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Eu@C<sub>72</sub>: Computed Comparable Populations of Two Non-IPR Isomers.
- Published in:
- Molecules, 2017, v. 22, n. 7, p. 1053, doi. 10.3390/molecules22071053
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- Article
Stability Computations for Isomers of La@C<sub>n</sub> (n = 72, 74, 76).
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- Molecules, 2012, v. 17, n. 11, p. 13146, doi. 10.3390/molecules171113146
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- Article
A theoretical study of zinc(II) interactions with amino acid models and peptide fragments.
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- Journal of Biological Inorganic Chemistry (JBIC), 2008, v. 13, n. 1, p. 133, doi. 10.1007/s00775-007-0306-y
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- Article
Statistical Contact Model for Confined Molecules.
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- Journal of Statistical Physics, 2016, v. 164, n. 4, p. 1000, doi. 10.1007/s10955-016-1569-x
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- Article
Photochemical syn- anti Isomerization Reaction in N<sup>4</sup>-Hydroxycytosine. An Experimental Matrix Isolation and Theoretical Study.
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- Photochemistry & Photobiology, 2001, v. 74, n. 2, p. 253, doi. 10.1562/0031-8655(2001)0740253PSAIRI2.0.CO2
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- Article
Photoreactions of Sc<sub>3</sub>N@C<sub>80</sub> with Disilirane, Silirane, and Digermirane: A Photochemical Method to Separate I<sub>h</sub> and D<sub>5</sub>h Isomers.
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- Photochem, 2022, v. 2, n. 1, p. 122, doi. 10.3390/photochem2010010
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- Article
Electronic perturbation effects in the presence of electric field for π‐conjugated systems: An electron‐correlation study.
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 16, p. 1, doi. 10.1002/qua.26260
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- Article
Stability calculations for Eu@C<sub>74</sub> isomers.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 729, doi. 10.1002/qua.24061
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- Article
Computed stabilities in metallofullerene series: Al@C.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2712, doi. 10.1002/qua.22808
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- Article
Computations on three isomers of La@C<sub>74</sub>.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2636, doi. 10.1002/qua.21648
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- Article
Accurate Born–Oppenheimer calculations of the low-lying c<sup>3</sup>Σ<STACK><sub>g</sub><sup>+</sup></STACK> and a<sup>3</sup>Σ<STACK><sub>u</sub><sup>+</sup></STACK> excited states of helium dimer.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2291, doi. 10.1002/qua.21757
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- Article
Non–Born–Oppenheimer calculations of the ground state of H<sub>3</sub>.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 14, p. 2679, doi. 10.1002/qua.21412
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- Article
Computed structures and relative stabilities of Be@C<sub>74</sub>.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2494, doi. 10.1002/qua.21344
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- Article
The water mediated ring closing in the formose reaction.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 10, p. 2024, doi. 10.1002/qua.21318
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- Article
Electron affinities, gas phase acidities, and potential energy curves: Benzene.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1115, doi. 10.1002/qua.21237
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- Article
Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom.
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- Journal of Computational Chemistry, 1993, v. 14, n. 5, p. 566, doi. 10.1002/jcc.540140509
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Multicenter and multiparticle integrals for explicitly correlated cartesian gaussian-type functions.
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- Journal of Computational Chemistry, 1992, v. 13, n. 5, p. 602, doi. 10.1002/jcc.540130510
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- Article
Coupled cluster method with first-order correlation orbitals versus multireference configuration interaction method. Accurate calculations for HF, H<sub>2</sub>O, and NH<sub>3</sub>.
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- Journal of Computational Chemistry, 1989, v. 10, n. 7, p. 928, doi. 10.1002/jcc.540100710
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- Article
Evaluation of the reduction of imidazophenazine dye derivatives under fast-atom-bombardment mass-spectrometric conditions.
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- Journal of Mass Spectrometry, 2006, v. 41, n. 1, p. 113, doi. 10.1002/jms.974
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- Article
Computing Narrow Nanotubes and Their Derivatives.
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- International Journal of Nanoscience, 2002, v. 1, n. 3/4, p. 303, doi. 10.1142/S0219581X0200019X
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- Article
A comparative analysis of pair equations for the H.
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- International Journal of Quantum Chemistry, 1978, v. 13, n. 3, p. 265, doi. 10.1002/qua.560130302
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- Article
Calculated relative yields for ScS@C and YS@C.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 549, doi. 10.1007/s00214-011-1051-4
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- Article
Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 95, doi. 10.1007/s00214-009-0586-0
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- Article
Computing relative stabilities of metallofullerenes by Gibbs energy treatments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 2, p. 315, doi. 10.1007/s00214-006-0150-0
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- Article
Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H<sub>2</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 427, doi. 10.1007/s00214-006-0094-4
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- Article
Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N<sub>2</sub>).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 358, doi. 10.1007/s00214-003-0510-y
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- Article
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.
