Search Results - "Density functional calculations"
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1
Authors: Martins, Frederico F.
Contributors: University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi
Thesis Advisors: Swart, Marcel
Source: TDX (Tesis Doctorals en Xarxa)
Subject Terms: Càlcul funcional de densitat, Density functional calculations, Cálculo funcional de densidad, Metalls de transició, Transition metals, Metales de transición, Estructura electrònica, Electronic structure, Estructura electrónica, Espectroscòpia vibracional, Vibrational spectroscopy, Espectroscopia vibracional, Teoria d'enllaç, Bond theory, Teoría de enlace
File Description: application/pdf
Access URL: http://hdl.handle.net/10803/689726
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2
Authors: et al.
Source: ChemPhysChem
Subject Terms: 3403 Macromolecular and Materials Chemistry (for-2020), 34 Chemical Sciences (for-2020), 3406 Physical Chemistry (for-2020), 7 Affordable and Clean Energy (sdg), UV/vis spectroscopy, chirality, density functional calculations, perovskite phases, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics (for), 0306 Physical Chemistry (incl. Structural) (for), 0307 Theoretical and Computational Chemistry (for), Chemical Physics (science-metrix), 3403 Macromolecular and materials chemistry (for-2020), 3406 Physical chemistry (for-2020)
Access URL: https://escholarship.org/uc/item/2xm8d7z5
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3
Authors: et al.
Source: Angewandte Chemie International Edition.
Subject Terms: CO oxidation, Cuprous oxide, Density functional calculations, IRRAS, Surface chemistry
File Description: print
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4
Authors:
Source: Journal of Inorganic Biochemistry. 270
Subject Terms: Density functional calculations, Energy profiles, Flavodiiron proteins, Nitric oxide reduction, Oxygen reduction
File Description: print
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5
Authors: et al.
Source: ChemPhotoChem. 9(6)
Subject Terms: Aromaticity, Density functional calculations, Energy conversion, Heterocycles, Pericyclic reaction
File Description: electronic
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6
Authors: et al.
Contributors: et al.
Source: ACS Applied Optical Materials. 3:2207-2220
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7
Authors: et al.
Source: Addi. Archivo Digital para la Docencia y la Investigación
Universidad del País VascoSubject Terms: aminocarbonylation, density functional calculations, aromatic substitution, C-H activation, cobalt
File Description: application/pdf
Access URL: http://hdl.handle.net/10810/73178
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8
Authors: et al.
Source: UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)Subject Terms: Single-Atom Catalyst, Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica::Aplicacions informàtiques a la física i l‘enginyeria, Density functional calculations, Formic Acid Dehydrogenation, Density Functional Calculations, H2 generation, FOrmic acid dehydrogenation, H2 Generation, Dehydrocoupling, Single-atom catalyst, Pd Nanoclusters
File Description: application/pdf
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9
Authors:
Source: ChemPhysChem. 25(22)
Subject Terms: Electrolyte, Potassium-ion batteries, Coordination, Density functional calculations, KFSI diffusion, Raman spectroscopy
File Description: electronic
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10
Authors:
Source: Journal of Inorganic Biochemistry. 255
Subject Terms: Oxygen reduction, Flavodiiron proteins, Density functional calculations, Energy profiles, Reaction mechanisms
File Description: print
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11
Authors:
Source: Chemistry - A European Journal. 30(7)
Subject Terms: Azides, Non-adiabatic molecular dynamics, Photolysis, CASSCF, Density functional calculations, kemisk fysik, Chemical Physics
File Description: electronic
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12
Authors: et al.
Source: Angewandte Chemie International Edition. 63(29)
Subject Terms: density functional calculations, laser spectroscopy, luminescence, time-resolved spectroscopy, transition metals
File Description: electronic
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13
Authors:
Source: Chemistry - A European Journal. 30(2)
Subject Terms: density functional calculations, isomerization, molecular devices, molecular gears, photochemistry
File Description: electronic
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14
Authors: et al.
Source: Angewandte Chemie International Edition. 61(25):1-7
Subject Terms: Density functional calculations, machine learning, structure elucidation, surface chemistry
File Description: electronic
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15
Authors: et al.
Source: Angewandte Chemie. 63(52)
Subject Terms: aluminum, density functional calculations, main group elements, multiple bonds, reaction mechanisms
File Description: application/pdf
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16
Authors: et al.
Source: ChemSusChem. 14(20):4507-4515
Subject Terms: bandgap engineering, density functional calculations, ion exchange, lead-free double perovskites, solar cells, Green & Sustainable Science & Technology
File Description: print
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17
Authors: et al.
Source: Chemistry - A European Journal. 27(8):2767-2773
Subject Terms: computational chemistry, density functional calculations, Grignard reaction, isotope effects, reaction mechanism
File Description: print
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18
Authors: et al.
Contributors: et al.
Source: ChemPhotoChem.
Subject Terms: Density functional calculations, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Charge transfer, [CHIM] Chemical Sciences, UV/Vis spectroscopy, Optoelectronics, Betainoid pyridinium
File Description: application/pdf
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19
Authors: et al.
Source: Advanced Science, Vol 12, Iss 43, Pp n/a-n/a (2025)
Subject Terms: boron, carboboration, carbometalation, density functional calculations, Ziegler addition, Science
File Description: electronic resource
Relation: https://doaj.org/toc/2198-3844
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20
Authors: et al.
Source: ChemElectroChem, Vol 12, Iss 19, Pp n/a-n/a (2025)
Subject Terms: anode materials, density functional calculations, lithium‐ion batteries, transition metal carbo‐chalcogenides, two‐dimensional materials, Industrial electrochemistry, TP250-261, Chemistry, QD1-999
File Description: electronic resource
Relation: https://doaj.org/toc/2196-0216
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