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Explicit Water Molecules Play a Key Role in the Mechanism of Rhodium-Substituted Human Carbonic Anhydrase.
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- ChemCatChem, 2017, v. 9, n. 6, p. 1047, doi. 10.1002/cctc.201601433
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A new active learning approach for adsorbate–substrate structural elucidation in silico.
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- Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05173-0
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Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters.
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- Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04484-4
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Lipid Thermodynamics: Melting is Molecular.
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- ChemPhysChem, 2008, v. 9, n. 16, p. 2321, doi. 10.1002/cphc.200800511
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Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1920-y
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Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 479, doi. 10.1007/s00214-008-0440-9
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Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 693, doi. 10.1007/s00214-007-0347-x
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Multiple proton relay routes in the reaction mechanism of RNAP II: Assessing the effect of structural model.
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- Proteins, 2015, v. 83, n. 2, p. 268, doi. 10.1002/prot.24732
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Cooperative Hydrogen Bonding and Enzyme Catalysis.
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- Angewandte Chemie International Edition, 1998, v. 37, n. 21, p. 2985, doi. 10.1002/(SICI)1521-3773(19981116)37:21<2985::AID-ANIE2985>3.0.CO;2-8
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Application of topological analysis of the electron localization function to the complexes of molybdenum carbide nanoparticles with unsaturated hydrocarbons.
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- Canadian Journal of Chemistry, 2016, v. 94, n. 4, p. 282, doi. 10.1139/cjc-2015-0075
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Structural analysis of phosphatidyl choline lipids and glycerol precursors.
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- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1261, doi. 10.1139/V09-056
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- Article
Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents-A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation
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- Biopolymers, 1998, v. 45, n. 6, p. 405, doi. 10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T
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Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25558
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Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 631, doi. 10.1002/qua.24015
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Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's <sup>1</sup> A<sub>1</sub> manifold.
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 933, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<933::AID-QUA39>3.0.CO;2-Z
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Achieving reliability of calculations for flat potential surfaces in density functional theory: The case of Al.
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- International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 301, doi. 10.1002/(SICI)1097-461X(1997)63:2<301::AID-QUA3>3.0.CO;2-#
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Investigation of Mössbauer parameters for a set of iodine compounds using gradient-corrected density functional theory.
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- International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 575, doi. 10.1002/(SICI)1097-461X(1997)63:2<575::AID-QUA27>3.0.CO;2-5
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On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1017, doi. 10.1002/qua.560520427
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The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 879, doi. 10.1002/qua.560520415
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A density functional study of the interaction of CO<sub>2</sub> with a Pd atom.
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- International Journal of Quantum Chemistry, 1994, v. 52, p. 645, doi. 10.1002/qua.560520857
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Geometrical, spectroscopic, and magnetic properties of an oxygen atom adsorbed on the Ni(100) surface.
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- International Journal of Quantum Chemistry, 1993, v. 48, n. 5, p. 277, doi. 10.1002/qua.560480502
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The accurate calculation of dipole moments and dipole polarizabilities using Gaussian-based density functional methods.
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- International Journal of Quantum Chemistry, 1992, v. 43, n. 4, p. 463, doi. 10.1002/qua.560430403
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Quintet electronic states of MoO: Gaussian density functional calculations.
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- International Journal of Quantum Chemistry, 1992, v. 44, p. 393, doi. 10.1002/qua.560440834
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Eigenvalue search by diagonalization in the scattered wave method.
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- International Journal of Quantum Chemistry, 1989, v. 35, n. 4, p. 577, doi. 10.1002/qua.560350410
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Active learning for optimum experimental design—insight into perovskite oxides.
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- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 734, doi. 10.1139/cjc-2022-0198
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Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce<sub>4−x</sub>Ni<sub>x</sub>O<sub>8−</sub><sub>x</sub> (x = 1, 2, 3).
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- Journal of Computational Chemistry, 2024, v. 45, n. 19, p. 1643, doi. 10.1002/jcc.27346
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Reinforcement learning for in silico determination of adsorbate—substrate structures.
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- Journal of Computational Chemistry, 2024, v. 45, n. 15, p. 1289, doi. 10.1002/jcc.27322
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GAMaterial—A genetic‐algorithm software for material design and discovery.
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- Journal of Computational Chemistry, 2023, v. 44, n. 7, p. 814, doi. 10.1002/jcc.27043
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Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon.
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- Computation, 2022, v. 10, n. 2, p. 19, doi. 10.3390/computation10020019
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deMon2k.
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- WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 548, doi. 10.1002/wcms.98
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Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes.
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- Chemistry - A European Journal, 1996, v. 2, n. 1, p. 24, doi. 10.1002/chem.19960020108
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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations.
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- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 555, doi. 10.1002/jcc.20570
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Preface to the special collection in honor of Fernand Spiegelman.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02826-w
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Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02820-2
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A new active learning approach for global optimization of atomic clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02766-5
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Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 4, p. 1, doi. 10.1007/s00214-021-02743-y
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †.
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- Molecules, 2019, v. 24, n. 9, p. 1653, doi. 10.3390/molecules24091653
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QM/MM Calculations with deMon2k.
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- Molecules, 2015, v. 20, n. 3, p. 4780, doi. 10.3390/molecules20034780
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Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: Loc.3 approximation.
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- International Journal of Quantum Chemistry, 2003, v. 91, n. 2, p. 67, doi. 10.1002/qua.10434
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DFT study of the structural and electronic properties of small Ni<sub> n</sub> ( n=2-4) clusters.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 847, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<847::AID-QUA50>3.0.CO;2-Y
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- Article
Metal ion binding by humic substances as emergent functions of labile supramolecular assemblies.
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- Environmental Chemistry (14482517), 2020, v. 17, n. 3, p. 252, doi. 10.1071/EN19198
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Emergent functional behaviour of humic substances perceived as complex labile aggregates of small organic molecules and oligomers.
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- Environmental Chemistry (14482517), 2019, v. 16, n. 7, p. 505, doi. 10.1071/EN19095
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Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.
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- Journal of Computational Chemistry, 2011, v. 32, n. 6, p. 1178, doi. 10.1002/jcc.21698
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