List references from the University of Geneva Physical Chemistry reference database

Self-consistency in frozen-density embedding theory based calculations
F. Aquilante and
Journal of Chemical Physics, 135 (8) (2011), p84120
Keywords: density functional theory • HF calculations • hydrogen bonds • SCF calculations • variational techniques
DOI:10.1063/1.3624888 | unige:16946 | Abstract | Article HTML | Article PDF

Ground and Excited State Double Hydrogen Transfer in Symmetric and Asymmetric Potentials: Comparison of 2,7,12,17-Tetra-n-propylporphycene with 9-Acetoxy-2,7,12,17-tetra-n-propylporphycene
P. Fita, P. Garbacz, M. Nejbauer, C. Radzewicz and J. Waluk
Chemistry - A European Journal, 17 (13) (2011), p3672-3678
Keywords: density functional theory • hydrogen transfer • porphycenes • tautomerism • time-resolved anisotropy
DOI:10.1002/chem.201002931 | unige:14939 | Abstract | Article PDF

Orbital-Free Embedding Effective Potential in Analytically Solvable Cases
A. Savin and
in "Progress in Theoretical Chemistry and Physics" Advances in the Theory of Atomic and Molecular Systems, P. Piecuch, J. Maruani, G. Delgado-Barrio and S. Wilson, Springer, 19 (2010), p311-326
Keywords: embedding potential • density functional theory • kinetic energy functional • orbital-free embedding
DOI:10.1007/978-90-481-2596-8 | unige:14990

Orbital-free embedding effective potential in analytically solvable cases
A. Savin and
Progress in Theoretical Chemistry and Physics, 19 (V) (2009), p311-326
Keywords: embedding potential • density functional theory • kinetic energy functional • orbital-free embedding
DOI:10.1007/978-90-481-2596-8_15 | unige:14990 | Abstract | Article PDF


Spin-transition in nearly cubic site in [Fe^II(L)₃][PF₆]₂ V. Mishra, R. Mukherjee, J. Linares, E. Codjovi, F. Varret and Hyperfine Interactions, 188 (1-3) (2009), p71-78 Keywords: spin-transition • ⁵⁷Fe Mössbauer spectroscopy • iron(II) complex • ligand-field • density functional theory DOI:10.1007/s10751-008-9891-6 \| unige:3560 \| Abstract \| Article PDF

What governs nitrogen configuration in substituted aminophosphines?
M.D. Wodrich, A. Vargas, , G. Merino and C. Corminboeuf
Journal of Physical Organic Chemistry, 22 (2) (2008), p101-109
Keywords: stereoelectronic effects • electron delocalization • hyperconjugation • density functional theory
DOI:10.1002/poc.1431 | unige:3181 | Abstract | Article PDF


				Effect of the f-Orbital Delocalization on the Ligand-Field Splitting Energies in Lanthanide-Containing Elpasolites M. Zbiri, C.A. Daul and Journal of Chemical Theory and Computation, 2 (2006), p1106-1111 Keywords: ligand-field theory • lanthanide • optical centre • embedding • density functional theory • elpasolite DOI:10.1021/ct060035a \| unige:3644 \| Abstract \| Article HTML \| Article PDF

One-electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems

in " Computational Chemistry: Reviews of Current Trends" World Scientific, 10 (2006), p1-82
Keywords: multi-level • computer simulations • density functional theory • embedding • condensed matter
unige:4036


How useful are vibrational frequencies of isotopomeric O₂ fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model C.R. Kinsinger, B.F. Gherman, L. Gagliardi and C.J. Cramer Journal of Biological Inorganic Chemistry, 10 (7) (2005), p778-789 Keywords: copper superoxide • copper peroxide • Raman spectroscopy • galactose oxidase • density functional theory DOI:10.1007/s00775-005-0026-0 \| unige:3651 \| Abstract \| Article HTML \| Article PDF

The merits of the frozen-density embedding scheme to model solvatochromic shifts.
J. Neugebauer, M.J. Louwerse, E.J. Baerends and
Journal of Chemical Physics, 122 (9) (2005), p94115
Keywords: density functional theory • excited states • molecular electronic states • solvent effects • charge exchange • electron correlations • organic compounds • molecular dynamics method
DOI:10.1063/1.1858411 | unige:3279 | Abstract | Article HTML | Article PDF

Theoretical Study of Neutral and Cationic Complexes Involving Phenol
F. Tran and
International Journal of Quantum Chemistry, 101 (6) (2005), p854-859
Keywords: density functional theory • subsystems • van der Waals complexes • hydrogen-bonded complexes • phenol
DOI:10.1002/qua.20346 | unige:3281 | Abstract | Article HTML | Article PDF

