chen, XR; Ishikawa, Y; Weiner, BR

Dynamics of the O(P-3)+cS(2)(X1 Sigma(+)(g))-> SO(X-3 Sigma(-))+CS(X-1 Sigma(+)) reaction*JOURNAL OF PHYSICAL CHEMISTRY A*

- Le, TN; Lee, HY; Mebel, AM; Kaiser, RI

Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4*JOURNAL OF PHYSICAL CHEMISTRY A*

- Nguyen, TL; Le, TN; Mebel, AM

Thermochemistry of cyclopentadienylidene (c-C5H4, C-2v, B-3(1)), cyclopentadienyl radical (c-C5H5 center dot, C-2v, B-2(1)) and 1,3-cyclopentadiene (c-C5H6, C-2v, (1)A(1)): a theoretical study by the G2M(RCC,MP2) method*JOURNAL OF PHYSICAL ORGANIC CHEMISTRY*

- Disselkamp, RS; Dupuis, M

A temperature-dependent study of the ozonolysis of propene*JOURNAL OF ATMOSPHERIC CHEMISTRY*

- Patkowski, K; Jeziorski, B; Szalewicz, K

Symmetry-adapted perturbation theory with regularized Coulomb potential*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*

- Petiau, M; Fabian, J

The thiocarbonyl chromophore. A time-dependent density-functional study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Piqueras, MC; Crespo, R; Nebot-Gil, I; Tomas, F

Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Khursan, SL; Mikhailov, DA; Gusmanov, AA; Borisov, IM

Bond dissociation energies of organic peroxide compounds*RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY*

- Rogers, DW; McLafferty, FJ

The influence of substituent groups on the resonance stabilization of benzene. An ab initio computational study*JOURNAL OF ORGANIC CHEMISTRY*

- Long, JA; Harris, NJ; Lammertsma, K

Formaldehyde oxime reversible arrow nitrosomethane tautomerism*JOURNAL OF ORGANIC CHEMISTRY*

- Park, CY; Kim, Y; Kim, Y

The multi-coefficient correlated quantum mechanical calculations for structures, energies, and harmonic frequencies of HF and H2O dimers*JOURNAL OF CHEMICAL PHYSICS*

- Patkowski, K; Korona, T; Jeziorski, B

Convergence behavior of the symmetry-adapted perturbation theory for states submerged in Pauli forbidden continuum*JOURNAL OF CHEMICAL PHYSICS*

- Solling, TI; Smith, DM; Radom, L; Freitag, MA; Gordon, MS

Towards multireference equivalents of the G2 and G3 methods*JOURNAL OF CHEMICAL PHYSICS*

- Zhuo, SP; Wei, JC; Ju, GZ

Rules of pair electron correlation in MF(M=H, Li, Na)*JOURNAL OF CHEMICAL PHYSICS*

- Hino, O; Tanimura, Y; Ten-no, S

Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian*JOURNAL OF CHEMICAL PHYSICS*

- Saito, SL; Suzuki, Y

Computational method of many-electron integrals over explicitly correlatedCartesian Gaussian functions*JOURNAL OF CHEMICAL PHYSICS*

- Hamel, S; Casida, ME; Salahub, DR

Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets*JOURNAL OF CHEMICAL PHYSICS*

- Siu, FM; Ma, NL; Tsang, CW

Alkali metal cation-ligand affinities: Basis set superposition correction for the Gaussian protocols*JOURNAL OF CHEMICAL PHYSICS*

- Parthiban, S; Martin, JML

Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities*JOURNAL OF CHEMICAL PHYSICS*

- Runge, K; Cory, MG; Bartlett, RJ

The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach*JOURNAL OF CHEMICAL PHYSICS*

- Toth, AM; Liptak, MD; Phillips, DL; Shields, GC

Accurate relative pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods*JOURNAL OF CHEMICAL PHYSICS*

- Hammer, B

The NO plus CO reaction catalyzed by flat, stepped, and edged Pd surfaces*JOURNAL OF CATALYSIS*

- Liptak, MD; Shields, GC

Experimentation with different thermodynamic cycles used for pK(a) calculations on carboxylic acids using complete basis set and gaussian-n models combined with CPCM continuum solvation methods*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Zhuo, SP; Wei, JC; Shen, CS; Ju, GZ

