Special Issue on "The Application of Quantum Mechanics in Reactivity of Molecules".
- Published in:
- 2021
- By:
- Publication type:
- Editorial
Works matching Quantum Mechanics Of Molecules
Results: 104
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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
- Published in:
- 2019
- By:
- Publication type:
- Book Review
3
Science Academies' Refresher Course on Applications of Quantum Mechanics: Atoms, Molecules and Radiation.
- Published in:
- Resonance: Journal of Science Education, 2015, v. 20, n. 11, p. 1076, doi. 10.1007/s12045-015-0276-2
- Publication type:
- Article
4
Refresher course in applications of quantum mechanics to 'Atoms, Molecules and Radiation'.
- Published in:
- Resonance: Journal of Science Education, 2014, v. 19, n. 7, p. 660, doi. 10.1007/s12045-014-0071-5
- Publication type:
- Article
5
Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry.
- Published in:
- Foundations of Chemistry, 2020, v. 22, n. 1, p. 107, doi. 10.1007/s10698-020-09352-w
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- Publication type:
- Article
6
Solutions of Two-dimensional Schrodinger Equation in Symmetries of Extended Quantum Mechanics for the Modified Pseudoharmonic Potential: an Application to Some Diatomic Molecules.
- Published in:
- 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
7
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.
- Published in:
- Angewandte Chemie International Edition, 1976, v. 15, n. 10, p. 635, doi. 10.1002/anie.197606351
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- Publication type:
- Article
8
Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors.
- Published in:
- PLoS ONE, 2017, v. 12, n. 1, p. 1, doi. 10.1371/journal.pone.0169910
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- Publication type:
- Article
9
Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
- Published in:
- 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
10
QSPR for Log P using molecules without oxygen and nitrogen and quantum mechanics descriptors.
- Published in:
- Journal of the Iranian Chemical Society, 2015, v. 12, n. 2, p. 359, doi. 10.1007/s13738-014-0490-y
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- Publication type:
- Article
11
A new approach to the quantum mechanics of atoms and small molecules.
- Published in:
- International Journal of Quantum Chemistry, 1989, v. 36, p. 159, doi. 10.1002/qua.560360820
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- Publication type:
- Article
12
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).)
- Published in:
- Angewandte Chemie International Edition, 2004, v. 43, n. 2, p. 144, doi. 10.1002/anie.200320079
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- Publication type:
- Article
13
Pharmacoscreening, molecular dynamics, and quantum mechanics of inermin from Panax ginseng: a crucial molecule inhibiting exosomal protein target associated with coronary artery disease progression.
- Published in:
- PeerJ, 2023, p. 1, doi. 10.7717/peerj.16481
- By:
- Publication type:
- Article
14
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.
- Published in:
- 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
15
On the Correspondence Between Classical and Quantum Mechanics in Defining Atoms and Molecules in Condensed Systems.
- Published in:
- 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
16
The role of idealisations in describing an isolated molecule.
- Published in:
- Foundations of Chemistry, 2020, v. 22, n. 1, p. 15, doi. 10.1007/s10698-019-09342-7
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- Publication type:
- Article
17
Quantum Technology in Biological Systems.
- Published in:
- Innovation, 2010, v. 9, n. 2, p. 29
- Publication type:
- Article
18
A Non‐Standard Coupling Between Quantum Systems Originated From Their Kinetic Energy.
- Published in:
- Annalen der Physik, 2024, v. 536, n. 3, p. 1, doi. 10.1002/andp.202300363
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- Publication type:
- Article
19
Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S<sub>2</sub> state of the oxygen-evolving complex.
- Published in:
- Photosynthesis Research, 2022, v. 152, n. 2, p. 167, doi. 10.1007/s11120-022-00911-0
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- Publication type:
- Article
20
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
21
The relationship between chemistry and physics from the perspective of Bohmian mechanics.
- Published in:
- Foundations of Chemistry, 2017, v. 19, n. 1, p. 43, doi. 10.1007/s10698-017-9277-4
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- Publication type:
- Article
22
A comment on 'Editorial 37'.
- Published in:
- Foundations of Chemistry, 2011, v. 13, n. 2, p. 93, doi. 10.1007/s10698-011-9110-4
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- Publication type:
- Article
23
The Quantum Theory of the Kinetics of Homogeneous and Heterogeneous Reactions.
- Published in:
- Nature, 1930, v. 125, n. 3149, p. 347, doi. 10.1038/125347a0
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- Publication type:
- Article
24
The Electrical Conductivity of Metals.
- Published in:
- Nature, 1928, v. 122, n. 3084, p. 882, doi. 10.1038/122882d0
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- Publication type:
- Article
25
The Hydrogen Molecule.
- Published in:
- Nature, 1928, v. 121, n. 3044, p. 320, doi. 10.1038/121320a0
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- Publication type:
- Article
26
异双活性基染料 纤维素化合物碱性水解的理论计算.
- Published in:
- Journal of Silk, 2024, v. 61, n. 4, p. 9
- By:
- Publication type:
- Article
27
Computational Analysis and Molecular Design of Aromatic Stacking System Between Human ARTD2 Catalytic Domain and its Small-Molecule Inhibitors and Peptidic Ligands.
