المؤلفون: Piotr Matczak

المصدر: Crystals, Vol 15, Iss 1, p 52 (2025)

مصطلحات موضوعية: hydrogenase models, quantum chemical topology, Fe–Fe bond, Fe–S bond, ligand effect, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2073-4352/15/1/52; https://doaj.org/toc/2073-4352

URL الوصول: https://doaj.org/article/942f28ccaff24dc48e35eb4a8e9df4f8

المؤلفون: Michele Orza, Francesco F. Summa, Riccardo Zanasi, Guglielmo Monaco

المصدر: Molecules, Vol 29, Iss 18, p 4502 (2024)

مصطلحات موضوعية: Lorentz force density, quantum chemical topology, topological index, Poincaré–Hopf theorem, vector field, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/18/4502; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/3faa6367ddc04f959fdfc12d17e780dd

المؤلفون: Alina F. Saifina, Sergey V. Kartashov, Liliya F. Saifina, Robert R. Fayzullin

المصدر: IUCrJ, Vol 10, Iss 5, Pp 584-602 (2023)

مصطلحات موضوعية: bond theory, charge transfer, force-field pseudoatom, quantum chemical topology, quantum crystallography, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: http://scripts.iucr.org/cgi-bin/paper?S2052252523007108; https://doaj.org/toc/2052-2525

URL الوصول: https://doaj.org/article/18d2eaf3a0d24d8e977a1e332b204755

المؤلفون: Racioppi, Stefano, 1990, Rahm, Martin, 1982

المصدر: Chemistry - A European Journal Electronegativity of atoms in molecules. 27(72):18156-18167

مصطلحات موضوعية: chemical bonding, molecular orbital theory, quantum chemical topology, pK prediction a, energy decomposition analysis

وصف الملف: electronic

URL الوصول: https://research.chalmers.se/publication/527110
https://research.chalmers.se/publication/527110/file/527110_Fulltext.pdf

المؤلفون: Fabio Falcioni, Sophie Bennett, Pallas Stroer-Jarvis, Paul L. A. Popelier

المصدر: Molecules, Vol 29, Iss 5, p 1043 (2024)

مصطلحات موضوعية: Relative Energy Gradient (REG), molecular balances, quantum chemical topology (QCT), QTAIM, IQA, DFT, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/5/1043; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/a7c407d456a6466e9fc77c412680b0ba

المؤلفون: Zapata Acevedo, Cesar

المساهمون: Popelier, Paul

مصطلحات موضوعية: 541, pantothenate synthetase, iqa, aromatase, quantum theory of atoms in molecules, ns5b, quantum chemical topology, fragment-based drug design, qct, qtaim, interacting quantum atoms, protein active sites

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.825673

المؤلفون: Mills, Matthew JL, Sale, Kenneth L, Simmons, Blake A, Popelier, Paul LA

المصدر: Journal of Computational Chemistry. 38(29)

مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, quantum chemical topology, quantum theory of atoms in molecules, blender, molecular graphics, visualization, Physical Chemistry (incl. Structural), Nanotechnology, Chemical Physics, Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/18n454gq
https://escholarship.org/content/qt18n454gq/qt18n454gq.pdf

المؤلفون: Maxwell, Peter

المساهمون: Popelier, Paul

مصطلحات موضوعية: 541, Topological atoms, Energy partitioning, FFLUX, Quantum Chemical Topology (QCT), Kriging machine learning, Interacting Quantum Atoms (IQA), Force field

URL الوصول: https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.727977

المؤلفون: Benjamin C. B. Symons, Dominic J. Williamson, Campbell M. Brooks, Alex L. Wilson, Prof. Paul L. A. Popelier

المصدر: ChemistryOpen, Vol 8, Iss 5, Pp 560-570 (2019)

مصطلحات موضوعية: quantum chemical topology (QCT), steric effects, van der Waals complexes, interacting quantum atoms (IQA), short-range repulsion potential, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2191-1363

URL الوصول: https://doaj.org/article/e71f38f0988e416480dac3d34caa40d2

المؤلفون: César A. Zapata-Acevedo, Paul L. A. Popelier

المصدر: Pharmaceuticals, Vol 15, Iss 10, p 1237 (2022)

مصطلحات موضوعية: interacting quantum atoms, quantum chemical topology, quantum theory of atoms in molecules, fragment-based drug design, NS5B, hepatitis C virus, Medicine, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1424-8247/15/10/1237; https://doaj.org/toc/1424-8247

URL الوصول: https://doaj.org/article/0d6c9a4c55c1449ba3c6f657ad690781

المؤلفون: Griffiths, Mark

المساهمون: Popelier, Paul

مصطلحات موضوعية: 542, pKa prediction, Ligand Design, Quantum chemical topology, heterocyclic rings

URL الوصول: http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.607071

المؤلفون: Mills, Matthew

المساهمون: Popelier, Paul

مصطلحات موضوعية: 006.31, Multipole Moment, Atoms in Molecules, Quantum Chemical Topology, Force Field, Polarisation, Machine Learning

URL الوصول: http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.553432

المؤلفون: Harding, Alexander

المساهمون: Popelier, Paul

مصطلحات موضوعية: 615, Quantum Chemical Topology, Atoms in Molecules, pka, toxicity, mutagenicity, genotoxicity, bond length, ab initio, phenols, carboxylic acids, anilines, cross validation

URL الوصول: http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.532187

المؤلفون: Hughes, Zak, Ren, E., Thacker, J.C.R., Symons, B.C.B., Silva, A.F., Popelier, P.L.A.