Rules on pair electron correlation in MOH (M = H, Li, Na)*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Demaison, J; Guillemin, JC; Mollendal, H

Structural and conformational properties of 2-propynylphosphine (propargylphosphine) as studied by microwave spectroscopy supplemented by quantum chemical calculations*INORGANIC CHEMISTRY*

- Rauk, A; Armstrong, DA; Berges, J

Glutathione radical: Intramolecular H abstraction by the thiyl radical*CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE*

- Callam, CS; Singer, SJ; Lowary, TL; Hadad, CM

Computational analysis of the potential energy surfaces of glycerol in thegas and aqueous phases: Effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Liptak, MD; Shields, GC

Accurate pK(a) calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Schafer, A; Klamt, A; Sattel, D; Lohrenz, JCW; Eckert, F

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Raghavachari, K

Perspective on "Density functional thermochemistry. III. The role of exactexchange" - Becke AD (1993) J Chem Phys 98:5648-52*THEORETICAL CHEMISTRY ACCOUNTS*

- Luna, A; Alcami, M; Mo, O; Manez, M

Cu+ reactivity trends in sp, sp(2), and sp(3) nitrogen, phosphorus, and arsenic containing bases*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Fujii, T; Arulmozhiraja, S

Application of In+ ions in ion attachment mass spectrometry*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Good, DA; Francisco, JS

Tropospheric oxidation mechanism of dimethyl ether and methyl formate*JOURNAL OF PHYSICAL CHEMISTRY A*

- Mebel, AM; Hwang, DY

Theoretical study on the reaction mechanism of nickel atoms with carbon dioxide*JOURNAL OF PHYSICAL CHEMISTRY A*

- Cameron, MR; Bacskay, GB

Stabilities, excitation energies, and dissociation reactions of CF2Cl2 andCF2Br2: Quantum chemical computations of heats of formation of fluorinatedmethanes, methyls, and carbenes*JOURNAL OF PHYSICAL CHEMISTRY A*

- Gindulyte, A; Massa, L; Banks, BA; Rutledge, SK

Can hydrocarbon chains be disrupted by fast O(3P) atoms?*JOURNAL OF PHYSICAL CHEMISTRY A*

- Rogers, DW; McLafferty, FJ

G3(MP2) calculations of enthalpies of hydrogenation, isomerization, and formation of bi- and tricyclic C-8 and C-10 hydrocarbons. The bicyclo[3.3.0]octenes and triquinacenes*JOURNAL OF PHYSICAL CHEMISTRY A*

- Cai, ZL; Reimers, JR

The low-lying excited states of pyridine*JOURNAL OF PHYSICAL CHEMISTRY A*

- Guha, S; Francisco, JS

Structures, vibrational spectra, and relative energetics of CH3BrO3 isomers*JOURNAL OF PHYSICAL CHEMISTRY A*

- Burk, P; Koppel, IA; Koppel, I; Kurg, R; Gal, JF; Maria, PC; Herreros, M; Notario, R; Abboud, JLM; Anvia, F; Taft, RW

Revised and expanded scale of gas-phase lithium cation basicities. An experimental and theoretical study*JOURNAL OF PHYSICAL CHEMISTRY A*

- Yin, P; Chen, XY; Yao, TY; Ju, GZ; Li, CD; Xin, XQ

Studies on the intrapair and interpair correlation of electrons of HX*ACTA CHIMICA SINICA*

- Moskaleva, LV; Lin, MC

Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: Ab initio MO/statistical theory study*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Jenkins, HDB; Jitariu, LC; Krossing, I; Passmore, J; Suontamo, R

Basis set and correlation effects in the calculation of accurate gas phasedimerization energies of two M-2(+) to give M-4(2+) (M = S, Se)*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Abu-Awwad, F; Politzer, P