Quantum Chemistry "Without Orbitals" - An Old Idea and Recent Developments

Chimia, 58 (5) (2004), p311-315
Keywords: density functional theory • kinetic energy functional • orbital-free embedding • orbitals
DOI:10.2533/000942904777677885 | unige:3712 | Abstract | Article PDF

Density Functional Study of a Helical Organic Cation
D. Bas, , and
Chimia, 57 (4) (2003), p173-174
Keywords: basis set • computational chemistry • density functional theory • exchange-correlation functional • helical cation
DOI:10.2533/000942903777679460 | unige:3240 | Abstract | Article PDF

Approximation to the classical Coulomb energy for atoms
F. Tran
Physics Letters A, 310 (2-3) (2003), p177-181
Keywords: density functional theory • classical Coulomb energy • scaling relations
DOI:10.1016/S0375-9601(03)00344-X | unige:3329 | Abstract | Article HTML | Article PDF

Development of Novel Computational Strategies to Match the Challenges of Supramolecular Chemistry, Biochemistry, and Materials Science

Chimia, 56 (12) (2002), p707-711
Keywords: density functional theory • embedding • non-covalent interactions • physisorption • solvatation
DOI:10.2533/000942902777679876 | unige:3226 | Abstract

Link between the Kinetic- and Exchange-Energy Functionals in the Generalized Gradient Approximation
F. Tran and
International Journal of Quantum Chemistry, 89 (5) (2002), p441-446
Keywords: density functional theory • exchange-energy functional • kinetic-energy functional • orbital-free theories
DOI:10.1002/qua.10306 | unige:3232 | Abstract | Article HTML | Article PDF

Constraining the Electron Densities in DFT Method as an Effective Way for Ab Initio Studies of Metal-Catalyzed reactions
G. Hong, M. Strajbl, and A. Warshel
Journal of Computational Chemistry, 21 (16) (2000), p1554-1561
Keywords: frozen density functional theory (FDFT) • metalloenzyme catalyzed reaction • hybrid quantum mechanical/molecular mechanics (QM/MM) approaches • ab initio free energies
DOI:10.1002/1096-987X(200012)21:16<1554::AID-JCC12>3.0.CO;2-I | unige:3208 | Abstract | Article HTML | Article PDF

Progresses towards the advanced computational chemistry of increasingly complex systems

Chimia, 54 (1-2) (2000), p51-51
Keywords: computational chemistry • COST • density functional theory
unige:3345 | Abstract | Article PDF

Theoretical investigation of the adsorption of methanol on the (110) surface of γ-alumina
D.A. De Vito, F. Gilardoni, L. Kiwi-Minsker, , S. Porchet, A. Renken and
Journal of Molecular Structure: THEOCHEM, 469 (1-3) (1999), p7-14
Keywords: density functional theory • cluster calculations • ab initio calculations • chemisorption • IR frequency shifts
DOI:10.1016/S0166-1280(98)00511-9 | unige:2742 | Abstract | Article HTML | Article PDF

Study of the physisorption of CO on the MgO(110) surface using the approach of Kohn-Sham equations with constrained electron density
, N. Vulliermet and
Journal of Molecular Structure: THEOCHEM, 458 (1-2) (1999), p151-160
Keywords: physisorption • density functional theory • kinetic energy functional
DOI:10.1016/S0166-1280(98)00358-3 | unige:2744 | Abstract | Article HTML | Article PDF

Numerical evalutation of the internal orbitally resolved chemical hardness tensor : second order chemical reactivity through thermal density functional theory
M.G. Grigorov, , N. Vulliermet, H. Chermette and J.M.J. Tronchet
Journal of chemical physics, 108 (21) (1998), p8790-8798
Keywords: water • organometallic compounds • chemical reactions • density functional theory • chemical potential • tensors
DOI:10.1063/1.476325 | unige:2760 | Abstract | Article PDF | Article PS (gzipped)

A density functional especially designed for hydrogen-only systems
H. Chermette, H. Razafinjanahary and L. Carrion
Journal of chemical physics, 107 (24) (1997), p10643-10651
Keywords: hydrogen neutral atoms • hydrogen neutral molecules • dissociation energies • ab initio calculations • density functional theory • atom-molecule reactions • positive ions
DOI:10.1063/1.474180 | unige:2783 | Abstract | Article PDF | Article PS (gzipped)

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