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- Hajgato, BZ; Veszpromi, T; Nguyen, MT

Theoretical study of the electronic structure of XCCP molecules (X = H, F,Cl, Br, I): carbene vs. phosphinidene*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Lischka, H; Shepard, R; Pitzer, RM; Shavitt, I; Dallos, M; Muller, T; Szalay, PG; Seth, M; Kedziora, GS; Yabushita, S; Zhang, ZY

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Szekeres, Z; Szabados, A; Kallay, M; Surjan, PR

On the "killer condition'' in the equation-of-motion method: ionization potentials from multi-reference wave functions*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Hajgato, B; Pham-Tran, NN; Veszpremi, T; Nguyen, MT

PCCP and its isomers: a theoretical study*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Gwaltney, SR; Head-Gordon, M

Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Cronstrand, P; Christiansen, O; Norman, P; Agren, H

Ab initio modeling of excited state absorption of polyenes*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Shtoff, AV; Rerat, M; Gusarov, SI

Ab initio calculations of the second dynamic hyperpolarizability of LiH bymeans of Floquet theory approach*EUROPEAN PHYSICAL JOURNAL D*

- Schoeller, W; Rozhenko, AB

On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation*EUROPEAN JOURNAL OF INORGANIC CHEMISTRY*

- Muller, T; Lischka, H

Simultaneous calculation of Rydberg and valence excited states of formaldehyde*THEORETICAL CHEMISTRY ACCOUNTS*

- Jaszunski, M; Rizzo, A; Jorgensen, P

Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities*THEORETICAL CHEMISTRY ACCOUNTS*

- Yamamoto, S; Tatewaki, H; Kitao, O; Diercksen, GHF

Rydberg character of the higher excited states of free-base porphin*THEORETICAL CHEMISTRY ACCOUNTS*

- Ricca, A; Bauschlicher, CW

A correlation-consistent basis set for Fe*THEORETICAL CHEMISTRY ACCOUNTS*

- Osanai, Y; Ishikawa, H; Miura, N; Noro, T

Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn*THEORETICAL CHEMISTRY ACCOUNTS*

- He, Y; He, Z; Cremer, D

Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the mosteffective triple-excitation method?*THEORETICAL CHEMISTRY ACCOUNTS*

Y. He*et al.*, "Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the mosteffective triple-excitation method?",*THEOR CH AC*, 105(3), 2001, pp. 182-196 - Muller, T; Dallos, M; Lischka, H; Dubrovay, Z; Szalay, PG

A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2*THEORETICAL CHEMISTRY ACCOUNTS*

- Faegri, K; Visscher, L

Relativistic calculations on thallium hydride*THEORETICAL CHEMISTRY ACCOUNTS*

- Thaddeus, P; McCarthy, MC

Carbon chains and rings in the laboratory and in space*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Parthiban, S; de Oliveira, G; Martin, JML

Benchmark ab initio energy profiles for the gas-phase S(N)2 reactions Y-+CH3X -> CH3Y+X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods*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*

- Winkler, M; Sander, W

The structure of meta-benzyne revisited - A close look into sigma-bond formation*JOURNAL OF PHYSICAL CHEMISTRY A*

- Hwang, DY; Mebel, AM

Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study*JOURNAL OF PHYSICAL CHEMISTRY A*

- Peppe, S; Dua, S; Bowie, JH

Is the elusive trioxydehydroethene neutral (O2C-CO) detectable in the gas phase?*JOURNAL OF PHYSICAL CHEMISTRY A*

- Juselius, J; Straka, M; Sundholm, D

Magnetic-shielding calculations on Al-4(2-) and Analogues. A new family ofaromatic molecules?*JOURNAL OF PHYSICAL CHEMISTRY A*

- Byrd, EFC; Sherrill, CD; Head-Gordon, M

The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies*JOURNAL OF PHYSICAL CHEMISTRY A*

