Works matching Quantum Mechanics Of Molecules
Results: 105
Introductory quantum mechanics with MATLAB® for atoms, molecules, clusters and nanocrystals: J. R. Chelikowsky, Weinheim, Wiley-VCH Verlag GmbH & Co. KGaA, 2018, 224 pp., £70.00 (paperback), ISBN: 9783527409266. Scope: handbook. Level: advanced undergraduate, postgraduate, researcher, teacher, scientist, engineers
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- 2019
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- Publication type:
- Book Review
Science Academies' Refresher Course on Applications of Quantum Mechanics: Atoms, Molecules and Radiation.
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- Resonance: Journal of Science Education, 2015, v. 20, n. 11, p. 1076, doi. 10.1007/s12045-015-0276-2
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- Article
Refresher course in applications of quantum mechanics to 'Atoms, Molecules and Radiation'.
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- Resonance: Journal of Science Education, 2014, v. 19, n. 7, p. 660, doi. 10.1007/s12045-014-0071-5
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- Article
QSPR for Log P using molecules without oxygen and nitrogen and quantum mechanics descriptors.
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- Journal of the Iranian Chemical Society, 2015, v. 12, n. 2, p. 359, doi. 10.1007/s13738-014-0490-y
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- Article
Book Review: The Theory of Molecular Spectroscopy. Vol. 1. The Quantum Mechanics and Group Theory of Vibrating and Rotating Molecules. By C. J. H. Schutte.
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- Angewandte Chemie International Edition, 1976, v. 15, n. 10, p. 635, doi. 10.1002/anie.197606351
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- Article
Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry.
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- Foundations of Chemistry, 2020, v. 22, n. 1, p. 107, doi. 10.1007/s10698-020-09352-w
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- Article
Special Issue on "The Application of Quantum Mechanics in Reactivity of Molecules".
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- 2021
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- Publication type:
- Editorial
On the Correspondence Between Classical and Quantum Mechanics in Defining Atoms and Molecules in Condensed Systems.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2001, v. 15, n. 18, p. 2485, doi. 10.1142/S0217979201006586
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- Publication type:
- Article
Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors.
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- PLoS ONE, 2017, v. 12, n. 1, p. 1, doi. 10.1371/journal.pone.0169910
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- Publication type:
- Article
Evaluation of binding and antagonism/downregulation of brilanestrant molecule in estrogen receptor-α via quantum mechanics/molecular mechanics, molecular dynamics and binding free energy calculations.
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- Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 1, p. 219, doi. 10.1080/07391102.2019.1574605
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- Publication type:
- Article
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
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- Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1028, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1028::AID-JCC5>3.0.CO;2-7
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- Publication type:
- Article
Solutions of Two-dimensional Schrodinger Equation in Symmetries of Extended Quantum Mechanics for the Modified Pseudoharmonic Potential: an Application to Some Diatomic Molecules.
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- Journal of Nano- & Electronic Physics, 2019, v. 11, n. 4, p. 1, doi. 10.21272/jnep.11(4).04013
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- Publication type:
- Article
A new approach to the quantum mechanics of atoms and small molecules.
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- International Journal of Quantum Chemistry, 1989, v. 36, p. 159, doi. 10.1002/qua.560360820
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- Publication type:
- Article
Pharmacoscreening, molecular dynamics, and quantum mechanics of inermin from Panax ginseng: a crucial molecule inhibiting exosomal protein target associated with coronary artery disease progression.
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- PeerJ, 2023, p. 1, doi. 10.7717/peerj.16481
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- Publication type:
- Article
Quantum Mechanics and Chemistry: The Relevance of Nonlocality and Entanglement for Molecules ( The 2nd Workshop on Entanglement and Decoherence of Complex Quantum Systems, Erwin Schrödinger Institute, Vienna, September 57, 2003. The workshop took place within the frame of the EU network QUACS (Quantum Complex Systems).)
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- Angewandte Chemie International Edition, 2004, v. 43, n. 2, p. 144, doi. 10.1002/anie.200320079
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- Publication type:
- Article
The role of idealisations in describing an isolated molecule.
