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The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
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- Angewandte Chemie, 2019, v. 131, n. 12, p. 4016, doi. 10.1002/ange.201900134
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1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics.
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- Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 132, doi. 10.1107/S2053229613026946
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- Article
Water regulates the residence time of Benzamidine in Trypsin.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-33104-3
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Kinetics of Drug Release from Clay Using Enhanced Sampling Methods.
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- Pharmaceutics, 2022, v. 14, n. 12, p. 2586, doi. 10.3390/pharmaceutics14122586
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Controversial Effects of D-Amino Acid Oxidase Activator (DAOA)/G72 on D-Amino Acid Oxidase (DAO) Activity in Human Neuronal, Astrocyte and Kidney Cell Lines: The N-methyl D-aspartate (NMDA) Receptor Hypofunction Point of View.
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- Frontiers in Molecular Neuroscience, 2017, p. 1, doi. 10.3389/fnmol.2017.00342
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- Article
Controlling and Predicting Crystal Shapes: The Case of Urea.
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- Angewandte Chemie International Edition, 2013, v. 52, n. 50, p. 13369, doi. 10.1002/anie.201304562
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- Article
Mechanistic insight into ligand binding to G-quadruplex DNA.
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- Nucleic Acids Research, 2015, v. 43, n. 9, p. 5447, doi. 10.1093/nar/gku247
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G-triplex structure and formation propensity.
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- Nucleic Acids Research, 2014, v. 42, n. 21, p. 13393, doi. 10.1093/nar/gku1084
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- Article
Mechanistic insight into ligand binding to G-quadruplex DNA.
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- Nucleic Acids Research, 2014, v. 42, n. 9, p. 5447, doi. 10.1093/nar/gku247
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- Publication type:
- Article
Confinement effects and acid strength in zeolites.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-22936-0
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- Article
Probing the Mechanical Properties of Hybrid Inorganic-Organic Frameworks: A Computational and Experimental Study.
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- ChemPhysChem, 2010, v. 11, n. 11, p. 2332, doi. 10.1002/cphc.201000362
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Cover Picture: Probing the Mechanical Properties of Hybrid Inorganic-Organic Frameworks: A Computational and Experimental Study (ChemPhysChem 11/2010).
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- ChemPhysChem, 2010, v. 11, n. 11, p. 2269, doi. 10.1002/cphc.201090053
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Lithium Hydroxide Phase Transition under High Pressure: An Ab Initio Molecular Dynamics Study.
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- ChemPhysChem, 2006, v. 7, n. 1, p. 141, doi. 10.1002/cphc.200500272
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- Article
Azulene-to-Naphthalene Rearrangement: The Car–Parrinello Metadynamics Method Explores Various Reaction Mechanisms.
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- ChemPhysChem, 2004, v. 5, n. 10, p. 1558, doi. 10.1002/cphc.200400063
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Ab-initio Study of NMR Chemical Shifts of Water Under Normal and Supercritical Conditions.
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- ChemPhysChem, 2002, v. 3, n. 8, p. 675, doi. 10.1002/1439-7641(20020816)3:8<675::AID-CPHC675>3.0.CO;2-O
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- Article
Cover Picture: ChemPhysChem 8/2002.
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- ChemPhysChem, 2002, v. 3, n. 8, p. 643, doi. 10.1002/1439-7641(20020816)3:8<643::AID-CPHC643>3.0.CO;2-7
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- Publication type:
- Article
Controlling and Predicting Crystal Shapes: The Case of Urea.
- Published in:
- Angewandte Chemie, 2013, v. 125, n. 50, p. 13611, doi. 10.1002/ange.201304562
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- Publication type:
- Article
The G-Triplex DNA.
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- Angewandte Chemie, 2013, v. 125, n. 8, p. 2325, doi. 10.1002/ange.201206522
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- Article
Multiple Routes and Milestones in the Folding of HIV-1 Protease Monomer.
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- PLoS ONE, 2010, v. 5, n. 10, p. 1, doi. 10.1371/journal.pone.0013208
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- Article
The role of Li<sup>+</sup>, Na<sup>+</sup>, and K<sup>+</sup> in the ligand binding inside the human acetylcholinesterase gorge.
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- Proteins, 2008, v. 70, n. 3, p. 779, doi. 10.1002/prot.21560
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- Article
A quantitative measure of chirality inside nucleic acid databank.
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- Chirality, 2011, v. 23, n. 7, p. 534, doi. 10.1002/chir.20961
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- Article
Static properties of the 2D Hubbard model on a 4×4 cluster.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 1989, v. 3, n. 12, p. 1865, doi. 10.1142/S0217979289001202
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- Article
Car-parrinello molecular dynamics investigation of active surfaces and Ti catalytic sites in Ziegler-Natta heterogeneous catalysis.
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- Macromolecular Symposia, 2001, v. 173, n. 1, p. 137, doi. 10.1002/1521-3900(200108)173:1<137::AID-MASY137>3.0.CO;2-Q
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- Article
Oxygen binding to iron-porphyrin: A density functional study using both LSD and LSD+GC schemes.
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 2, p. 387, doi. 10.1002/(SICI)1097-461X(1998)70:2<387::AID-QUA16>3.0.CO;2-9
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- Article
A comparative study of O<sub>2</sub>, CO, and NO binding to iron-porphyrin.
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- International Journal of Quantum Chemistry, 1998, v. 69, n. 1, p. 31, doi. 10.1002/(SICI)1097-461X(1998)69:1<31::AID-QUA5>3.0.CO;2-Y
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- Publication type:
- Article
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 12, p. 3976, doi. 10.1002/anie.201900134
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- Publication type:
- Article
Influence of DNA Structure on the Reactivity of the Guanine Radical Cation.