- Prall, M; Wittkopp, A; Schreiner, PR

Can fulvenes form from enediynes? A systematic high-level computational study on parent and benzannelated enediyne and enyne-allene cyclizations*JOURNAL OF PHYSICAL CHEMISTRY A*

- Borisov, YA; Arcia, EE; Mielke, SL; Garrett, BC; Dunning, TH

A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions*JOURNAL OF PHYSICAL CHEMISTRY A*

- Matsuzawa, NN; Ishitani, A; Dixon, DA; Uda, T

Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region*JOURNAL OF PHYSICAL CHEMISTRY A*

- Tobita, M; Bartlett, RJ

Structure and stability of N-6 isomers and their spectroscopic characteristics*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ngugen, TL; Mebel, AM; Kaiser, RI

A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ensing, B; Meijer, EJ; Blochl, PE; Baerends, EJ

Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water*JOURNAL OF PHYSICAL CHEMISTRY A*

- Valeev, EF; Allen, WD; East, ALL; Csaszar, AG; East, ALL

Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics*JOURNAL OF PHYSICAL CHEMISTRY A*

- Karpfen, A

Charge-transfer complexes between the amines (CH3)(n)NH3-n (n=0-3) and theClF molecule: An ab initio and density functional study on the intermolecular interaction*JOURNAL OF PHYSICAL CHEMISTRY A*

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

Theoretical study of the reaction of atomic hydrogen with acetonitrile*JOURNAL OF PHYSICAL CHEMISTRY A*

- Parusel, ABJ; Grimme, S

DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins,tetrazaporphyrins and metalloporphyrins*JOURNAL OF PORPHYRINS AND PHTHALOCYANINES*

- Stallcop, JR; Partridge, H; Levin, E

Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen - art. no. 042722*PHYSICAL REVIEW A*

- Merlitz, H; Gopakumar, G; Chaudhuri, RK; Das, BP; Mahapatra, US; Mukherjee, D

Core effects on ionization potentials in thallium - art. no. 022507*PHYSICAL REVIEW A*

- Pernpointner, M; Schwerdtfeger, P

Spin-orbit effects in electric field gradients of alkali metal atoms*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Seth, M; Dyall, KG; Shepard, R; Wagner, A

The calculation of f-f spectra of lanthanide and actinide ions by the MCDF-CI method*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Schulz, A; Hargittai, M

Structural variations and bonding in gold halides: A quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I)*CHEMISTRY-A EUROPEAN JOURNAL*

- Sohnel, T; Brown, R; Kloo, L; Schwerdtfeger, P

The stability of gold iodides in the gas phase and the solid state*CHEMISTRY-A EUROPEAN JOURNAL*

- Botshwina, P; Oswald, R

Linear triplet SiC3 and SiC5: Results of coupled cluster calculations*ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS*

- Johnson, WTG; Cramer, CJ

Substituent effects on benzyne electronic structures*JOURNAL OF PHYSICAL ORGANIC CHEMISTRY*

- Bishop, RF; Emary, C

Time evolution of the Rabi Hamiltonian from the unexcited vacuum*JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL*

- Li, JM; Chen, QZ; Guo, SH

Third-order approximation of 0(++) glueball mass and wavefunction of (2+1)-dimensional SU(3) lattice gauge theory*COMMUNICATIONS IN THEORETICAL PHYSICS*

- Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG

Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Watanabe, N; Kamata, Y; Yamauchi, K; Udagawa, Y

Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Ishikawa, Y; Vilkas, MJ

Relativistic quantum mechanics of many-electron systems*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Barysz, M; Sadlej, AJ

Two-component methods of relativistic quantum chemistry: from the Douglas-Kroll approximation to the exact two-component formalism*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Planelles, J; Peris, G

Externally corrected linear coupled cluster approach (ecLCCSD): application to excited states*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Kello, V; Sadlej, AJ

