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Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein.
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- Journal of Computer-Aided Molecular Design, 2005, v. 19, n. 11, p. 765, doi. 10.1007/s10822-005-9021-3
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- Article
Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives.
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- Integrating Materials & Manufacturing Innovation, 2017, v. 6, n. 1, p. 92, doi. 10.1007/s40192-017-0087-2
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- Article
Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives.
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- Integrating Materials & Manufacturing Innovation, 2017, v. 6, n. 1, p. 92, doi. 10.1007/s40192-017-0087-2
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- Article
Oxidative conversion of C1–C3 alkanes by vanadium oxide catalysts. DFT results and their accuracy.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 12, p. 2223, doi. 10.1002/qua.21737
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Gasphasenoxidation von Propan und 1-Buten durch [V<sub>3</sub>O<sub>7</sub>]<sup>+</sup>: Wechselspiel von Experiment und Theorie.
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- Angewandte Chemie, 2006, v. 118, n. 28, p. 4793, doi. 10.1002/ange.200600045
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- Article
QMX: A versatile environment for hybrid calculations applied to the grafting of Al<sub>2</sub>Cl<sub>3</sub>Me<sub>3</sub> on a silica surface.
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- Journal of Computational Chemistry, 2013, v. 34, n. 13, p. 1155, doi. 10.1002/jcc.23225
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- Article
Accelerating VASP electronic structure calculations using graphic processing units.
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- Journal of Computational Chemistry, 2012, v. 33, n. 32, p. 2581, doi. 10.1002/jcc.23096
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Computational screening methodology identifies effective solvents for CO<sub>2</sub> capture.
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- Communications Chemistry, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42004-022-00654-y
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- Article
Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks.
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- Chemistry - A European Journal, 2016, v. 22, n. 46, p. 16531, doi. 10.1002/chem.201603255
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- Article
Gas-Phase Oxidation of Propane and 1-Butene with [V.
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- Angewandte Chemie International Edition, 2006, v. 45, n. 28, p. 4677, doi. 10.1002/anie.200600045
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- Article
Control of the radical polymerization by 2,2,15,15-tetramethyl-1-aza-4,7,10,13-tetraoxacyclopentadecan-1-oxyl and its sodium salt.
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- Macromolecular Chemistry & Physics, 2002, v. 203, n. 12, p. 1790, doi. 10.1002/1521-3935(200208)203:12<1790::AID-MACP1790>3.0.CO;2-F
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- Article