Sfoglia per Rivista CHEMICAL PHYSICS LETTERS
Linear superposition of optimized non-orthogonal Slater determinants for singlet states
1993 Koch, Henrik; Dalgaard, Esper
MCTDH calculations on the rigid OH radical moving along a (10,0) carbon nanotube
2013 Skouteris, Dimitrios; Lagana, A.
METHYL ADDITION TO ACETYLENE AND ETHYLENE FROM A DENSITY-FUNCTIONAL APPROACH
1995 Barone, Vincenzo; Orlandini, L.
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions
2008 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Microsolvation of uracil anion radical in aqueous solution: a QM/MM study
2010 Brancato, Giuseppe; Rega, N; Barone, Vincenzo
Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
2009 Brancato, Giuseppe; N., Rega; Barone, Vincenzo
Non-Born-Oppenheimer MCTDH calculations on the confined H2+ molecular ion
2010 Skouteris, Dimitris; Gervasi, Osvaldo; Laganà, Antonio
NON-EMPIRICAL CALCULATIONS ON THE CONFORMATION AND HYPERFINE-STRUCTURE OF THE SILYL RADICAL - INFLUENCE OF VIBRATIONAL EFFECTS
1979 Barone, Vincenzo; Douady, J; Ellinger, Y.
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions
2006 N., Rega; Brancato, Giuseppe; Barone, Vincenzo
Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program
2015 Skouteris, Dimitrios; Barone, Vincenzo
Nonlinear optical response of charge-transfer excitons at donor-acceptor interfaces
1995 Agranovich, Vm; LA ROCCA, Giuseppe Carlo; Bassani, F.
On the dissociation of N6 into 3 N2 molecules,
2000 Gagliardi, L.; Evangelisti, S.; Barone, Vincenzo; Roos, B.
On the inherent divergence in the Møller-Plesset series. The neon atom - A test case
1996 Christiansen, Ove; Olsen, Jeppe; Jørgensen, Poul; Koch, Henrik; Malmqvist, Per-Åke
Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model
2015 Mancini, Giordano; Brancato, Giuseppe; Chandramouli, Balasubramanian; Barone, Vincenzo
Origin invariant calculation of optical rotation without recourse to London orbitals
2004 Pedersen, Thomas Bondo; Koch, Henrik; Boman, Linus; Sánchez De Merás, Alfredo M. J.
Performance of a new hybrid Hartree-Fock / Kohn-Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts
1999 Bienati, M.; Adamo, C.; Barone, Vincenzo
Performance of ab-initio and DFT PCM methods in calculating vibrational spectra in solution: formaldehyde in acetonitrile as a test case
2005 D., Begue; P., Carbonniere; Barone, Vincenzo; C., Pouchan
Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation
2004 P., Carbonniere; Barone, Vincenzo
Polarizabilities of small annulenes from Cholesky CC2 linear response theory
2004 Cuesta, I. García; Pedersen, T. Bondo; Koch, H.; Sánchez De Merás, A. M. J.
Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2
2018 Rosi, Marzio; Mancini, Luca; Skouteris, Dimitrios; Ceccarelli, Cecilia; Faginas Lago, Noelia; Podio, Linda; Codella, Claudio; Lefloch, Bertrand; Balucani, Nadia
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