مصطلحات موضوعية: Molecular dynamics, Machine learning, Quantum chemical topology, Water simulation, Multipole moments

الاتاحة: http://hdl.handle.net/10454/17932

المؤلفون: Giovanna Bruno, Giovanni Macetti, Leonardo Lo Presti, Carlo Gatti

المصدر: Molecules, Vol 25, Iss 15, p 3537 (2020)

مصطلحات موضوعية: spin density, topology, quantum chemical topology, spin density critical points, spin maxima and minima joining paths, molecular spin graph, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/25/15/3537; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/621a856ee920415e9797dbad57df75a3

المؤلفون: Ibon Alkorta, Arnaldo F. Silva, Paul L. A. Popelier

المصدر: Molecules, Vol 25, Iss 11, p 2674 (2020)

مصطلحات موضوعية: Relative Energy Gradient (REG), Interacting Quantum Atoms (IQA), Quantum Chemical Topology (QCT), electron correlation, halogen bonding, Møller-Plesset (MP), Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/25/11/2674; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/78a1b42ea3f3492b819ed243b087d014

المؤلفون: Thacker, J.C.R., Wilson, A.L., Hughes, Zak, Burn, M.J., Maxwell, P.I., Popelier, P.L.A.

مصطلحات موضوعية: Machine learning, Quantum chemical topology, QCT, Force field, Peptide, QTAIM, Kriging, FFLUX

الاتاحة: http://hdl.handle.net/10454/15726

المؤلفون: Carlo Gatti

المصدر: Acta crystallographica. Section B, Structural crystallography and crystal chemistry (Online) 76 (2020): 724–726. doi:10.1107/S2052520620012895
info:cnr-pdr/source/autori:Gatti C./titolo:Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations/doi:10.1107%2FS2052520620012895/rivista:Acta crystallographica. Section B, Structural crystallography and crystal chemistry (Online)/anno:2020/pagina_da:724/pagina_a:726/intervallo_pagine:724–726/volume:76

مصطلحات موضوعية: Chemical process, Quantum Chemical Topology, Computer program, Force density, Chemistry, Metals and Alloys, Orbita-free DFT, Electron, Classical and quantum forces, Crystals, Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Section (fiber bundle), Classical mechanics, Path (graph theory), Materials Chemistry, Electron densities, Quantum Crystallography, Multipole expansion, Quantum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88f9bbe0e3a55f419966a93bddc4533b
https://doi.org/10.1107/s2052520620012895

المؤلفون: Rika Tandiana, Carine Clavaguéra, Nguyen-Thi Van-Oanh

المساهمون: Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)

المصدر: Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2021, 140 (8), pp.118. ⟨10.1007/s00214-021-02821-1⟩

مصطلحات موضوعية: Electron density, Gold nanoparticle, Population, 02 engineering and technology, 010402 general chemistry, Topology, DFT, 01 natural sciences, symbols.namesake, Non covalent interactions, Adsorption, Non-covalent interactions, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Reactivity (chemistry), Molecular orbital, Physical and Theoretical Chemistry, education, chemistry.chemical_classification, education.field_of_study, Quantum Chemical Topology, 021001 nanoscience & nanotechnology, Electron localization function, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry, symbols, van der Waals force, 0210 nano-technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83f899b12869eed14ef4d46f212dea26
https://doi.org/10.1007/s00214-021-02821-1

المؤلفون: Julien Pilmé, Paul Fleurat-Lessard, Johanna Klein

المساهمون: Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Moléculaire de l'Université de Bourgogne [Dijon] (ICMUB), Centre National de la Recherche Scientifique (CNRS)-Université de Bourgogne (UB)-Institut de Chimie du CNRS (INC)

المصدر: Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 2021, ⟨10.1002/jcc.26504⟩

مصطلحات موضوعية: Water dimer, Quantum Chemical Topology, Materials science, 010304 chemical physics, Hydrogen bond, Intermolecular force, General Chemistry, Interaction energy, 010402 general chemistry, Topology, 01 natural sciences, electrophile, 0104 chemical sciences, Computational Mathematics, electron localization function, Intramolecular force, 0103 physical sciences, [CHIM]Chemical Sciences, Molecule, Chemical Reactivity, Frontier Molecular Orbital Theory, [INFO]Computer Science [cs], Reactivity (chemistry), nucleophile, Topology (chemistry)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be96dacd6cd2c57f417ccb57f142fdac
https://pubmed.ncbi.nlm.nih.gov/33660292