المؤلفون: Tom Vermeyen, Ana Cunha, Patrick Bultinck, Wouter Herrebout

المصدر: Communications Chemistry, Vol 6, Iss 1, Pp 1-9 (2023)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2399-3669

URL الوصول: https://doaj.org/article/907f93acdeea489dae109da1320798ac

المؤلفون: Ewoud De Gussem, Kourosch Abbaspour Tehrani, Wouter A. Herrebout, Patrick Bultinck, Christian Johannessen

المصدر: ACS Omega, Vol 4, Iss 9, Pp 14133-14139 (2019)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/654c84e610d34476a8cec229a2097e5f

المؤلفون: Carl Mensch, Patrick Bultinck, Christian Johannessen

المصدر: ACS Omega, Vol 3, Iss 10, Pp 12944-12955 (2018)

مصطلحات موضوعية: Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2470-1343

URL الوصول: https://doaj.org/article/fd92c43532554641b20b7f37c99e86ff

المؤلفون: Patrick Bultinck, Carlos Cárdenas

المصدر: Conceptual Density Functional Theory. :93-109

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9e793f5a9a8f3925ffd15d197f5af786
https://doi.org/10.1002/9783527829941.ch6

المؤلفون: Daria Van Hende, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke

المصدر: JOURNAL OF COMPUTATIONAL CHEMISTRY

مصطلحات موضوعية: Chemistry, Maximum Probability Domain Partitions, Computational Mathematics, Hubbard model, DEFINITION, Clar's rule, NESTED SUMMATION SYMBOLS, aromaticity, General Chemistry, HYDROCARBONS, QUANTUM-CHEMICAL APPLICATIONS, INDEX, DIELS-ALDER REACTIVITY

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b94e8d1471824f89632518e52581113e
https://doi.org/10.1002/jcc.26806

المؤلفون: Laurent Lemmens, Xeno De Vriendt, Patrick Bultinck, Guillaume Acke, Stijn De Baerdemacker

المصدر: Journal of Chemical Theory and Computation. 17:6808-6818

مصطلحات موضوعية: education.field_of_study, Delocalized electron, Plane (geometry), Population, Statistical physics, Limit (mathematics), Physical and Theoretical Chemistry, education, Wave function, Measure (mathematics), Full configuration interaction, Computer Science Applications, Spin-½

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::695babc1aea5c41818073cb925334936
https://doi.org/10.1021/acs.jctc.1c00326

المؤلفون: Xeno De Vriendt, John De Vos, Stijn De Baerdemacker, Patrick Bultinck, Guillaume Acke

المصدر: Molecular Physics.

مصطلحات موضوعية: Biophysics, Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f762a4f86cfdc26ce2706d446798b38c
https://doi.org/10.1080/00268976.2022.2134831

المؤلفون: Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset, Jérémy Boulay, Patrick Bultinck, Alexandre Faribault, Paul A. Johnson

المصدر: JOURNAL OF CHEMICAL PHYSICS

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), DIATOMIC-MOLECULES, Strongly Correlated Electrons (cond-mat.str-el), QUANTUM-MECHANICS, SEPARATED PAIR APPROXIMATION, General Physics and Astronomy, FOS: Physical sciences, CONFIGURATION-INTERACTION METHOD, Condensed Matter - Strongly Correlated Electrons, Chemistry, ANTISYMMETRIC PRODUCTS, Physics and Astronomy, ORBITAL EXPANSION, Physics - Chemical Physics, WAVE-FUNCTIONS, MATRIX RENORMALIZATION-GROUP, ELECTRON, Physical and Theoretical Chemistry, GENERALIZED PRODUCT FUNCTIONS, REDUCED DENSITY-MATRICES

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aad6b6b93a3089909a98af2de0b7783
https://pubmed.ncbi.nlm.nih.gov/35597662

المؤلفون: Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson

المساهمون: Agencia Estatal de Investigación

المصدر: Journal of the American Chemical Society, 2022, vol. 144, núm. 19, p. 8560-8575
Articles publicats (D-Q)
El Bakouri, Ouissam Szczepanik, Dariusz W. Jorner, Kjell Ayub, Rabia Bultinck, Patrick Solà i Puig, Miquel Ottosson, Henrik 2022 Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D? Journal of the American Chemical Society 144 19 8560 8575
DUGiDocs – Universitat de Girona
instname
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