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- Foundations of Chemistry, 2020, v. 22, n. 1, p. 15, doi. 10.1007/s10698-019-09342-7
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- Publication type:
- Article
Confined Structural Water Molecules as Alternative Potential Emitters for Bright Photoluminescence of Thiolate‐Gold Complexes.
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- Chemistry - A European Journal, 2025, v. 31, n. 21, p. 1, doi. 10.1002/chem.202500499
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- Publication type:
- Article
Quantum Technology in Biological Systems.
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- Innovation, 2010, v. 9, n. 2, p. 29
- Publication type:
- Article
Limiting assumptions in molecular modeling: electrostatics.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 2, p. 107, doi. 10.1007/s10822-013-9634-x
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- Publication type:
- Article
岩石受力红外与微波辐射变化机理及地应力 遥感关键问题.
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- Journal of Remote Sensing, 2018, v. 22, p. 146, doi. 10.11834/jrs.20187256
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- Publication type:
- Article
Fast calculation of the infrared spectra of large biomolecules.
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- European Biophysics Journal, 2013, v. 42, n. 11/12, p. 795, doi. 10.1007/s00249-013-0927-8
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- Publication type:
- Article
STRINGS AND MEMBRANES FROM EINSTEIN GRAVITY, MATRIX MODELS AND W<sub>∞</sub> GAUGE THEORIES AS PATHS TO QUANTUM GRAVITY.
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- International Journal of Modern Physics A: Particles & Fields; Gravitation; Cosmology; Nuclear Physics, 2008, v. 23, n. 24, p. 3901, doi. 10.1142/S0217751X08041621
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- Publication type:
- Article
A formula of Tietz potential parameters and applying for scandium iodine, nitrogen iodine, rubidium hydride, nitrogen, and carbon monoxide molecules.
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- Canadian Journal of Physics, 2023, v. 101, n. 4, p. 187, doi. 10.1139/cjp-2022-0250
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- Publication type:
- Article
Potential energy curve and spectroscopic parameters of multi-charged LiF molecule.
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- Canadian Journal of Physics, 2017, v. 95, n. 11, p. 1122, doi. 10.1139/cjp-2017-0155
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- Publication type:
- Article
The Electrical Conductivity of Metals.
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- Nature, 1928, v. 122, n. 3084, p. 882, doi. 10.1038/122882d0
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- Article
The Hydrogen Molecule.
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- Nature, 1928, v. 121, n. 3044, p. 320, doi. 10.1038/121320a0
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- Publication type:
- Article
Rational Design of Non-Covalent Imprinted Polymers Based on the Combination of Molecular Dynamics Simulation and Quantum Mechanics Calculations.
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- Polymers (20734360), 2024, v. 16, n. 16, p. 2257, doi. 10.3390/polym16162257
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- Publication type:
- Article
Newton's equations from quantum mechanics for a macroscopic body in the vacuum.
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- International Journal of Modern Physics A: Particles & Fields; Gravitation; Cosmology; Nuclear Physics, 2023, v. 38, n. 14, p. 1, doi. 10.1142/S0217751X2350080X
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- Publication type:
- Article
One by one.
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- Nature Physics, 2012, v. 8, n. 5, p. 358, doi. 10.1038/nphys2313
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- Article
Clashing perspectives: Kantian epistemology and quantum chemistry theory.
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- Foundations of Chemistry, 2024, v. 26, n. 2, p. 291, doi. 10.1007/s10698-024-09508-y
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- Publication type:
- Article
The relationship between chemistry and physics from the perspective of Bohmian mechanics.
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- Foundations of Chemistry, 2017, v. 19, n. 1, p. 43, doi. 10.1007/s10698-017-9277-4
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- Publication type:
- Article
A comment on 'Editorial 37'.
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- Foundations of Chemistry, 2011, v. 13, n. 2, p. 93, doi. 10.1007/s10698-011-9110-4
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- Publication type:
- Article
Opposite effects of successive hydration shells on the aqua ion structure of metal cations.
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- Molecular Simulation, 2009, v. 35, n. 12/13, p. 1007, doi. 10.1080/08927020903033125
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- Publication type:
- Article
Modeling of Structure-Property Relationships of Polymerizable Surfactants with Antimicrobial Activity.
