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- Valderrama, E; Ugalde, JM

Role of electron-electron coalescence density in density functional theory*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Ruiz, LF; Hervieux, PA; Hanssen, J; Politis, MF; Martin, F

Molecular view of charge exchange in ion-C-60 collisions*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

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

Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data*JOURNAL OF PHYSICAL CHEMISTRY B*

- Tsuzuki, S; Houjou, H; Nagawa, Y; Hiratani, K

Effects of CH-O and CH-pi interactions on the conformational preference ofa crownophane core unit*JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2*

- Aubauer, C; Kaupp, M; Klapotke, TM; Noth, H; Piotrowski, H; Schnick, W; Senker, J; Suter, M

Characterisation of the tetrahalophosphonium cations PBrnI4-n+ (0 <= n <= 4) by P-31 MAS NMR, IR and Raman spectroscopy and the crystal structures ofPI4+AlCl4-, PI4+AlBr4- and PI4+GaI4-*JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS*

- Joly, HA; Howard, JA; Arteca, GA

EPR spectroscopic study of the reaction of ground-state aluminium atoms with acyclic alcohols in a rotating cryostat*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Kalvoda, S; Paulus, B; Dolg, M; Stoll, H; Werner, HJ

Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)(2-) (n=5-12) and B4H4*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Varga, S; Bolton, K; Gronbeck, H; Snis, A; Rosen, A; Fricke, B

Assessing the validity of theoretical results*EUROPEAN PHYSICAL JOURNAL D*

- Schatzschneider, U; Weyhermuller, T; Rentschler, E

Metal complexes with nitronyl nitroxide substituted phenolate ligands providing new magnetic exchange interaction pathways - Synthesis, structures, magnetic dilution studies, and ab initio calculations*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

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

Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set*THEORETICAL CHEMISTRY ACCOUNTS*

- Szabados, A; Assfeld, X; Surjan, PR

Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches*THEORETICAL CHEMISTRY ACCOUNTS*

- Tellez, CA; Hollauer, E; Mondragon, MA; Castano, VM

Fourier transform infrared and Raman spectra, vibrational assignment and ab initio calculations of terephthalic acid and related compounds*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Gomes, JRB; Gomes, JANF; Illas, F

First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface*JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL*

- Kubelka, J; Keiderling, TA

Ab initio calculation of amide carbonyl stretch vibrational frequencies insolution with modified basis sets. 1. N-methyl acetamide*JOURNAL OF PHYSICAL CHEMISTRY A*

- Stepanian, SG; Reva, ID; Radchenko, ED; Adamowicz, L

Conformers of nonionized proline. Matrix-isolation infrared and post-Hartree-Fock ab initio study*JOURNAL OF PHYSICAL CHEMISTRY A*

- Malkina, OL; Hricovini, M; Bizik, F; Malkin, VG

Chemical shifts and spin-spin coupling constants in Me alpha-D-xylopyranoside: A DFT approach*JOURNAL OF PHYSICAL CHEMISTRY A*

- Gruning, M; Gritsenko, OV; van Gisbergen, SJA; Baerends, EJ

The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Pascal, RA

A concise set of "large", symmetric molecules for evaluation of modern computational methods*JOURNAL OF PHYSICAL CHEMISTRY A*

- Priyakumar, UD; Sastry, GN

First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C-3v-symmetric buckybowl: Sumanene, C21N12*JOURNAL OF PHYSICAL CHEMISTRY A*

- Chevreau, H; Moreira, IDR; Silvi, B; Illas, F

Charge density analysis of triplet and broken symmetry states relevant to magnetic coupling in systems with localized spin moments*JOURNAL OF PHYSICAL CHEMISTRY A*

- Kraka, E; He, Y; Cremer, D

Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry*JOURNAL OF PHYSICAL CHEMISTRY A*

- Fermann, JT; Auerbach, SM

Modeling proton mobility in acidic zeolite clusters. 3. A sudden approximation via semiclassical rate theory*JOURNAL OF PHYSICAL CHEMISTRY A*

- Full, J; Gonzalez, L; Daniel, C

A CASSCF/CASPT2 and TD-DFT study of the low-lying excited states of eta(5)-CpMn(CO)(3)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Bertsch, GF; Hagino, K

Mean-field theory for global binding systematics*PHYSICS OF ATOMIC NUCLEI*

- Zhao, JJ

Density-functional study of structures and electronic properties of Cd clusters - art. no. 043204*PHYSICAL REVIEW A*

- Puzder, A; Chou, MY; Hood, RQ

Exchange and correlation in the Si atom: A quantum Monte Carlo study - art. no. 022501*PHYSICAL REVIEW A*