مصطلحات موضوعية: INDEPENDENT CHEMICAL-SHIFTS, Molecular Conformation, Electrons, RING CURRENTS, SIGMA-AROMATICITY, Biochemistry, Physical Chemistry, Aromaticity (Chemistry), Catalysis, ORGANIC-PHOTOCHEMISTRY, Colloid and Surface Chemistry, Aromaticitat (Química), Química quàntica, AROMATICITY, Fysikalisk kemi, LOCAL, Organisk kemi, SPHERICAL AROMATICITY, Organic Chemistry, DELOCALIZATION, General Chemistry, Chemistry, EXCITED-STATE AROMATICITY, DENSITY, Quantum Theory, ELECTRON, Quantum chemistry, MOLECULAR-STRUCTURE

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68846d4395cc4a25037b0d18a48b9543
http://hdl.handle.net/10256/21205

المؤلفون: Laurent Lemmens, Xeno De Vriendt, Patrick Bultinck, Guillaume Acke

المصدر: JOURNAL OF CHEMICAL THEORY AND COMPUTATION

مصطلحات موضوعية: CURRENTS, Chemistry, Physics and Astronomy, COUPLED-CLUSTER, MOLECULAR INTEGRALS, HARTREE-FOCK THEORY, ELECTRON, Physical and Theoretical Chemistry, Computer Science Applications

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::573246f0408488c8c221a4202dead6e3
https://biblio.ugent.be/publication/8760342/file/8771316

المؤلفون: Henrik Ottosson, Ouissam El Bakouri, Dariusz Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::b58dcd482d8711a02e79ea001b878262
https://doi.org/10.26434/chemrxiv-2021-7qb90

المؤلفون: Daria, Tolstykh, Laurent, Lemmens, Stijn, De Baerdemacker, Dimitri, Van Neck, Patrick, Bultinck, Guillaume, Acke

المصدر: Journal of computational chemistryREFERENCES. 43(7)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid________::92c63b8c40fe8060f8f3a91b893f7fa9
https://pubmed.ncbi.nlm.nih.gov/34997762

المؤلفون: Christian Johannessen, Wouter A. Herrebout, Patrick Bultinck, Ewoud De Gussem, Kourosch Abbaspour Tehrani

المصدر: ACS Omega
ACS OMEGA
ACS Omega, Vol 4, Iss 9, Pp 14133-14139 (2019)

مصطلحات موضوعية: DERIVATIVES, General Chemical Engineering, Statistical validation, Combined use, Absolute configuration, General Chemistry, CIRCULAR-DICHROISM VCD, VALIDATION, Article, CHIRAL MOLECULES, Chemistry, NATURAL-PRODUCTS, Vibrational circular dichroism, Galantamine, medicine, GALANTHAMINE, Raman optical activity, DOCKING, Biological system, QD1-999, ABSOLUTE-CONFIGURATION ASSIGNMENT, medicine.drug

وصف الملف: application/pdf; pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21bdb508090bf2386070edc062bb833d
http://europepmc.org/articles/PMC6714543

المؤلفون: Xeno De Vriendt, Daria Van Hende, Stijn De Baerdemacker, Patrick Bultinck, Guillaume Acke

المصدر: JOURNAL OF CHEMICAL PHYSICS

مصطلحات موضوعية: Chemistry, General Physics and Astronomy, Physical and Theoretical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e315e9f8bacbf0170b08fdce3d2485e7
https://doi.org/10.1063/5.0092153

المؤلفون: Roy Aerts, Robin Van Echelpoel, Patrick Bultinck, Guillaume Acke, Tom Vermeyen, Jure Brence, Wouter A. Herrebout

المصدر: Physical chemistry, chemical physics
PHYSICAL CHEMISTRY CHEMICAL PHYSICS

مصطلحات موضوعية: INFRARED-SPECTRA, PREDICTION, General Physics and Astronomy, Machine learning, computer.software_genre, CLASSIFICATION, Spectral line, RAMAN, SYSTEMS, REGRESSION, Physical and Theoretical Chemistry, Mathematics, SPECTROSCOPY, IDENTIFICATION, business.industry, Physics, Absolute configuration, SHIFTS, Random forest, Identification (information), Chemistry, Physics and Astronomy, Yield (chemistry), SIMULATION, Vibrational circular dichroism, Feedforward neural network, Artificial intelligence, business, computer, Curse of dimensionality

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69417e4bd57fe62b32cbbe6ce18b8dcf
https://hdl.handle.net/10067/1802900151162165141

المؤلفون: Stijn De Baerdemacker, Paul A. Johnson, Patrick Bultinck, Marianne Gratton, Laurie Carrier, Samuel Cloutier, Charles-Émile Fecteau, Paul W. Ayers, Dimitri Van Neck, Peter A. Limacher, Frédéric Berthiaume