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- Applied Sciences (2076-3417), 2018, v. 8, n. 10, p. 1972, doi. 10.3390/app8101972
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- Publication type:
- Article
Molecular quantum electrodynamics in the Heisenberg picture: A field theoretic viewpoint.
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- International Reviews in Physical Chemistry, 2008, v. 27, n. 3, p. 405, doi. 10.1080/01442350802045206
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- Publication type:
- Article
ON TIME-SPACE NONCOMMUTATIVITY FOR TRANSITION PROCESSES AND NONCOMMUTATIVE SYMMETRIES.
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- Modern Physics Letters A, 2005, v. 20, n. 27, p. 2023, doi. 10.1142/S0217732305018360
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- Publication type:
- Article
QM/MM vibrational mode tracking.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2460, doi. 10.1002/jcc.20988
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- Publication type:
- Article
In silico studies of 1,3(R):2,4(S)-dibenzylidene-D-sorbitol as a gelator for polypropylene.
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- Polymers for Advanced Technologies, 2013, v. 24, n. 4, p. 391, doi. 10.1002/pat.3093
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- Publication type:
- Article
Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities.
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- Pure & Applied Chemistry, 2024, v. 96, n. 5, p. 671, doi. 10.1515/pac-2023-1121
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- Publication type:
- Article
Computational Analysis and Molecular Design of Aromatic Stacking System Between Human ARTD2 Catalytic Domain and its Small-Molecule Inhibitors and Peptidic Ligands.
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- Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 5, p. 529, doi. 10.1142/S2737416522500181
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- Publication type:
- Article
Methods and Applications of Molecular Simulation in Catalyst Research.
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- Petroleum Science & Technology, 2006, v. 24, n. 12, p. 1395, doi. 10.1080/10916460500295140
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- Publication type:
- Article
Construct the Character Table of D7h Point Group and Apply it for Classify the (3N-6) Modes of Vibration for the [7] Cyclacene (Linear) Monoring Molecule.
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- Iraqi Journal of Science, 2019, v. 60, n. 10, p. 2102, doi. 10.24996/ijs.2019.60.10.1
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- Publication type:
- Article
Molecular insight into the π‐stacking interactions of human ovarian cancer PARP‐1 with its small‐molecule inhibitors and rational design of aromatic amino acid‐rich peptides to target PARP‐1 based on the π‐stacking network
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- Journal of the Chinese Chemical Society, 2022, v. 69, n. 5, p. 775, doi. 10.1002/jccs.202200004
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- Publication type:
- Article
Kinetic and Theoretical Studies of Beta-Lactone Reactivity-A Quantitative Scale for Biological Application.
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- ChemPlusChem, 2015, v. 80, n. 11, p. 1673, doi. 10.1002/cplu.201500246
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- Publication type:
- Article
Interaction between methyl and hydroxyl radicals: a theoretical study.
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- Research on Chemical Intermediates, 2011, v. 37, n. 1, p. 69, doi. 10.1007/s11164-010-0229-z
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- Publication type:
- Article
Probing Intramolecular Interaction of Stereoisomers Using Computational Spectroscopy.
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- Australian Journal of Chemistry, 2020, v. 73, n. 8, p. 813, doi. 10.1071/CH19453
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- Publication type:
- Article
Estudio Mecanocuántico de la Superficie Externa de Zeolita LTA.
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- Revista Colombiana de Física, 2008, v. 40, n. 1, p. 199
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- Publication type:
- Article
Thermodynamic Complexing of Monocyclopentadienylferrum (II) Intercalates with Double-Walled Carbon Nanotubes.
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- Nanoscale Research Letters, 2016, v. 11, n. 1, p. 1, doi. 10.1186/s11671-016-1351-7
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- Publication type:
- Article
Co-H interaction inspired alternate coordination geometries of biologically important cob(I)alamin: possible structural and mechanistic consequences for methyltransferases.
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- Journal of Biological Inorganic Chemistry (JBIC), 2012, v. 17, n. 7, p. 1107, doi. 10.1007/s00775-012-0924-x
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- Publication type:
- Article
Scott Correction for Large Atoms and Molecules in a Self-Generated Magnetic Field.
- Published in:
- Communications in Mathematical Physics, 2012, v. 312, n. 3, p. 847, doi. 10.1007/s00220-012-1468-1
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- Publication type:
- Article