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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †.
- Published in:
- 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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- Article
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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- Article
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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- Article
A Chemical View on X‐ray Photoelectron Spectroscopy: the ESCA Molecule and Surface‐to‐Bulk XPS Shifts.
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- ChemPhysChem, 2018, v. 19, n. 2, p. 169, doi. 10.1002/cphc.201701135
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- Article
σ-π Energy diagrams for substituted rings.
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- Journal of Physical Organic Chemistry, 1993, v. 6, n. 12, p. 645, doi. 10.1002/poc.610061202
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Aromaticity as a multi-dimensional phenomenon.
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- Journal of Physical Organic Chemistry, 1991, v. 4, n. 3, p. 163, doi. 10.1002/poc.610040307
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A valence and charge criterion for reactivity of π electron systems.
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- Journal of Physical Organic Chemistry, 1990, v. 3, n. 9, p. 599, doi. 10.1002/poc.610030908
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Comparison of molecular graphs of Li<sub> n</sub>, Na<sub> n</sub> and Cu<sub> n</sub> ( n = 2-5) clusters obtained from the density and the molecular electrostatic potential.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 22, p. 3624, doi. 10.1002/qua.24288
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Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 21, p. 3461, doi. 10.1002/qua.24082
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Static and dynamic polarizability of C<sub>540</sub> fullerene.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3252, doi. 10.1002/qua.24176
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- Article
Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2172, doi. 10.1002/qua.22518
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- Article
A molecular mechanics implementation of the cyclic cluster model.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. 201, doi. 10.1515/znb-2023-0090
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- Article
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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Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations.
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- Journal of Computational Chemistry, 2016, v. 37, n. 19, p. 1828, doi. 10.1002/jcc.24398
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- Article
The Importance of Step Control in Optimization Methods.
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- Croatica Chemica Acta, 2009, v. 82, n. 1, p. 283
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The melting limit in sodium clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2210-7
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Static and dynamic polarizabilities of oligothiophenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1984-8
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- Article
Parallelization of three-center electron repulsion integrals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 4, p. 221, doi. 10.1007/s00214-005-0005-0
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- Article
An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces.
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- Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1082, doi. 10.1002/jcc.21134
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Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.
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- Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2295, doi. 10.1002/jcc.20997
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Half-numerical evaluation of pseudopotential integrals.
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- Journal of Computational Chemistry, 2006, v. 27, n. 9, p. 1009, doi. 10.1002/jcc.20410
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Parallelization of the deMon2k code.
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- Journal of Computational Chemistry, 2006, v. 27, n. 4, p. 483, doi. 10.1002/jcc.20361
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Geometry optimization in density functional methods.
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- Journal of Computational Chemistry, 2004, v. 25, n. 9, p. 1109, doi. 10.1002/jcc.20034
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Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives.
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- Journal of Computational Chemistry, 2002, v. 23, n. 2, p. 291, doi. 10.1002/jcc.10006
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Approximate molecular electrostatic potentials from semiempirical wavefunctions.
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- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 301, doi. 10.1002/(SICI)1096-987X(199702)18:3<301::AID-JCC1>3.0.CO;2-Y
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Long-range interactions in embedded ionic cluster calculations.
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- International Journal of Quantum Chemistry, 2004, v. 96, n. 5, p. 483, doi. 10.1002/qua.10821
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Structures and vibrations of V<sub>3</sub>O and V<sub>3</sub>O<sup>−</sup>: A density functional study.
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- International Journal of Quantum Chemistry, 2003, v. 91, n. 3, p. 317, doi. 10.1002/qua.10391
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Growth pattern and bonding of copper clusters.
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- International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 594, doi. 10.1002/qua.976
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SkaSim – Skalierbare HPC‐Software für molekulare Simulationen in der chemischen IndustrieSkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry.
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- Chemie Ingenieur Technik (CIT), 2018, v. 90, n. 3, p. 295, doi. 10.1002/cite.201700113
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Das Pumpspeicherwerk Rönkhausen – unverzichtbarer Baustein der Energiewende.
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- Wasserkraft und Energie, 2021, n. 3, p. 46
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First Principle Investigation of (Bi<sub>2</sub>O<sub>3</sub>)<sub> n</sub> Clusters With n = 6 − 9.
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- Zeitschrift für Physikalische Chemie, 2016, v. 230, n. 5-7, p. 991, doi. 10.1515/zpch-2015-0707
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Multipole moment analysis for hydrides, fluorides, and lithium compounds of first- and second-row elements.
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- International Journal of Quantum Chemistry, 1993, v. 48, n. 5, p. 295, doi. 10.1002/qua.560480504
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First-principle polarizabilities of nanosystems from auxiliary density perturbation theory with MINRES.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 2, p. 1, doi. 10.1007/s00214-021-02864-4
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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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Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02765-6
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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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Symmetry-adapted density fitting in auxiliary density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02729-w
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Photoabsorption spectra from time-dependent auxiliary density functional theory.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 795, doi. 10.1139/cjc-2012-0501
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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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Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions.
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- Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3759-8
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On the accuracy of population analyses based on fitted densities.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3264-5
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- Article