المصدر: JOURNAL OF CHEMICAL PHYSICS

مصطلحات موضوعية: General Physics and Astronomy, FOS: Physical sciences, 010402 general chemistry, 01 natural sciences, Schrödinger equation, symbols.namesake, Condensed Matter - Strongly Correlated Electrons, Quantum mechanics, Physics - Chemical Physics, 0103 physical sciences, Physical and Theoretical Chemistry, Physics::Chemical Physics, Wave function, Ansatz, Chemical Physics (physics.chem-ph), 010304 chemical physics, Geminal, Electronic correlation, Strongly Correlated Electrons (cond-mat.str-el), Configuration interaction, 0104 chemical sciences, Chemistry, Physics and Astronomy, symbols, Ground state, Hamiltonian (quantum mechanics)

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a481a91af40abea1f93a73888367a19
https://pubmed.ncbi.nlm.nih.gov/32933287

المؤلفون: Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen, Patrick Bultinck, Paul W. Ayers, Farnaz Heidar-Zadeh

المصدر: JOURNAL OF CHEMICAL PHYSICS

مصطلحات موضوعية: FRONTIER-ELECTRON THEORY, General Physics and Astronomy, DENSITY-FUNCTIONAL THEORY, AXIOMATIC APPROACH, ENERGY, Chemistry, ALANINE DIPEPTIDE, MOLECULES, NUMBER, Physics and Astronomy, SHAPE FUNCTION, INFORMATION-THEORY, Physical and Theoretical Chemistry, PARTICLE

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6ae4a90c37629f781541b81d12c9fb4
https://doi.org/10.1063/5.0089466

المؤلفون: Paul A. Johnson, Stijn De Baerdemacker, Peter A. Limacher, Taewon David Kim, Patrick Bultinck, Farnaz Heidar-Zadeh, Paul W. Ayers, Michael Richer, Ramón Alain Miranda-Quintana, Dimitri Van Neck

المصدر: COMPUTATIONAL AND THEORETICAL CHEMISTRY

مصطلحات موضوعية: REDUCED, DIATOMIC-MOLECULES, SEPARATED PAIR APPROXIMATION, Antisymmetrized product of geminals, 01 natural sciences, Biochemistry, CONFIGURATION-INTERACTION METHOD, Many-body problem, Theoretical physics, Quantum mechanics, 0103 physical sciences, Composite quantum particles, ANTISYMMETRIZED PRODUCT, NONORTHOGONAL GEMINALS, GENERALIZED, Physics::Chemical Physics, Physical and Theoretical Chemistry, 010306 general physics, Wave function, Boson, 010304 chemical physics, Geminal, QUANTUM-MECHANICS, Chemistry, Electron pair, Antisymmetrized geminal power, Condensed Matter Physics, Physics and Astronomy, quasiparticles, Product (mathematics), Symmetry breaking and restoration, ELECTRON CORRELATION, Noncanonical, COMPOSITE-PARTICLES, MANY-BODY PROBLEM, DENSITY-MATRICES

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9382c26d321e43cb4e862757e2fb282b
https://doi.org/10.1016/j.comptc.2017.05.010

المؤلفون: Dirk Volkmer, Björn Bredenkötter, Katharina Knippen, Kunihisa Sugimoto, Patrick Bultinck, Wouter A. Herrebout, Lisa Kanschat, Tom Vermeyen, Maryana Kraft

المصدر: Journal of the Chemical Society : Dalton transactions
Dalton Transactions : an international journal of inorganic chemistry

مصطلحات موضوعية: Materials science, Triazole, Absolute configuration, chemistry.chemical_element, Manganese, Crystal structure, Inorganic Chemistry, chemistry.chemical_compound, Crystallography, Chemistry, Enantiopure drug, chemistry, Molecule, Metal-organic framework, ddc:530, Linker

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f8c1c9cbb3cb826a4849575ab8c421d
https://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/81990

المؤلفون: Christian Johannessen, Roy Aerts, Patrick Bultinck, Jonathan Bogaerts, Filip Desmet, Wouter A. Herrebout

المصدر: Physical chemistry, chemical physics

مصطلحات موضوعية: Materials science, Magnetic Resonance Spectroscopy, Optical Rotation, medicine.medical_treatment, General Physics and Astronomy, Dihydroartemisinin, 010402 general chemistry, Spectrum Analysis, Raman, 01 natural sciences, chemistry.chemical_compound, medicine, Physical and Theoretical Chemistry, Spectroscopy, 010405 organic chemistry, Circular Dichroism, Physics, Absolute configuration, Diastereomer, Artemisinins, 0104 chemical sciences, Chemistry, chemistry, Artesunate, Vibrational circular dichroism, Physical chemistry, Density functional theory, Raman optical activity

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6bda5782ccc2e1c7cfa0eed23db2847
https://hdl.handle.net/10067/1706070151162165141