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Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

The journal of physical chemistry letters, 2018-02, Vol.9 (3), p.521-526

2018

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Interactions of the intact FsrC membrane histidine kinase with the tricyclic peptide inhibitor siamycin I revealed through synchrotron radiation circular dichroism

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (2), p.444-447

2013

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Membrane mediated regulation in free peptides of HIV-1 gp41: minimal modulation of the hemifusion phase

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (3), p.1277-1285

2012

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Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (2), p.647-659

2006

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Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons

The Journal of chemical physics, 2007-07, Vol.127 (1), p.014107-014107

2007

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Interplay of intra- and intermolecular H-bonds for the addition of a water molecule to the neutral and N-protonated forms of noradrenaline

International journal of quantum chemistry, 2002, Vol.90 (2), p.641-656

2002

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Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin

Journal of chemical theory and computation, 2005-09, Vol.1 (5), p.801-816

2005

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B3LYP/6-31G conformational landscape -in vacuo of some pterocarpan stereoisomers with biological activity

Physical chemistry chemical physics : PCCP, 2004-05, Vol.6 (10), p.2849-2857

2004

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Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules

International journal of quantum chemistry, 2004-05, Vol.99 (3), p.161-178

2004

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5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation

International journal of quantum chemistry, 2002, Vol.88 (1), p.133-146

2002

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XAS characterization and CO oxidation on δ-alumina supported La, Mn, Co and Fe oxides

Physical chemistry chemical physics : PCCP, 2004, Vol.6 (6), p.1350-1358

2004

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LaAl1-XMnXO3 perovskite-type oxide solid solutions: structural, magnetic and electronic properties

Physical chemistry chemical physics : PCCP, 2003-03, Vol.5 (7), p.1467-1473

2003

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Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution

INT J QUANTUM CHEM, 2001, Vol.83 (3-4), p.128-142

2001

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LaAl1–xCrxO3 perovskite-type solid solutions: Structural, electronic, magnetic properties and catalytic activity towards CO oxidation

Physical chemistry chemical physics : PCCP, 2002-06, Vol.4 (13), p.3085-3090

2002

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Continuum solvent effects on various isomers of bilirubin

Physical chemistry chemical physics : PCCP, 2000-11, Vol.2 (21), p.4884-4890

2000

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Ab Initio Investigation of the Methylimidazole−Indole Complexes as Models of the Histidine−Tryptophan Pair

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-07, Vol.102 (30), p.6152-6160

1998

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The effect of intramolecular H-bonds on the aqueous solution continuum description of the N-protonated form of dopamine

Chemical physics, 1996-04, Vol.204 (2-3), p.239-249

1996

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Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO)

International journal of quantum chemistry, 2001, Vol.84 (6), p.740-749

2001

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Basis Set, Level, and Continuum Solvation Effects on the Stability of a Synthetic Dipeptide: PIDOTIMOD

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-07, Vol.103 (29), p.5823-5832

1999

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In situ analytical investigation of redox behavior of Cu-ZSM-5 catalysts

Physical chemistry chemical physics : PCCP, 1999-09, Vol.1 (18), p.4515-4519

1999

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Theoretical Studies on the Continuum Solvation of Some N,N‘-Dimethyl- and N-Methyl,N‘-acetyl-Guanidine and Guanidinium Conformers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-03, Vol.103 (12), p.1857-1867

1999

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Small angle scattering of ag-1 wt.% Mg alloys internally oxidized at high temperatures: a model of interacting spherical clusters

Physical chemistry chemical physics : PCCP, 2001, Vol.3 (15), p.3213-3216

2001

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Ab initio study of preferential interactions between aromatic side chains

International journal of quantum chemistry, 1999, Vol.73 (2), p.175-186

1999

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Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM)

International journal of quantum chemistry, 1998, Vol.70 (2), p.395-405

1998

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Stability and acidity of salicylic acid rotamers in aqueous solution. A continuous model study

Journal of molecular liquids, 1994-07, Vol.61 (1), p.1-16

1994

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Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

Interactions of the intact FsrC membrane histidine kinase with the tricyclic peptide inhibitor siamycin I revealed through synchrotron radiation circular dichroism

Membrane mediated regulation in free peptides of HIV-1 gp41: minimal modulation of the hemifusion phase

Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters)

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons

Interplay of intra- and intermolecular H-bonds for the addition of a water molecule to the neutral and N-protonated forms of noradrenaline

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin

B3LYP/6-31G conformational landscape -in vacuo of some pterocarpan stereoisomers with biological activity

Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules

5-fluorouracil dimers in aqueous solution: molecular dynamics in water and continuum solvation

XAS characterization and CO oxidation on δ-alumina supported La, Mn, Co and Fe oxides

LaAl1-XMnXO3 perovskite-type oxide solid solutions: structural, magnetic and electronic properties

Ab initio modeling of competitive drug-drug interactions: 5-fluorouracil dimers in the gas phase and in solution

LaAl1–xCrxO3 perovskite-type solid solutions: Structural, electronic, magnetic properties and catalytic activity towards CO oxidation

Continuum solvent effects on various isomers of bilirubin

Ab Initio Investigation of the Methylimidazole−Indole Complexes as Models of the Histidine−Tryptophan Pair

The effect of intramolecular H-bonds on the aqueous solution continuum description of the N-protonated form of dopamine

Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO)

Basis Set, Level, and Continuum Solvation Effects on the Stability of a Synthetic Dipeptide: PIDOTIMOD

In situ analytical investigation of redox behavior of Cu-ZSM-5 catalysts

Theoretical Studies on the Continuum Solvation of Some N,N‘-Dimethyl- and N-Methyl,N‘-acetyl-Guanidine and Guanidinium Conformers

Small angle scattering of ag-1 wt.% Mg alloys internally oxidized at high temperatures: a model of interacting spherical clusters

Ab initio study of preferential interactions between aromatic side chains

Ab initio relative stability of a few conformers of bilirubin in vacuo and in aqueous solution (PCM)

Stability and acidity of salicylic acid rotamers in aqueous solution. A continuous model study

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