Variation of parameters in Becke-3 hybrid exchange-correlation functional*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Kong, J; White, CA; Krylov, AI; Sherrill, D; Adamson, RD; Furlani, TR; Lee, MS; Lee, AM; Gwaltney, SR; Adams, TR; Ochsenfeld, C; Gilbert, ATB; Kedziora, GS; Rassolov, VA; Maurice, DR; Nair, N; Shao, YH; Besley, NA; Maslen, PE; Dombroski, JP; Daschel, H; Zhang, WM; Korambath, PP; Baker, J; Byrd, EFC; Van Voorhis, T; Oumi, M; Hirata, S; Hsu, CP; Ishikawa, N; Florian, J; Warshel, A; Johnson, BG; Gill, PMW; Head-Gordon, M; Pople, JA

Q-chem 2.0: A high-performance ab initio electronic structure program package*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- De Souza, HF; Guadagnini, PH; Custodio, R; Goddard, JD

The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Jursic, BS

One- and three-parameter density functional theory and high level ab initio theory study of the CH+CH disproportionation reaction*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Grabo, T; Petersilka, M; Gross, EKU

Molecular excitation energies from time-dependent density functional theory*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN+)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Theoretical investigation of structures and energies of the protonated methane radical cation and ethane*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene-vinylidene rearrangement*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Barden, CJ; Schaefer, HF

Quantum chemistry in the 21st century (Special Topic Article)*PURE AND APPLIED CHEMISTRY*

- Rablen, PR

Computational analysis of the solvent effect on the barrier to rotation about the conjugated C-N bond in methyl N,N-dimethylcarbamate*JOURNAL OF ORGANIC CHEMISTRY*

- Rogers, DW

G3(MP2) calculation of the enthalpies of formation, isomerization and hydrogenation of cubane and cyclooctatetraene*JOURNAL OF MOLECULAR STRUCTURE*

- Zhang, Y; Zeng, XR; You, XZ

A new complete basis set model (CBS-QB3) study on the possible intermediates in chemiluminescence*JOURNAL OF CHEMICAL PHYSICS*

- Baldridge, KK; Jonas, V

Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level*JOURNAL OF CHEMICAL PHYSICS*

- Pliego, JR; Riveros, JM

Ab initio study of the hydroxide ion-water clusters: An accurate determination of the thermodynamic properties for the processes nH(2)O+OH--> HO-(H2O)(n) (n=1-4)*JOURNAL OF CHEMICAL PHYSICS*

- Adamo, C; Ernzerhof, M; Scuseria, GE

The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional*JOURNAL OF CHEMICAL PHYSICS*

- Nguyen, TL; Le, TN; Mebel, AM; Lin, SH

Heats of formation of small bicyclic hydrocarbons, spiropentadiene (C5H4),spiropentane (C5H8) and bicyclo[1.1.0]but-1(3)-ene (C4H4): a theoretical study by the G2M(RCC,MP2) method*CHEMICAL PHYSICS LETTERS*

- Ma, NL; Siu, FM; Tsang, CW

Interaction of alkali metal cations and short chain alcohols: effect of core size on theoretical affinities*CHEMICAL PHYSICS LETTERS*

- Arnaud, R; Adamo, C; Cossi, M; Milet, A; Vallee, Y; Barone, V

Theoretical study of the addition of hydrogen cyanide to methanimine in the gas phase and in aqueous solution*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Stark, MS

Addition of peroxyl radicals to allenes and the reaction of oxygen with alkyl radicals*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Petiau, M; Fabian, J; Rosmus, P

On electronic structure and electronically excited states of sulfines (thione S-oxides)*PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Pye, CC; Ziegler, T

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package*THEORETICAL CHEMISTRY ACCOUNTS*

- Ruttink, PJA; Burgers, PC; Terlouw, JK

A theoretical study of the isomerization and dissociation processes of theHO-C = O+ ion: interstate crossing in the formation of H-C = O++O*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Goumri, A; Rocha, JDR; Laakso, D; Smith, CE; Marshall, P

Characterization of reaction pathways on the potential energy surfaces forH+SO2 and HS+O-2*JOURNAL OF PHYSICAL CHEMISTRY A*

- Good, DA; Hanson, J; Francisco, JS; Li, ZJ; Jeong, GR

Kinetics and reaction mechanism of hydroxyl radical reaction with methyl formate*JOURNAL OF PHYSICAL CHEMISTRY A*

- Wang, BS; Hou, H; Gu, YS

Ab initio and kinetic calculations for the reactions of NH(X-3 Sigma(-)) with CHxF4-x and CDxF4-x (x = 1, 2, 3, 4)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Rogers, DW; McLafferty, FJ