- Caratzoulas, S

Gaussian resummation approximation of the reference spin-reduced second-order density matrix in the Colle-Salvetti model for electron correlation - art. no. 062506*PHYSICAL REVIEW A*

- Salvetti, O; Montagnani, R

Approximate local-density functional, partially complying with exchange-correlation hole requirements - art. no. 052109*PHYSICAL REVIEW A*

- Qian, ZX; Sahni, V

Sum rules and properties in time-dependent density-functional theory - art. no. 042508*PHYSICAL REVIEW A*

- Tao, JM; Gori-Giorgi, P; Perdew, JP; McWeeny, R

Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations - art. no. 032513*PHYSICAL REVIEW A*

- Gomes, JRB; Illas, F

The adsorption of methyl nitrite on the Au(111) surface*CATALYSIS LETTERS*

- Song, XY; Nie, Y; Bu, YX

Novel bonding character of the cyclic AlS2 and GaS2 systems*CHINESE JOURNAL OF CHEMISTRY*

- Huang, HX; Zhao, ZH

A novel method for fixed-node quantum Monte Carlo*CHINESE JOURNAL OF CHEMISTRY*

- Valderrama, E; Mercero, JM; Ugalde, JM

The separation of the dynamical and non-dynamical electron correlation effects*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Paizs, B; Suhai, S

Theoretical study of the main fragmentation pathways for protonated glycylglycine*RAPID COMMUNICATIONS IN MASS SPECTROMETRY*

- Paizs, B; Suhai, S

Combined quantum chemical and RRKM modeling of the main fragmentation pathways of protonated GGG. I. Cis-trans isomerization around protonated amide bonds*RAPID COMMUNICATIONS IN MASS SPECTROMETRY*

- Ananikov, VP

Ab initio study of the mechanisms of intermolecular and intramolecular [4+2] cycloaddition reactions of conjugated enynes*JOURNAL OF PHYSICAL ORGANIC CHEMISTRY*

- Almehed, D; Frauendorf, S; Donau, F

Pairing correlations in high-K bands - art. no. 044311*PHYSICAL REVIEW C*

- Tanaka, T; Nazmitdinov, RG; Iwasawa, K

Nonaxial octupole deformations in light N = Z nuclei at high spins - art. no. 034309*PHYSICAL REVIEW C*

- Bu, YX; Xiahou, CK; Song, XY

The structural character of AlS2 species in quartet state: prediction at density functional theory and the correlated-wave function levels*CHEMICAL PHYSICS*

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

Rapid estimation of the electronic correlation energies for van der Waals complexes*CHEMICAL PHYSICS*

- Bailey, WC

Calculation of N-14 and Cl-35 quadrupole coupling constants on optimized molecular structures of pyrimidine, 2-X- and 5-X-pyrimidine, with X = F, Cl,Br, and CN*CHEMICAL PHYSICS*

- Alagona, G; Ghio, C; Lazzaroni, R; Settambolo, R

Olefin insertion into the rhodium-hydrogen bond as the step determining the regioselectivity of rhodium-catalyzed hydroformylation of vinyl substrates: Comparison between theoretical and experimental results*ORGANOMETALLICS*

- Urtel, H; Bikzhanova, GA; Grotjahn, DB; Hofmann, P

Reversible carbon-carbon double bond cleavage of a ketene ligand at a single iridium(I) center: A theoretical study*ORGANOMETALLICS*

- Smith, JD; Hanusa, TP

Trends in the structures and energetics of the group 14 metallocenes (C5H5)(2)M (M = Si-Pb): A density functional theory study*ORGANOMETALLICS*

- Xie, YB; Ruan, TN

Independent N-electron method and high accuracy calculations of the groundstate energy of the nonrelativistic light atoms (3 <= N-e <= 10)*COMMUNICATIONS IN THEORETICAL PHYSICS*

- Mo, Y; Li, LM

Influence of the computation conditions on the results in density functional calculations*CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE*

- Perdew, JP; Kurth, S; Seidl, M

Exploring the adiabatic connection between weak- and strong-interaction limits in density functional theory*INTERNATIONAL JOURNAL OF MODERN PHYSICS B*

- Kruger, T; Sax, AF

Distorted silicon hydrides - A comparative study with various density functionals*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Kristyan, S; Csonka, GI

Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Han, YK

Density functional studies of AnF(6) (An = U, Np, and Pu) and UF6-nCln (n=1-6) using hybrid functionals: Geometries and vibrational frequencies*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Ohashi, N; Yoshizawa, K; Endou, A; Takami, S; Kubo, M; Miyamoto, A