- Published in:
- Journal of Computational Biophysics & Chemistry, 2022, v. 21, n. 5, p. 529, doi. 10.1142/S2737416522500181
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- Publication type:
- Article
28
螺旋手性SWCNT尺寸对布洛芬 分子旋光异构限域的影响.
- Published in:
- Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2018, v. 56, n. 3, p. 724, doi. 10.13413/j.cnki.jdxblxb.2018.03.43
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- Publication type:
- Article
29
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
30
Proton Transfer on the Molecular Surface of Proteins and Model Systems.
- Published in:
- Israel Journal of Chemistry, 2009, v. 49, n. 2, p. 149, doi. 10.1560/IJC.49.2.149
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- Publication type:
- Article
31
Simple molecules as complex systems.
- Published in:
- Scientific Reports, 2014, p. 1, doi. 10.1038/srep04654
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- Publication type:
- Article
32
Vibrational spectrum of a 1D oscillator: The quantum, the Wigner, and the classical ways.
- Published in:
- Journal of the Chinese Chemical Society, 2023, v. 70, n. 3, p. 495, doi. 10.1002/jccs.202200398
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- Publication type:
- Article
33
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
- Published in:
- 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
34
Quantum computing: Chemistry from photons.
- Published in:
- Nature Chemistry, 2010, v. 2, n. 2, p. 76, doi. 10.1038/nchem.527
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- Publication type:
- Article
35
基于分子模拟的分子力场对沥青体系 典型组分适应性研究.
- Published in:
- Chemical Engineering (China) / Huaxue Gongcheng, 2024, v. 52, n. 7, p. 82, doi. 10.3969/j.issn.1005-9954.2024.07.014
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- Publication type:
- Article
36
Hydration- and Temperature-Dependent Fluorescence Spectra of Laurdan Conformers in a DPPC Membrane.
- Published in:
- Cells (2073-4409), 2024, v. 13, n. 15, p. 1232, doi. 10.3390/cells13151232
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- Publication type:
- Article
37
Rotational statistics and thermodynamic functions of hydrogen peroxide.
- Published in:
- Molecular Physics, 2003, v. 101, n. 3, p. 413, doi. 10.1080/0026897021000047617
- By:
- Publication type:
- Article
38
ELECTRON STRUCTURE OF THE IRON OXIDE Fe<sub>2</sub>O<sub>3</sub> COMPLEXES WITH GLUCOSE AND DI-GLUCOSE.
- Published in:
- Journal of Qafqaz University, 2008, n. 23, p. 43
- Publication type:
- Article
39
Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells.
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3932-8
- By:
- Publication type:
- Article
40
Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z.
- Published in:
- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3731, doi. 10.1007/s00894-012-1379-2
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- Publication type:
- Article
41
Confined Structural Water Molecules as Alternative Potential Emitters for Bright Photoluminescence of Thiolate‐Gold Complexes.
- Published in:
- Chemistry - A European Journal, 2025, v. 31, n. 21, p. 1, doi. 10.1002/chem.202500499
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- Publication type:
- Article
42
Methods and Applications of Molecular Simulation in Catalyst Research.
- Published in:
- Petroleum Science & Technology, 2006, v. 24, n. 12, p. 1395, doi. 10.1080/10916460500295140
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- Publication type:
- Article
43
A theoretical study of N–H ··· π H-bond interaction of pyrrole: from clusters to the liquid.
- Published in:
- Molecular Physics, 2012, v. 110, n. 18, p. 2151, doi. 10.1080/00268976.2012.666277
- By:
- Publication type:
- Article
44
Limiting assumptions in molecular modeling: electrostatics.
- Published in:
- 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
45
In silico studies of 1,3(R):2,4(S)-dibenzylidene-D-sorbitol as a gelator for polypropylene.
- Published in:
- Polymers for Advanced Technologies, 2013, v. 24, n. 4, p. 391, doi. 10.1002/pat.3093
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- Publication type:
- Article
46
Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities.
- Published in:
- Pure & Applied Chemistry, 2024, v. 96, n. 5, p. 671, doi. 10.1515/pac-2023-1121
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- Publication type:
- Article
47
Opposite effects of successive hydration shells on the aqua ion structure of metal cations.
- Published in:
- Molecular Simulation, 2009, v. 35, n. 12/13, p. 1007, doi. 10.1080/08927020903033125
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- Publication type:
- Article
48
Modeling of Structure-Property Relationships of Polymerizable Surfactants with Antimicrobial Activity.
- Published in:
- Applied Sciences (2076-3417), 2018, v. 8, n. 10, p. 1972, doi. 10.3390/app8101972
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- Publication type:
- Article
49
New analysis of the Douglas-Herzberg system (A<sup>1</sup>Π- X<sup>1</sup>Σ<sup>+</sup>) in the CH<sup>+</sup> ion radical.
- Published in:
- European Physical Journal D (EPJ D), 2006, v. 38, n. 3, p. 481, doi. 10.1140/epjd/e2006-00063-9
- By:
- Publication type:
- Article
50
ON TIME-SPACE NONCOMMUTATIVITY FOR TRANSITION PROCESSES AND NONCOMMUTATIVE SYMMETRIES.
- Published in:
- Modern Physics Letters A, 2005, v. 20, n. 27, p. 2023, doi. 10.1142/S0217732305018360
- By:
- Publication type:
- Article