G2 and G3 calculations of enthalpies of hydrogenation, isomerization, and formation of bi-, tri-, and tetracyclic C-7 hydrocarbons: The norbornadienecycle*JOURNAL OF PHYSICAL CHEMISTRY A*

- Gu, JD; Leszczynski, J

Atomization energies, formation enthalpies, bond dissociation energies, and adiabatic electron affinities of the PFn/PFn- series, n=1-6*JOURNAL OF PHYSICAL CHEMISTRY A*

- Rablen, PR; Pearlman, SA; Finkbiner, J

A comparison of density functional methods for the estimation of proton chemical shifts with chemical accuracy*JOURNAL OF PHYSICAL CHEMISTRY A*

- Baeck, KK; Choi, H; Iwata, S

Theoretical study on spectroscopic properties of positive, neutral, and negative species of BCl2 and AlCl2: The stability of the negative species*JOURNAL OF PHYSICAL CHEMISTRY A*

- Colominas, C; Luque, FJ; Orozco, M

Dimerization of formamide in gas phase and solution. An ab initio MC-MST study*JOURNAL OF PHYSICAL CHEMISTRY A*

- Dudley, TJ; Brown, WW; Hoffmann, MR

Theoretical study of HmGaPNn. Characteristics of gallium-phosphorus multiple bonds*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jodkowski, JT; Rayez, MT; Rayez, JC; Berces, T; Dobe, S

Theoretical study of the kinetics of the hydrogen abstraction from methanol. 3. Reaction of methanol with hydrogen atom, methyl, and hydroxyl radicals*JOURNAL OF PHYSICAL CHEMISTRY A*

- Jursic, BS

High level ab initio and density functional study of the CH+NO reaction product branching*JOURNAL OF PHYSICAL CHEMISTRY A*

- DiLabio, GA; Pratt, DA; LoFaro, AD; Wright, JS

Theoretical study of X-H bond energetics (X = C, N, O, S): Application to substituent effects, gas phase acidities, and redox potentials*JOURNAL OF PHYSICAL CHEMISTRY A*

- Lee, CR; Wang, CC; Chen, KC; Lee, GH; Wang, Y

Bond characterization of metal squarate complexes [M-II(C4O4)(H2O)(4); M =Fe, Co, Ni, Zn]*JOURNAL OF PHYSICAL CHEMISTRY A*

- Topol, IA; Burt, SK; Russo, N; Toscano, M

Theoretical calculations of glycine and alanine gas-phase acidities*JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY*

- Moncrieff, D; Wilson, S

Systematic construction of basis subsets of higher angular momentum functions in electron correlation energy calculations*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Hayashi, M; Nakamura, Y; Higashi, K; Kato, H; Kishida, F; Kaneko, H

A quantitative structure-activity relationship study of the skin irritation potential of phenols*TOXICOLOGY IN VITRO*

- Surjan, PR

An introduction to the theory of geminals*CORRELATION AND LOCALIZATION*

- Jursic, BS

Reliability of hybrid density theory - semiempirical approach for evaluation of bond dissociation energies*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Peris, E; Mata, JA; Moliner, V

IR Spectroscopic study of hydrogen bonding using a metal carbonyl probe*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Raymond, KS; Wheeler, RA

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

- Jursic, BS

Complete basis set and gaussian computational study of bond dissociation energies, enthalpy of formation and rearrangement barriers for the XNO nitric oxide derivatives*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set and Gaussian ab initio study of protonated isomers of borohydride anion*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Remko, M

The gas-phase acidities of substituted carbonic acids*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

The complete basis set and gaussian ab initio computational investigation mono-, di- and tri-protonated borane and mono-, di-, tri-, and tetra-protonated diborane structures and energies*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jursic, BS

Complete basis set, Gaussian, and density functional theory study of the vinylidine-acetylene rearrangement*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Walker, JE; Adamson, PA; Davis, SR

Comparison of calculated hydrocarbon strain energies using ab initio and composite methods*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Turker, L

AM1 treatment of silaannulenic cyclacenes*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

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Documento generato il 10/08/20 alle ore 08:26:56