Adsorption properties of SO2 on ultrafine precious metal particles studiedusing density functional calculation*APPLIED SURFACE SCIENCE*

- Clementi, E; Corongiu, G

Study of the electronic structure of molecules. XXIII. Decomposition of correlation energy into atomic, covalent, ionic and van der Waals components*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Dezso, G; Balint, I; Gyemant, I

Application of two-electron reduced density matrices for determining correlation energy*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sekusak, S; Frenking, G

Stepwise hydrogenation of N-2 - a large-scale investigation of the performance and basis set convergence of DFT and conventional ab initio methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Bailey, WC

HF-DFT calculations of N-14 and Cl-35 quadrupole coupling constants on optimized molecular structures of pyridine and the monochloropyridines*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Sakai, S

Theoretical study on the reaction mechanisms of ethylene with Cp2Ti+R, Cp2Ti(Cl)R, and Cp2Ti(Cl : AlH2Cl)R (R = H and CH3)*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Ashkenazy, Y; Averback, RS; Albe, K

Nanocluster rotation on Pt surfaces: Twist boundaries - art. no. 205409*PHYSICAL REVIEW B*

- Wang, JL; Wang, GH; Zhao, JJ

Structure and electronic properties of Ge-n (n=2-25) clusters from density-functional theory - art. no. 205411*PHYSICAL REVIEW B*

- Lewis, JP; Glaesemann, KR; Voth, GA; Fritsch, J; Demkov, AA; Ortega, J; Sankey, OF

Further developments in the local-orbital density-functional-theory tight-binding method - art. no. 195103*PHYSICAL REVIEW B*

- Hult, E; Hyldgaard, P; Rossmeisl, J; Lundqvist, BI

Density-functional calculation of van der Waals forces for free-electron-like surfaces - art. no. 195414*PHYSICAL REVIEW B*

- Marlid, B; Larsson, K; Carlsson, JO

Nucleation of c-BN on hexagonal boron nitride - art. no. 184107*PHYSICAL REVIEW B*

- Gori-Giorgi, P; Perdew, JP

Short-range correlation in the uniform electron gas: Extended Overhauser model - art. no. 155102*PHYSICAL REVIEW B*

- Sottile, F; Ballone, P

Fixed-node diffusion Monte Carlo computations for closed-shell jellium spheres - art. no. 045105*PHYSICAL REVIEW B*

- Pask, JE; Singh, DJ; Mazin, II; Hellberg, CS; Kortus, J

Structural, electronic, and magnetic properties of MnO - art. no. 024403*PHYSICAL REVIEW B*

- Pitarke, JM; Eguiluz, AG

Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations - art. no. 045116*PHYSICAL REVIEW B*

- Costantini, S; Alippi, P; Colombo, L; Cleri, F

Triple junctions and elastic stability of polycrystalline silicon - art. no. 045302*PHYSICAL REVIEW B*

- Vikic-Topic, D; Pejov, L

On the choice of optimal methodology for calculation of C-13 and H-1 NMR isotropic chemical shifts in cagelike systems. Case studies of adamantane, 2-adamantanone, and 2,4-methano-2,4-dehydroadamantane*JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES*

- Lundqvist, BI; Bogicevic, A; Carling, K; Dudiy, SV; Gao, S; Hartford, J; Hyldgaard, P; Jacobson, N; Langreth, DC; Lorente, N; Ovesson, S; Razaznejad, B; Ruberto, C; Rydberg, H; Schroder, E; Simak, SI; Wahnstrom, G; Yourdshahyan, Y

Density-functional bridge between surfaces and interfaces*SURFACE SCIENCE*

- Wang, JL; Ding, F; Shen, WF; Li, TX; Wang, GH; Zhao, JJ

Thermal behavior of Cu-Co bimetallic clusters*SOLID STATE COMMUNICATIONS*

- Kolobov, AV; Oyanagi, H; Tanaka, K

In situ X-ray absorption fine structure detection of reversible photoinduced anisotropy in amorphous selenium - art. no. 145502*PHYSICAL REVIEW LETTERS*

- Ullrich, CA; Kohn, W

Kohn-Sham theory for ground-state ensembles - art. no. 093001*PHYSICAL REVIEW LETTERS*

- Kreibich, T; Gross, EKU

Multicomponent density-functional theory for electrons and nuclei*PHYSICAL REVIEW LETTERS*

- Chen, CL; Fang, JS

Synthetic aperture radar image recognition using constrained joint transform correlators*OPTIK*