The change of picture of the Hellmann-Feynman force operator in approximate relativistic methods*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Jankowski, K; Meissner, L; Rubiniec, K

Dependence of state-universal coupled-cluster energies on the model-space-defining orbitals for states of varying quasidegeneracy*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Li, XZ

Benchmark study of potential energies and vibrational levels using the reduced multireference coupled cluster method. The HF molecule*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Spirko, V; Kraemer, WP

Inversion splittings of SiH3-. An ab initio study*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Surjan, PR; Kallay, M

On the convergence of the coupled-cluster sequence: the H-8 model*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Kowalski, K; Piecuch, P

Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Medved, M; Urban, M; Kello, V; Diercksen, GHF

Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O-2, CN, and NO*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Thakkar, AJ; Das, AK

Anisotropic polarizabilities and hyperpolarizabilities of second-period cations*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Nooijen, M; Lotrich, V

Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Wilson, S

On the use of many-body perturbation theory and quantumelectrodynamics in molecular electronic structure theory*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*

- 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*

- Milburn, RK; Bohme, DK; Hopkinson, AC

Thermochemical properties of molecules and cations of MgNnHm (n=1,2 and m=1-6): enthalpies of formation, proton affinities and ionization energies*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Boo, BH; Liu, Z; Lee, SY

Is HCCP linear, bent or cyclic? Structures and energies of its low-lying states*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Kruger, SE; Richter, J

Influence of quantum fluctuations on zero-temperature phase transitions between collinear and noncollinear states in frustrated spin systems - art. no. 024433*PHYSICAL REVIEW B*

- Engels, B; Hanrath, M; Lennartz, C

Individually selecting multi-reference CI and its application to biradicalic cyclizations*COMPUTERS & CHEMISTRY*

- Albrecht, M; Igarashi, J

Local-orbital based correlated ab initio band structure calculations in insulating solids*JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN*

- Brinkmann, NR; Rienstra-Kiracofe, JC; Schaefer, HF

Electron affinities of cyano-substituted ethylenes*MOLECULAR PHYSICS*

- Cremer, D

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

- Pachkov, M; Pino, T; Tulej, M; Maier, JP

Electronic transition of C3H- in the vicinity of the lowest photodetachment threshold*MOLECULAR PHYSICS*

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

Exact geometries from quantum chemical calculations*JOURNAL OF MOLECULAR STRUCTURE*

- Okabayashi, T; Yamazaki, E; Honda, T; Tanimoto, M

Millimeter- and submillimeter-wave spectra of CuF and AgF in the X-1 Sigma+ electronic ground states*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Botschwina, P; Puzzarini, C

CCSD(T) spectroscopic constants and an accurate equilibrium structure for HC4F*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Breidung, J; Thiel, W

Equilibrium structure and spectroscopic constants of difluorovinylidene: An ab initio study*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Saebo, S; Pulay, P

A low-scaling method for second order Moller-Plesset calculations*JOURNAL OF CHEMICAL PHYSICS*

- Smith, DM; Baric, D; Maksic, ZB

On the correlation energy features in planar heteroatomic molecular systems*JOURNAL OF CHEMICAL PHYSICS*

- 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*

- Klos, JA; Chalasinski, G; Szczsniak, MM; Werner, HJ

Ab initio calculations of adiabatic and diabatic potential energy surfacesof Cl(P-2)center dot HCl((1)Sigma(+)) van der Waals complex*JOURNAL OF CHEMICAL PHYSICS*

- Landau, A; Eliav, E; Ishikawa, Y; Kaldor, U

Benchmark calculations of electron affinities of the alkali atoms sodium to eka-francium (element 119)*JOURNAL OF CHEMICAL PHYSICS*

- Sinnokrot, MO; Sherrill, CD

Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules*JOURNAL OF CHEMICAL PHYSICS*

