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Reply to Comment on “Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations”.
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- ChemPhysChem, 2006, v. 7, n. 4, p. 801, doi. 10.1002/cphc.200600025
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Editorial: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology.
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1671, doi. 10.1002/cphc.200500427
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Cover Picture: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology (ChemPhysChem 9/2005).
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1669, doi. 10.1002/cphc.200590020
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Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations.
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1795, doi. 10.1002/cphc.200500064
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AB-INITIO THEORETICAL APPROACHES TO THE STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF SMALL CLUSTERS AND FULLERENES: THE STATE OF THE ART.
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- International Journal of Modern Physics C: Computational Physics & Physical Computation, 1993, v. 4, n. 2, p. 227, doi. 10.1142/S0129183193000240
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The Binding Mode of Progesterone to Its Receptor Deduced from Molecular Dynamics Simulations.
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- ChemBioChem, 2003, v. 4, n. 2/3, p. 155, doi. 10.1002/cbic.200390026
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Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields.
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- Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 12, p. 773, doi. 10.1007/s10822-004-7881-6
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CO 2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?
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- Molecules, 2023, v. 28, n. 18, p. 6447, doi. 10.3390/molecules28186447
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Density functional theory approach to thiols and disulfides on gold: Au(111) surface and clusters.
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- International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 598, doi. 10.1002/1097-461X(2000)80:4/5<598::AID-QUA9>3.0.CO;2-W
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Ab-Initio Molecular Dynamics Studies of Magnesium-Doped Sodium Clusters.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 1992, v. 6, n. 23/24, p. 3675, doi. 10.1142/S0217979292001730
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Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 12, p. 1, doi. 10.1007/s00214-016-2011-9
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Reaction dynamics of CO2 in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1834-8
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