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- 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*

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

Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches*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 - Del Bene, JE; Perera, SA; Bartlett, RJ

What parameters determine N-N and O-O coupling constants ((2h)Jx-x) acrossX-H+-X hydrogen bonds?*JOURNAL OF PHYSICAL CHEMISTRY A*

- Toh, JSS; Jordan, MJT; Husowitz, BC; Del Bene, JE

Can proton-shared or ion-pair N-H-N hydrogen bonds be produced in uncharged complexes? A systematic ab initio study of the structures and selected NMR and IR properties of complexes with N-H-N hydrogen bonds*JOURNAL OF PHYSICAL CHEMISTRY A*

- Goebel, JR; Ault, BS; Del Bene, JE

Matrix isolation and ab initio study of 1 : 1 hydrogen-bonded complexes ofH2O2 with NH3 and N(CH3)(3)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Chapman, K; Crittenden, D; Bevitt, J; Jordan, MJT; Del Bene, JE

Relating environmental effects and structures, IR, and NMR properties of hydrogen-bonded complexes: ClH : pyridine*JOURNAL OF PHYSICAL CHEMISTRY A*

- Bevitt, J; Chapman, K; Crittenden, D; Jordan, MJT; Del Bene, JE

An ab initio study of anharmonicity and field effects in hydrogen-bonded complexes of the deuterated analogues of HCl and HBr with NH3 and N(CH3)(3)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Safronova, MS; Johnson, WR

Third-order isotope-shift constants for alkali-metal atoms and ions - art.no. 052501*PHYSICAL REVIEW A*

- Del Bene, JE; Perera, SA; Bartlett, RJ

N-15,N-15 spin-spin coupling constants across N-H-N and N-H+-N hydrogen bonds: can coupling constants provide reliable estimates of N-N distances in biomolecules?*MAGNETIC RESONANCE IN CHEMISTRY*

- Del Bene, JE; Jordan, MJT

What a difference a decade makes: progress in ab initio studies of the hydrogen bond*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Dykstra, CE

Intermolecular electrical response*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Ishikawa, Y; Vilkas, MJ

Relativistic quantum mechanics of many-electron systems*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*

- Thakkar, AJ; Das, AK

Anisotropic polarizabilities and hyperpolarizabilities of second-period cations*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*

- Guenzburger, D; Ellis, DE; Gomez, JA

Relativistic one-electron approach to the effect of pressure on the magnetism of EuCo2P2 - art. no. 214418*PHYSICAL REVIEW B*

- Wilson, S; Moncrieff, D

On 'infinite basis set limits' in molecular electronic structure calculations*COMPUTERS & CHEMISTRY*

- Kobus, J; Moncrieff, D; Wilson, S

Visualization of deficiencies in approximate molecular wave functions: thelocal orbital energy function for the matrix Hartree-Fock model*MOLECULAR PHYSICS*

- Becker, TM; Bauer, JAK; Del Bene, JE; Orchin, M

A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations*JOURNAL OF ORGANOMETALLIC CHEMISTRY*

- Noga, J; Valiron, P; Klopper, W

The accuracy of atomization energies from explicitly correlated coupled-cluster calculations*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*

- 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*

- Meissner, L; Bartlett, RJ

A new approach to the problem of noniterative corrections within the coupled-cluster framework*JOURNAL OF CHEMICAL PHYSICS*

- Shamasundar, KR; Pal, S

Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory*JOURNAL OF CHEMICAL PHYSICS*

- Tobita, M; Hirata, S; Bartlett, RJ

A crystalline orbital study of polydiacetylenes*JOURNAL OF CHEMICAL PHYSICS*

- Schutz, M; Werner, HJ

Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)*JOURNAL OF CHEMICAL PHYSICS*

- Kucharski, SA; Kolaski, M; Bartlett, RJ

Toward the limits of predictive electronic structure theory: Connected quadruple excitations for large basis set calculations*JOURNAL OF CHEMICAL PHYSICS*

