Found: 16
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The versatility of the Cholesky decomposition in electronic structure theory.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1692
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- Article
Chemiexcitation without the Peroxide Bond? Replacing Oxygen with other Heteroatoms.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 957, doi. 10.1002/cptc.201800232
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- Article
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 21, p. N.PAG, doi. 10.1002/qua.25755
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- Article
Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2095-x
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- Article
Optomechanical Control of Quantum Yield in Trans- Cis Ultrafast Photoisomerization of a Retinal Chromophore Model.
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- Angewandte Chemie, 2017, v. 129, n. 14, p. 3900, doi. 10.1002/ange.201611265
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- Article
Optomechanical Control of Quantum Yield in Trans- Cis Ultrafast Photoisomerization of a Retinal Chromophore Model.
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- Angewandte Chemie International Edition, 2017, v. 56, n. 14, p. 3842, doi. 10.1002/anie.201611265
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- Article
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
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- Journal of Computational Chemistry, 2016, v. 37, n. 5, p. 506, doi. 10.1002/jcc.24221
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- Article
A new QM/MM method oriented to the study of ionic liquids.
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- Journal of Computational Chemistry, 2015, v. 36, n. 25, p. 1893, doi. 10.1002/jcc.24023
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- Article
Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation.
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- Journal of Computational Chemistry, 2015, v. 36, n. 22, p. 1698, doi. 10.1002/jcc.23987
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- Article
Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 10, p. 1, doi. 10.1007/s00214-013-1390-4
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- Article
Theoretical study of the role of solvent Stark effect in electron transitions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 783, doi. 10.1007/s00214-010-0839-y
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- Article
A QM/MM study of proton transport pathways in a [NiFe] hydrogenase.
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- Proteins, 2008, v. 73, n. 1, p. 195, doi. 10.1002/prot.22045
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- Article
The Enamine Intermediate May Not Be Universal to Thiamine Catalysis.
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- Angewandte Chemie International Edition, 2008, v. 47, n. 4, p. 628, doi. 10.1002/anie.200890003
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- Article
Improving the efficiency of the NEB reaction path finding algorithm.
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- Journal of Computational Chemistry, 2008, v. 29, n. 1, p. 139, doi. 10.1002/jcc.20780
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- Article
The Enamine Intermediate May Not Be Universal to Thiamine Catalysis.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 47, p. 9019, doi. 10.1002/anie.200702993
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- Article
Framework-based design of a new all-purpose molecular simulation application: The Adun simulator.
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- Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1647, doi. 10.1002/jcc.20312
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- Article