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- Chemistry - A European Journal, 2004, v. 10, n. 19, p. 4846, doi. 10.1002/chem.200400171
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- Article
Medium Effects on <sup>51</sup>V NMR Chemical Shifts: A Density Functional Study.
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- Chemistry - A European Journal, 2001, v. 7, n. 20, p. 4487, doi. 10.1002/1521-3765(20011015)7:20<4487::AID-CHEM4487>3.0.CO;2-G
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- Article
Solvation of Radical Cations in Water-Reactive or Unreactive Solvation?
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- Chemistry - A European Journal, 2000, v. 6, n. 21, p. 4009, doi. 10.1002/1521-3765(20001103)6:21<4009::AID-CHEM4009>3.0.CO;2-G
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- Article
Vorhersage polymorpher Strukturen: der Fall BenzolWir danken A. Laio für die vielen interessanten Diskussionen, J. D. Dunitz für seine kritischen Anmerkungen und A. Gavezzotti für seine vielen hilfreichen Hinweise zur Verbesserung...
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- Angewandte Chemie, 2005, v. 117, n. 24, p. 3835, doi. 10.1002/ange.200462760
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- Article
Anisotropy of Earth's D″ layer and stacking faults in the MgSiO<sub>3</sub> post-perovskite phase.
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- Nature, 2005, v. 438, n. 7071, p. 1142, doi. 10.1038/nature04439
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- Article
The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.
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- Nature, 2002, v. 417, n. 6892, p. 925, doi. 10.1038/nature00797
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- Article
Unraveling the crystallization kinetics of the Ge<sub>2</sub>Sb<sub>2</sub>Te<sub>5</sub> phase change compound with a machine-learned interatomic potential.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01217-6
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- Article
Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations.
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- Physica Status Solidi (B), 2008, v. 245, n. 12, p. 2618, doi. 10.1002/pssb.200844219
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Metadynamics.
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- WIREs: Computational Molecular Science, 2011, v. 1, n. 5, p. 826, doi. 10.1002/wcms.31
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- Article
Nucleation mechanism for the direct graphite-to-diamond phase transition.
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- Nature Materials, 2011, v. 10, n. 9, p. 693, doi. 10.1038/nmat3078
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- Article
Crystal structure transformations in SiO<sub>2</sub> from classical and ab initio metadynamics.
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- Nature Materials, 2006, v. 5, n. 8, p. 623, doi. 10.1038/nmat1696
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- Article
Factors Influencing Ligand-Binding Properties of Heme Models: A First Principles Study of Picket-Fence and Protoheme Complexes.
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- Chemistry - A European Journal, 1999, v. 5, n. 1, p. 250, doi. 10.1002/(SICI)1521-3765(19990104)5:1<250::AID-CHEM250>3.0.CO;2-C
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- Article
Energetics and Structural Characterization of the large-scale Functional Motion of Adenylate Kinase.
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- Scientific Reports, 2015, p. 8425, doi. 10.1038/srep08425
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- Article
Integrating NMR and simulations reveals motions in the UUCG tetraloop.
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- Nucleic Acids Research, 2020, v. 48, n. 11, p. 5839, doi. 10.1093/nar/gkaa399
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- Article
Double Proton Coupled Charge Transfer in DNA.
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- Angewandte Chemie International Edition, 2006, v. 45, n. 34, p. 5606, doi. 10.1002/anie.200602106
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- Article
Exploring Polymorphism: The Case of BenzeneWe thank A. Laio for many interesting discussions, J. D. Dunitz for his critical remarks, and A. Gavezzotti for many helpful suggestions for improving the manuscript.
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- Angewandte Chemie International Edition, 2005, v. 44, n. 24, p. 3769, doi. 10.1002/anie.200462760
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- Article
Cesiumauride Ammonia (1/1), CsAu⋅NH<sub>3</sub>: A Crystalline Analogue to Alkali Metals Dissolved in Ammonia?
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- Angewandte Chemie International Edition, 2002, v. 41, n. 1, p. 120, doi. 10.1002/1521-3773(20020104)41:1<120::AID-ANIE120>3.0.CO;2-6
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- Publication type:
- Article
Intramolecular Weak Interactions in the Thermodynamic Stereoselectivity of Copper(II) Complexes with Carnosine-Trehalose Conjugates.
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- Chemistry - A European Journal, 2011, v. 17, n. 34, p. 9448, doi. 10.1002/chem.201100313
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- Article
The nature of the hydrated excess proton in water.
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- Nature, 1999, v. 397, n. 6720, p. 601, doi. 10.1038/17579
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- Article
Tunnelling and zero-point motion in high-pressure ice.
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- Nature, 1998, v. 392, n. 6673, p. 258, doi. 10.1038/32609
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- Article
Structural quantum effects and three-centre two-electron bonding in CH...
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- Nature, 1995, v. 375, n. 6528, p. 216, doi. 10.1038/375216a0
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- Article
The role of water in host-guest interaction.
- Published in:
- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-020-20310-0
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- Publication type:
- Article
Ab initio phase diagram and nucleation of gallium.
- Published in:
- Nature Communications, 2020, v. 11, n. 1, p. 1, doi. 10.1038/s41467-020-16372-9
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- Article
First-principles molecular dynamics simulations of models for the myoglobin active center.
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- International Journal of Quantum Chemistry, 2000, v. 80, n. 6, p. 1172, doi. 10.1002/1097-461X(2000)80:6<1172::AID-QUA4>3.0.CO;2-E
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- Article