- Pak, C; Wesolowski, SS; Rienstra-Kiracofe, JC; Yamaguchi, Y; Schaefer, HF

What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?*JOURNAL OF CHEMICAL PHYSICS*

- Schafer-Bung, B; Engels, B; Taylor, TR; Neumark, DM; Botschwina, P; Peric, M

Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum*JOURNAL OF CHEMICAL PHYSICS*

- Ilias, M; Kello, V; Visscher, L; Schimmelpfennig, B

Inclusion of mean-field spin-orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties*JOURNAL OF CHEMICAL PHYSICS*

- Ayala, PY; Kudin, KN; Scuseria, GE

Atomic orbital Laplace-transformed second-order Moller-Plesset theory for periodic systems*JOURNAL OF CHEMICAL PHYSICS*

- Wilson, PJ; Bradley, TJ; Tozer, DJ

Hybrid exchange-correlation functional determined from thermochemical dataand ab initio potentials*JOURNAL OF CHEMICAL PHYSICS*

- Eloranta, J; Apkarian, VA

The triplet He-2(*) Rydberg states and their interaction potentials with ground state He atoms*JOURNAL OF CHEMICAL PHYSICS*

- Duan, CK; Reid, MF

Non-Hermitian perturbative effective operators: Connectivity and derivation of diagrammatic representation*JOURNAL OF CHEMICAL PHYSICS*

- Mazziotti, DA

Linear scaling and the 1,2-contracted Schrodinger equation*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*

- Maroulis, G; Xenides, D; Hohm, U; Loose, A

Dipole, dipole-quadrupole, and dipole-octopole polarizability of adamantane, C10H16, from refractive index measurements, depolarized collision-induced light scattering, conventional ab initio and density functional theory calculations*JOURNAL OF CHEMICAL PHYSICS*

- Peterson, KA; Flowers, BA; Francisco, JS

Accurate ab initio spectroscopic and thermodynamic properties of BBrx and HBBrx (x=0,+1,-1)*JOURNAL OF CHEMICAL PHYSICS*

- Bizzocchi, L; Esposti, CD

Pyrolysis of sulfur tetrafluoride over boron: Excited-state rotational spectra and equilibrium structure of fluorothioborine (FBS)*JOURNAL OF CHEMICAL PHYSICS*

- Partridge, H; Stallcop, JR; Levin, E

Potential energy curves and transport properties for the interaction of Hewith other ground-state atoms*JOURNAL OF CHEMICAL PHYSICS*

- Schwerdtfeger, P; Sohnel, T; Pernpointner, M; Laerdahl, JK; Wagner, FE

Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data*JOURNAL OF CHEMICAL PHYSICS*

- Tsuchiya, T; Abe, M; Nakajima, T; Hirao, K

Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas-Krollapproximation*JOURNAL OF CHEMICAL PHYSICS*

- Stanton, JF; Sattelmeyer, KW; Gauss, J; Allan, M; Skalicky, T; Bally, T

On the photoelectron spectrum of p-benzoquinone*JOURNAL OF CHEMICAL PHYSICS*

- Shu, J; Lin, JJ; Wang, CC; Lee, YT; Yang, XM; Nguyen, TL; Mebel, AM

O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond*JOURNAL OF CHEMICAL PHYSICS*

- Braida, B; Lauvergnat, D; Hiberty, PC

Symmetry-breaking and near-symmetry-breaking in three-electron-bonded radical cations*JOURNAL OF CHEMICAL PHYSICS*

- Komasa, J

Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer*JOURNAL OF CHEMICAL PHYSICS*

- Landau, A; Eliav, E; Ishikawa, Y; Kaldor, U

Electronic structure of eka-lead (element 114) compared with lead*JOURNAL OF CHEMICAL PHYSICS*

- Hoffman, GJ; Colletto, M

An ab initio study of some noble gas monohalides*JOURNAL OF CHEMICAL PHYSICS*

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Documento generato il 17/01/21 alle ore 23:39:30