- Cohen, RD; Sherrill, CD

The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules*JOURNAL OF CHEMICAL PHYSICS*

- Poulsen, TD; Mikkelsen, KV; Fripiat, JG; Jacquemin, D; Champagne, B

MP2 correlation effects upon the electronic and vibrational properties of polyyne*JOURNAL OF CHEMICAL PHYSICS*

- Jordan, MJT; Toh, JSS; Del Bene, JE

Vibrational averaging of NMR properties for an N-H-N hydrogen bond*CHEMICAL PHYSICS LETTERS*

- Gauss, J; Stanton, JF

Analytic first and second derivatives for the CCSDT-n (n=1-3) models: a first step towards the efficient calculation of CCSDT properties*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- He, Y; Cremer, D

Analysis of fourth-order Moller-Plesset limit energies: the importance of three-electron correlation effects*THEORETICAL CHEMISTRY ACCOUNTS*

- Reinhardt, P

Dressed coupled-electron-pair-approximation methods for periodic systems*THEORETICAL CHEMISTRY ACCOUNTS*

- Homeier, HHH; Neef, MD

Performance of the effective-characteristic-polynomial pi 2 method for diatomic molecules: Basis-set dependencies and vibrational levels*INTERNET JOURNAL OF CHEMISTRY*

- Rienstra-Kiracofe, JC; Allen, WD; Schaefer, HF

The C2H5+O-2 reaction mechanism: High-level ab initio characterizations*JOURNAL OF PHYSICAL CHEMISTRY A*

- Del Bene, JE; Perera, SA; Bartlett, RJ; Alkorta, I; Elguero, J

(4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data*JOURNAL OF PHYSICAL CHEMISTRY A*

- Pappova, A; Cernusak, I; Urban, M; Liebman, JF

MBPT and DFT study of hydrogen cyanide borane(1) oligomers and dehydrogenated analogues*JOURNAL OF PHYSICAL CHEMISTRY A*

- He, Z; Martin, CH; Birge, R; Freed, KF

Theoretical studies on excited states of a phenolate anion in the environment of photoactive yellow protein*JOURNAL OF PHYSICAL CHEMISTRY A*

- Crawford, TD; Schaefer, HF

An introduction to coupled cluster theory for computational chemists*REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14*

- Dzuba, VA; Flambaum, VV; Harabati, C

Calculation of positron binding to silver and gold atoms - art. no. 042504*PHYSICAL REVIEW A*

- Meissner, L; Malinowski, P

Intermediate Hamiltonian formulation of the valence-universal coupled-cluster method for atoms - art. no. 062510*PHYSICAL REVIEW A*

- Kowalski, K; Piecuch, P

Complete set of solutions of multireference coupled-cluster equations: Thestate-universal formalism - art. no. 052506*PHYSICAL REVIEW A*

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

Combined experimental and theoretical treatment of the dipole polarizability of P-4 clusters - art. no. 053202*PHYSICAL REVIEW A*

- Chaudhuri, RK; Panda, PK; Merlitz, H; Das, BP; Mahapatra, US; Mukherjee, D

Ionization potentials of beryllium-like ions from the relativistic coupled-cluster-based linear response theory*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Chattopadhyay, S; Mahapatra, US; Mukherjee, D

A linear response theory for excited state energies for systems with a strongly correlated ground state*INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY*

- Zheng, NW; Zhou, T; Yang, RY; Wang, T; Ma, DX

Analysis of the bound odd-parity spectrum of krypton by weakest bound electron potential model theory*CHEMICAL PHYSICS*

- Bernholdt, DE

Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method*PARALLEL COMPUTING*

- Kudin, KN; Scuseria, GE

Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method*PHYSICAL REVIEW B*

- Maroulis, G; Makris, C; Xenides, D; Karamanis, P

Electric dipole and quadrupole moment and dipole polarizability of CS, SiOand SiS*MOLECULAR PHYSICS*

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

What correlation effects are covered by density functional theory?*MOLECULAR PHYSICS*