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- Journal of Computational Chemistry, 2000, v. 21, n. 4, p. 257, doi. 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F
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A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces.
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- Journal of Computational Chemistry, 1999, v. 20, n. 13, p. 1422, doi. 10.1002/(SICI)1096-987X(199910)20:13<1422::AID-JCC9>3.0.CO;2-B
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- Article
Explicitly correlated Gaussian functions with r.
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- Journal of Computational Chemistry, 1994, v. 15, n. 8, p. 893, doi. 10.1002/jcc.540150810
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Newton-Raphson optimization of the explicitly correlated Gaussian functions for calculations of the ground state of the helium atom.
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- Journal of Computational Chemistry, 1994, v. 15, n. 1, p. 54, doi. 10.1002/jcc.540150107
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- Article
Dissociation of the fluorine molecule: CASCCSD method and other many-particle models.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 14, p. 2875, doi. 10.1002/qua.21113
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- Article
Excited electronic states and relative stabilities of C80 isomers.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2222, doi. 10.1002/qua.20912
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- Article
Computed structure and energetics of La@C<sub>60</sub>.
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- International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 272, doi. 10.1002/qua.20514
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- Article
Electronic excited states and stabilities of fullerenes: Isomers of C78 and Mg@C72This article is dedicated to the 100th anniversary of the birthday of Hans G. A. Hellmann.
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- International Journal of Quantum Chemistry, 2004, v. 100, n. 4, p. 610, doi. 10.1002/qua.10818
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Computations of the catalytic effects in the stone–wales fullerene isomerizations: N and CN agents.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 634, doi. 10.1002/qua.20030
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- Article
Normal mode analysis of the vibrational spectrum of tropolone-A molecule with seven-membered ring.
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- International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1163, doi. 10.1002/qua.10327
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- Article
Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians.
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- International Journal of Quantum Chemistry, 2001, v. 82, n. 4, p. 151, doi. 10.1002/qua.1034
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- Article
C
- Published in:
- International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 529, doi. 10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1
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- Article
La 2 C 2 @ D 5 (450)-C 100 : Calculated High Energy Gain in Encapsulation.
- Published in:
- Inorganics, 2024, v. 12, n. 7, p. 196, doi. 10.3390/inorganics12070196
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- Article
A Computational Characterization of CH 4 @C 60.
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- Inorganics, 2024, v. 12, n. 3, p. 64, doi. 10.3390/inorganics12030064
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- Article
Pr@C 82 Metallofullerene: Calculated Isomeric Populations.
- Published in:
- Inorganics, 2023, v. 11, n. 7, p. 313, doi. 10.3390/inorganics11070313
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- Article
H 2 O·HF@C 70 : Encapsulation Energetics and Thermodynamics.
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- Inorganics, 2023, v. 11, n. 3, p. 123, doi. 10.3390/inorganics11030123
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- Article
Matrix elements for Ĵ<sup>2</sup> and Ĵ<sub> z</sub> operators over explicitly correlated Cartesian Gaussian functions.
- Published in:
- International Journal of Quantum Chemistry, 1995, v. 55, n. 5, p. 367, doi. 10.1002/qua.560550502
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- Article
Effctive nonadiabatic calculations on the ground state of the HD.
- Published in:
- International Journal of Quantum Chemistry, 1995, v. 55, n. 3, p. 245, doi. 10.1002/qua.560550305
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- Article
Newton-Raphson optimization of the explicitly correlated Gaussian functions for the ground state of the beryllium atom.
- Published in:
- International Journal of Quantum Chemistry, 1995, v. 54, n. 5, p. 281, doi. 10.1002/qua.560540503
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- Publication type:
- Article
Optimized second-order correlation orbital manifold for single excitations in the coupled-cluster method.
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- International Journal of Quantum Chemistry, 1991, v. 40, p. 71, doi. 10.1002/qua.560400810
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- Article
Numerical hartree-fock characterization of metastable states of the He.
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- International Journal of Quantum Chemistry, 1988, v. 34, p. 225, doi. 10.1002/qua.560340826
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- Article
Study of the conformation of the dilithioacetylene molecule.
- Published in:
- International Journal of Quantum Chemistry, 1987, v. 32, p. 613, doi. 10.1002/qua.560320762
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- Article
MBPT and coupled cluster calculation on the neon atom with numerical orbitals.
- Published in:
- International Journal of Quantum Chemistry, 1987, v. 31, n. 1, p. 173, doi. 10.1002/qua.560310117
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- Article
Extended-Koopmans - theorem approach to ab initio calculations upon the ground state and first excited state of the LiH anion.
- Published in:
- International Journal of Quantum Chemistry, 1986, v. 30, n. 5, p. 617, doi. 10.1002/qua.560300505
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- Article