- Cohen, AJ; Handy, NC

Dynamic correlation*MOLECULAR PHYSICS*

- Cremer, D

Density functional theory: coverage of dynamic and non-dynamic electron correlation effects*MOLECULAR PHYSICS*

- 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*

- Calhorda, MJ; Veiros, LF

Bis(indenyl) complexes of Fe, Co, and Ni: electronic structure and preferences*JOURNAL OF ORGANOMETALLIC CHEMISTRY*

- Tobisch, S; Nowak, T; Bogel, H

Nature of the metal-ligand bond in trivalent neodymium complexes with neutral pi-donor ligands. A theoretical study*JOURNAL OF ORGANOMETALLIC CHEMISTRY*

- Avalos, M; Babiano, R; Barneto, JL; Bravo, JL; Cintas, P; Jimenez, JL; Palacios, JC

Can we predict the conformational preference of amides?*JOURNAL OF ORGANIC CHEMISTRY*

- Stepanic, V; Baranovic, G; Smrecki, V

Structure and vibrational spectra of conjugated acids of trans- and cis-azobenzene*JOURNAL OF MOLECULAR STRUCTURE*

- Bailey, WC

Calculation of N-14 and S-33 quadrupole coupling constants on optimized molecular structures of thiazole*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Valderrama, E; Fradera, X; Ugalde, JM

Electron-electron counterbalance density for molecules: Exchange and correlation effects*JOURNAL OF CHEMICAL PHYSICS*

- Kowal, M; Gora, RW; Roszak, S; Leszczynski, J

I-H2O and its neutral precursors: Similarities and differences*JOURNAL OF CHEMICAL PHYSICS*

- Savin, A; Colonna, F; Allavena, M

Analysis of the linear response function along the adiabatic connection from the Kohn-Sham to the correlated system*JOURNAL OF CHEMICAL PHYSICS*

- Mayer, M; Kruger, S; Rosch, N

A two-component variant of the Douglas-Kroll relativistic linear combination of Gaussian-type orbitals density-functional method: Spin-orbit effects in atoms and diatomics*JOURNAL OF CHEMICAL PHYSICS*

- Ayers, PW; Levy, M

Sum rules for exchange and correlation potentials*JOURNAL OF CHEMICAL PHYSICS*

- Li, ZC; Jayatilaka, D; Figgis, BN; Chandler, GS

A theoretical study of the polarized neutron scattering from Cs3CoCl5*JOURNAL OF CHEMICAL PHYSICS*

- Ivanov, S; Bartlett, RJ

An exact second-order expression for the density functional theory correlation potential for molecules*JOURNAL OF CHEMICAL PHYSICS*

- Chermette, H; Ciofini, I; Mariotti, F; Daul, C

Correct dissociation behavior of radical ions such as H-2(+) in density functional calculations*JOURNAL OF CHEMICAL PHYSICS*

- Stueber, D; Guenneau, FN; Grant, DM

The calculation of C-13 chemical shielding tensors in ionic compounds utilizing point charge arrays obtained from Ewald lattice sums*JOURNAL OF CHEMICAL PHYSICS*

- Ding, CG; Yang, JL; Han, RS; Wang, KL

Relationship between the geometries, electronic structures, and dopant atom of C35B and C35N*JOURNAL OF CHEMICAL PHYSICS*

- Martinez, A; Calaminici, P; Koster, AM; Salahub, DR

Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential*JOURNAL OF CHEMICAL PHYSICS*

- Martinez, FL; San Andres, E; del Prado, A; Martil, I; Bravo, D; Lopez, FJ

Temperature effects on the electrical properties and structure of interfacial and bulk defects in Al/SiNx : H/Si devices*JOURNAL OF APPLIED PHYSICS*

- Yang, TR; Kim, MR

Screening and strain effects on the ground-state energy of a quasi-two-dimensional quantum well system*JOURNAL OF APPLIED PHYSICS*

- Nesbet, RK

Can an independent-electron model be exact for an N-electron system?*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Balint, I; Dezso, G; Gyemant, I

A novel approach for calculating correlation energy based on the two-electron density matrix formalism*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Chen, PC; Chen, SC

Theoretical study of the internal rotational barriers in nitrobenzene, 2-nitrotoluene, 2-nitrophenol, and 2-nitroaniline*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Andrae, D; Brodbeck, R; Hinze, J

Examination of several density functionals in numerical Kohn-Sham calculations for atoms*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Saunders, WH

Heavy atom isotope effects in elimination reactions. An ab initio study*CROATICA CHEMICA ACTA*

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Documento generato il 25/05/20 alle ore 20:18:15