- Martensson-Pendrill, AM

Charge radii in francium isotopes*MOLECULAR PHYSICS*

- Szczepaniak, K; Chabrier, P; Person, WB; Del Bene, JE

Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations*JOURNAL OF MOLECULAR STRUCTURE*

- Abreu, EP; Castro, MA; Costa, MF; Canuto, S

Calculated infrared, Raman, and Rayleigh properties of the CO2 molecule*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Meissner, H; Paldus, J

Direct iterative solution of the generalized Bloch equation. III. Application to H-2-cluster models*JOURNAL OF CHEMICAL PHYSICS*

- Maroulis, G

Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules*JOURNAL OF CHEMICAL PHYSICS*

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

Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium*JOURNAL OF CHEMICAL PHYSICS*

- Kowalski, K; Piecuch, P

The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach*JOURNAL OF CHEMICAL PHYSICS*

- Ivanov, VV; Adamowicz, L

New scheme for solving the amplitude equations in the state-specific coupled cluster theory with complete active space reference for ground and excited states*JOURNAL OF CHEMICAL PHYSICS*

- Kowalski, K; Piecuch, P

Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N-2 triple bond*JOURNAL OF CHEMICAL PHYSICS*

- Kowalski, K; Piecuch, P

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches*JOURNAL OF CHEMICAL PHYSICS*

- Adamowicz, L; Malrieu, JP; Ivanov, VV

New approach to the state-specific multireference coupled-cluster formalism*JOURNAL OF CHEMICAL PHYSICS*

- Lim, SL; Tan, KL; Kang, ET; Chin, WS

A comparative ab initio and DFT study of neutral aniline oligomers*JOURNAL OF CHEMICAL PHYSICS*

- Olsen, J; Jorgensen, P; Helgaker, T; Christiansen, O

Divergence in Moller-Plesset theory: A simple explanation based on a two-state model*JOURNAL OF CHEMICAL PHYSICS*

- Ivanov, VV; Adamowicz, L

CASCCD: Coupled-cluster method with double excitations and the CAS reference*JOURNAL OF CHEMICAL PHYSICS*

- Chaudhuri, RK; Majumder, S; Freed, KF

Determination of conformational energy differences of propynlidyne isomersusing the effective valence shell Hamiltonian method*JOURNAL OF CHEMICAL PHYSICS*

- Chattopadhyay, S; Mahapatra, US; Mukherjee, D

Development of a linear response theory based on a state-specific multireference coupled cluster formalism*JOURNAL OF CHEMICAL PHYSICS*

- King, RA; Allen, WD; Schaefer, HF

On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde*JOURNAL OF CHEMICAL PHYSICS*

- Kowalski, K; Piecuch, P

Complete set of solutions of the generalized Bloch equation*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Jacquemin, D; Champagne, B

Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Forner, W

Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Li, SH; Ma, J; Jiang, YS

Pair-correlated configuration interaction method and its approximate version for solving the electron correlation problem in molecules*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Van Voorhis, T; Head-Gordon, M

The quadratic coupled cluster doubles model*CHEMICAL PHYSICS LETTERS*

- Hirata, S; Bartlett, RJ

High-order coupled-cluster calculations through connected octuple excitations*CHEMICAL PHYSICS LETTERS*

- Vilkas, MJ; Ishikawa, Y; Hirao, K

Ionization energies and fine structure splittings of highly correlated systems: Zn, zinc-like ions and copper-like ions*CHEMICAL PHYSICS LETTERS*

- Musial, M; Kucharski, SA; Bartlett, RJ

T-5 operator in coupled cluster calculations*CHEMICAL PHYSICS LETTERS*

- Jordan, MJT; Del Bene, JE

Unraveling environmental effects on hydrogen-bonded complexes: Matrix effects on the structures and proton-stretching frequencies of hydrogen-halide complexes with ammonia and trimethylamine*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Hopper, H; Lococo, M; Dolgounitcheva, O; Zakrzewski, VG; Ortiz, JV

Double-Rydberg anions: Predictions on NH(3)AH(n)(-) and OH(2)AH(n)(-) structures*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Del Bene, JE; Bartlett, RJ

N-N spin-spin coupling constants [(2h)J(N-15-N-15)] across N-H center dot center dot center dot N hydrogen bonds in neutral complexes: To what extentdoes the bonding at the nitrogens influence (2h)J(N-N)?*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Del Bene, JE; Jordan, MJT

Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes:Do they tell us the same thing?*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Del Bene, JE; Perera, SA; Bartlett, RJ

Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?*JOURNAL OF THE AMERICAN CHEMICAL SOCIETY*

- Del Bene, JE; Perera, SA; Bartlett, RJ

Hydrogen bond types, binding energies, and H-1 NMR chemical shifts*JOURNAL OF PHYSICAL CHEMISTRY A*

- Maroulis, G; Makris, C; Hohm, U; Wachsmuth, U

Determination of the complete polarizability tensor of 1,3-butadiene by combination of refractive index and light scattering measurements and accurate quantum chemical ab initio calculations*JOURNAL OF PHYSICAL CHEMISTRY A*

- Dzuba, VA; Flambaum, VV; Gribakin, GF; Harabati, C

Calculation of the positron bound state with the copper atom*PHYSICAL REVIEW A*

- Chaudhuri, RK; Panda, PK; Das, BP

Hybrid approach to relativistic Gaussian basis functions: Theory and applications*PHYSICAL REVIEW A*

- 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*

- Costa, MF; Fonseca, TL; Amaral, OAV; Castro, MA

Calculations of the polarizability and hyperpolarizability of the NaH molecule including vibrational corrections*PHYSICS LETTERS A*

- Ladik, JJ

Polymers as solids: a quantum mechanical treatment*PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS*

- Sun, JQ; Bartlett, RJ

Modern correlation theories for extended, periodic systems*CORRELATION AND LOCALIZATION*

- Czuchaj, E; Stoll, H

Calculation of ground- and excited-state potential energy curves for the Cd-rare gas complexes*CHEMICAL PHYSICS*

- Antoniotti, P; Tonachini, G

Mechanism of the germyl Wright-West anionic migration. Ab initio theoretical study of counterion effects and comparison with the analogous silyl and methyl (Wittig) rearrangements*ORGANOMETALLICS*

- Salazar, MC; Paz, JL; Hernandez, AJ

Ab initio basis set study of the CO center dot center dot center dot He van der Waals interaction*JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM*

- Serrano, A; Canuto, S; Castro, MA

Calculated Raman and Rayleigh properties of the CaC molecule*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Perpete, EA; Champagne, B

Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations*THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE*

- Champagne, B; Mosley, DH; Fripiat, JG; Andre, JM

Towards the calculations of polarizabilities of stereoregular polymers*ADVANCES IN QUANTUM CHEMISTRY, VOL 35*

- Piecuch, P; Bartlett, RJ

EOMXCC: A new coupled-cluster method for electronic excited states*ADVANCES IN QUANTUM CHEMISTRY, VOL 34*

- Paldus, J; Li, XZ

Critical assessment of coupled cluster method in quantum chemistry*ADVANCES IN CHEMICAL PHYSICS*

- Kozlov, MG; Porsev, SG

Effective Hamiltonian for valence electrons of an atom*OPTICS AND SPECTROSCOPY*

- Carra, C; Fiussello, F; Tonachini, G

Nature of methyl and silyl mesolytic dissociations in substituted cyclopropenyl radical cations and anions. A CAS-MCSCF and CCSD(T) theoretical study*JOURNAL OF ORGANIC CHEMISTRY*

- Ajitha, D; Pal, S

Z-vector formalism for the Fock space multireference coupled cluster method: Elimination of the response of the highest valence sector amplitudes*JOURNAL OF CHEMICAL PHYSICS*

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Documento generato il 16/01/21 alle ore 04:04:50