Number of the records: 1
Quantum Crystallography: Current Developments and Future Perspectives
Title statement Quantum Crystallography: Current Developments and Future Perspectives / aut. Alessandro Genoni, Lukáš Bučinský, Nicolas Claiser, Julia Contreras-Garcia, Birger Dittrich, Paulina M Dominiak, Enrique Espinosa, Carlo Gatti, Paolo Giannozzi, Jean-Michel Gillet, Dylan Jayatilaka, Piero Macchi, Anders Madsen, Lou Massa, Cherif F Matta, Kenneth M. Merz, Philip N. H Nakashima, Holger Ott, Ulf Ryde, Karlheinz Schwarz, Marek Sierka, Simon Grabowsky Main entry-name Genoni, Alessandro (Author) Another responsib. Bučinský, Lukáš, 1981- Z1 (Author) - FCHPT Oddelenie chemickej fyziky Claiser, Nicolas (Author) Contreras-Garcia, Julia (Author) Dittrich, Birger (Author) Dominiak, Paulina M. (Author) Espinosa, Enrique (Author) Gatti, Carlo (Author) Giannozzi, Paolo (Author) Gillet, Jean-Michel (Author) Jayatilaka, Dylan (Author) Macchi, Piero (Author) Madsen, Anders, O. (Author) Massa, Lou (Author) Matta, Cherif F. (Author) Merz, Kenneth M., Jr. (Author) Nakashima, Philip N. H. (Author) Ott, Holger (Author) Ryde, Ulf (Author) Schwarz, Karlheinz (Author) Sierka, Marek (Author) Grabowsky, Simon (Author) In Chemistry - A European Journal. -- ISSN 0947-6539. -- Vol. 24, iss. 43 (2018), s. 10881-10905 Language English Document kind RBX - článok z periodika Category ADC - Scientific titles in foreign carented magazines and noticed year-books Category (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Year 2018 Citations [1] 2018: OUTEIRAL, Carlos - VINCENT, Mark A. - MARTIN PENDAS, Angel - POPELIER, Paul L. A. Revitalizing the concept of bond order through delocalization measures in real space. In CHEMICAL SCIENCE, 2018, vol. 9, no. 25, pp. 5517-5529. ISSN 2041-6520. [1] 2018: GENONI, Alessandro - FRANCHINI, Davide - PIERACCINI, Stefano - SIRONI, Maurizio. X-ray Constrained Spin-Coupled Wavefunction: a New Tool to Extract Chemical Information from X-ray Diffraction Data. In CHEMISTRY-A EUROPEAN JOURNAL, 2018, vol. 24, no. 58, pp. 15507-15511. ISSN 0947-6539. [1] 2018: MEYER, Benjamin - GENONI, Alessandro. Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks. In JOURNAL OF PHYSICAL CHEMISTRY A, 2018, vol. 122, no. 45, pp. 8965-8981. ISSN 1089-5639. [1] 2019: LUEBBEN, Jens - WANDTKE, Claudia M. - HUEBSCHLE, Christian B. - RUF, Michael - SHELDRICK, George M. - DITTRICH, Birger. Aspherical scattering factors for SHELXL model, implementation and application. In ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2019, vol. 75, no., pp. 50-62. ISSN 2053-2733. [1] 2019: MEYER, Benjamin - BARTHEL, Senja - MACE, Amber - VANNAY, Laurent - GUILLOT, Benoit - SMIT, Berend - CORMINBOEUF, Clemence. DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure. In JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, vol. 10, no. 7, pp. 1482-1488. ISSN 1948-7185. [1] 2019: CALDARARU, Octav - MANZONI, Francesco - OKSANEN, Esko - LOGAN, Derek T. - RYDE, Ulf. Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. In ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY, 2019, vol. 75, no., pp. 368-380. ISSN 2059-7983. [1] 2019: FUGEL, Malte - MALASPINA, Lorraine A. - PAL, Rumpa - THOMAS, Sajesh P. - SHI, Ming W. - SPACKMAN, Mark A. - SUGIMOTO, Kunihisa - GRABOWSKY, Simon. Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent? In Chemistry A European Journal, 2019-05-07, 25, 26, pp. 6459-. ISSN 09476539. [1] 2019: FRANCHINI, Davide - GENONI, Alessandro - DAPIAGGI, Federico - PIERACCINI, Stefano - SIRONI, Maurizio. A valence bond description of the bromine halogen bond. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, vol. 119, no. 15, pp. ISSN 0020-7608. [1] 2019: KOFOED, Phillip Miguel - HOSER, Anna A. - DINESS, Frederik - CAPELLI, Silvia C. - MADSEN, Anders Ostergaard. X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems. In IUCRJ, 2019, vol. 6, no., pp. 558-571. ISSN 2052-2525. [1] 2019: KORLYUKOV, Alexander A. - NELYUBINA, Yulia, V. Quantum chemical methods in charge density studies from X-ray diffraction data. In RUSSIAN CHEMICAL REVIEWS, 2019, vol. 88, no. 7, pp. 677-716. ISSN 0036-021X. [1] 2019: MUNARRIZ, Julen - CALATAYUD, Monica - CONTRERAS-GARCIA, Julia. Valence-Shell Electron-Pair Repulsion Theory Revisited: An Explanation for Core Polarization. In CHEMISTRY-A EUROPEAN JOURNAL, 2019, vol., no., pp. ISSN 0947-6539. [1] 2019: CAO, Lili - BORNER, Melanie C. - BERGMANN, Justin - CALDARARU, Octav - RYDE, Ulf. Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum Refinement. In INORGANIC CHEMISTRY, 2019, vol. 58, no. 15, pp. 9672-9690. ISSN 0020-1669. [1] 2019: HOSHINO, Manabu - NAKANISHI-OHNO, Yoshinori - HASHIZUME, Daisuke. Inference-assisted intelligent crystallography based on preliminary data. In SCIENTIFIC REPORTS, 2019, vol. 9, no., pp. ISSN 2045-2322. [1] 2019: MASSA, Lou - KEITH, Todd - CHENG, Youji - MATTA, Cherif F. The kernel energy method applied to quantum theory of atoms in molecules energies of interacting quantum atoms. In CHEMICAL PHYSICS LETTERS, 2019, vol. 734, no., pp. ISSN 0009-2614. [1] 2019: TOLBORG, Kasper - IVERSEN, Bo B. Electron Density Studies in Materials Research. In CHEMISTRY-A EUROPEAN JOURNAL, 2019, vol., no., pp. ISSN 0947-6539. [1] 2019: CACHAU, Raul E. - ZHU, Jianghai - NICKLAUS, Marc C. The upcoming subatomic resolution revolution. In CURRENT OPINION IN STRUCTURAL BIOLOGY, 2019, vol. 58, no., pp. 53-58. ISSN 0959-440X. [1] 2019: KEIL, Helena - HELLSTROEM, Matti - STUECKL, Claudia - HERBST-IRMER, Regine - BEHLER, Jorg - STALKE, Dietmar. New Insights in the Catalytic Activity of Cobalt Orthophosphate Co-3(PO4)(2) from Charge Density Analysis. In CHEMISTRY-A EUROPEAN JOURNAL, 2019, vol., no., pp. ISSN 0947-6539. [1] 2020: VAN DER MAELEN, Juan F. - BRUGOS, Javier - GARCIA-ALVAREZ, Pablo - CABEZA, Javier A. Two octahedral sigma-borane metal (Mn-I and Ru-II) complexes containing a tripod kappa N-3,H,H-ligand: Synthesis, structural characterization, and theoretical topological study of the charge density. In JOURNAL OF MOLECULAR STRUCTURE, 2020, vol. 1201, no., pp. ISSN 0022-2860. [1] 2019: FUGEL, Malte - PONOMARENKO, Maksym, V - HESSE, Maxie F. - MALASPINA, Lorraine A. - KLEEMISS, Florian - SUGIMOTO, Kunihisa - GENONI, Alessandro - ROESCHENTHALER, Gerd-Volker - GRABOWSKY, Simon. Complementary bonding analysis of the N-Si interaction in pentacoordinated silicon compounds using quantum crystallography. In DALTON TRANSACTIONS, 2019, vol. 48, no. 43, pp. 16330-16339. ISSN 1477-9226. [1] 2019: MALASPINA, Lorraine A. - WIEDUWILT, Erna K. - BERGMANN, Justin - KLEEMISS, Florian - MEYER, Benjamin - RUIZ-LOPEZ, Manuel F. - PAL, Rumpa - HUPF, Emanuel - BECKMANN, Jens - PILTZ, Ross O. - EDWARDS, Alison J. - GRABOWSKY, Simon - GENONI, Alessandro. Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy. In JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, vol. 10, no. 22, pp. 6973-6982. ISSN 1948-7185. [1] 2020: DOS SANTOS, Leonardo H. R. Applications of charge-density analysis to the rational design of molecular materials: A mini review on how to engineer optical or magnetic crystals. In JOURNAL OF MOLECULAR STRUCTURE, 2020, vol. 1203, no., pp. ISSN 0022-2860. [1] 2020: GRYL, Marlena - OSTROWSKA, Katarzyna - BARQUERA-LOZADA, Jose Enrique - STADNICKA, Katarzyna M. Unveiling the Impact of Aggregation on Optical Anisotropy of Triazaacephenanthrylene Single Crystals. A Combined Quantum Crystallography and Conceptual Density Functional Theory Approach. In JOURNAL OF PHYSICAL CHEMISTRY A, 2020, vol. 124, no. 15, pp. 2931-2941. ISSN 1089-5639. [1] 2020: MANDAL, Suman K. - GUILLOT, Benoit - MUNSHI, Parthapratim. Electron density based analysis of N-H center dot center dot center dot O=C hydrogen bonds and electrostatic interaction energies in high-resolution secondary protein structures: insights from quantum crystallographic approaches. In CRYSTENGCOMM, 2020, vol. 22, no. 26, pp. 4363-4373. ISSN 1466-8033. [1] 2020: TSIRELSON, Vladimir - STASH, Adam. Orbital-free quantum crystallography: view on forces in crystals. In ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2020, vol. 76, no., pp. 769-778. [1] 2020: GATTI, Carlo. Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations. In ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2020, vol. 76, no., pp. 724-726. [1] 2020: SADJADI, SeyedAbdolreza - MATTA, Cherif F. - HAMILTON, Ian P. Bonding and metastability for Group 12 dications. In JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, vol., no., pp. ISSN 0192-8651. [1] 2021: TAKIGUCHI, Yuji - ONAMI, Yuika - HARAGUCHI, Tomoyuki - AKITSU, Takashiro. Crystallographic and Computational Electron Density of d(x2-y2) Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs. In MOLECULES, 2021, vol. 26, no. 3, pp. [1] 2021: SHTEINGOLTS, Sergey A. - STASH, Adam I. - TSIRELSON, Vladimir G. - FAYZULLIN, Robert R. Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, pi...pi and Reverse Electron Lone Pair...pi Interactions. In CHEMISTRY-A EUROPEAN JOURNAL, 2021, vol., no., pp. ISSN 0947-6539. [1] 2021: PENG, Ding - NAKASHIMA, Philip N. H. Measuring Density Functional Parameters from Electron Diffraction Patterns. In PHYSICAL REVIEW LETTERS, 2021, vol. 126, no. 17, pp. ISSN 0031-9007. [1] 2021: WANAT, Monika - MALINSKA, Maura - HOSER, Anna A. - WOZNIAK, Krzysztof. Further Validation of Quantum Crystallography Approaches. In MOLECULES, 2021, vol. 26, no. 12, pp. [1] 2021: GRUENE, Tim - HOLSTEIN, Julian J. - CLEVER, Guido H. - KEPPLER, Bernhard. Establishing electron diffraction in chemical crystallography. In NATURE REVIEWS CHEMISTRY, 2021, vol., no., pp. [1] 2021: FINZEL, Kati. Detailed analysis of deformation potentials with application in orbital-free density functional theory. In ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2021, vol. 77, no., pp. 458-466. [1] 2021: SAUNDERS, Lucy K. - PALLIPURATH, Anuradha R. - GUTMANN, Matthias J. - NOWELL, Harriott - ZHANG, Ningjin - ALLAN, David R. A quantum crystallographic approach to short hydrogen bonds. In CRYSTENGCOMM, 2021, vol., no., pp. [1] 2021: MILASINOVIC, Valentina - MOLCANOV, Kresimir - KRAWCZUK, Anna - BOGDANOV, Nikita E. - ZAKHAROV, Boris A. - BOLDYREVA, Elena, V - JELSCH, Christian - KOJIC-PRODIC, Biserka. Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure. In IUCRJ, 2021, vol. 8, no., pp. 644-654. ISSN 2052-2525. [1] 2021: WENGER, John S. - WANG, Xiaoping - JOHNSTONE, Timothy C. H-Atom Assignment and Sb-O Bonding of [Mes(3)SbOH][O3SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement. In INORGANIC CHEMISTRY, 2021, vol. 60, no. 21, pp. 16048-16052. ISSN 0020-1669. [1] 2021: KRAWCZUK, Anna. Crystallography meets orbital-free DFT two-pronged approach towards chemical bonding characteristics in chemical bonding analysis. In ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2021, vol. 77, no., pp. 932-933. [1] 2021: KLEEMISS, Florian - PUYLAERT, Pim - DUVINAGE, Daniel - FUGEL, Malte - SUGIMOTO, Kunihisa - BECKMANN, Jens - GRABOWSKY, Simon. Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments. In ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2021, vol. 77, no., pp. 892-905. [1] 2022: AZZOUZ, Lahcene - HALIT, Mohamed - DENAWI, Hassan - CHARIFI, Zoulikha - BAAZIZ, Hakim - RERAT, Michel - MATTA, Cherif F. RbCeX2 Crystal (X = S, Se, Te): Pressure-Induced Spin-Selective Gapless Transition and Response Properties. In JOURNAL OF ALLOYS AND COMPOUNDS, 2022, vol. 898, no., pp. ISSN 0925-8388. [1] 2021: TAKIGUCHI, Y. - AKITSU, T. Crystallographic and Computational Electron Density of d(x2-y2) Orbitals of Azo-Schiff Base Metal Complexes Using Conventional Programs. In ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2021, vol. 77, no., pp. C903-C903. ISSN 2053-2733. [1] 2022: SHTEINGOLTS, Sergey A. - STASH, Adam, I - TSIRELSON, Vladimir G. - FAYZULLIN, Robert R. Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields. In CHEMISTRY-A EUROPEAN JOURNAL, 2022, vol., no., pp. ISSN 0947-6539. [1] 2022: LEHERTE, Laurence - BODART, Laurie - WOUTERS, Johan - VERCAUTEREN, Daniel P. Description of non-covalent interactions in benzyl chalcocyanate crystals from smoothed Cromer-Mann electron density distribution functions. In: JOURNAL OF PHYSICS-CONDENSED MATTER, 2022, vol. 34, no. 49, pp. ISSN 0953-8984. [1] 2022: HILL, Nathan D.D. - LILIENTHAL, Elaura - BENDER, Christopher O. - BOERÉ, René T. Accurate Crystal Structures of Cinf12/infHinf9/infCN, Cinf12/infHinf8/inf(CN)inf2/inf, and Cinf16/infHinf11/infCN Valence Isomers Using Nonspherical Atomic Scattering Factors. In: Journal of Organic Chemistry, 2022-12-16, 87, 24, pp. 16213-16229. ISSN 00223263. [1] 2022: KUMAR, Anil - MOHANTY, Biswajit - MUNSHI, Parthapratim. Probing Diversity in Binding Affinities of Polymorphs of an Anticancer Agent against Human γ-Enolase: A Quantum Crystallographic Perspective. In: Crystal Growth and Design, 2022-01-01, pp. ISSN 15287483. [1] 2022: ADDIEGO, Christopher - GAO, Wenpei - HUYAN, Huaixun - PAN, Xiaoqing. Probing charge density in materials with atomic resolution in real space. In: Nature Reviews Physics, 2022-01-01, pp. [1] 2023: WIEDUWIL, Erna K. - BOTO, Roberto A. - MACETTI, Giovanni - LAPLAZA, Ruben - CONTRERAS-GARCIA, Julia - GENONI, Alessandro. Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses. In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, vol., no., pp. ISSN 1549-9618. [1] 2023: SAIFINA, Alina F. - KARTASHOV, Sergey V. - STASH, Adam I. - TSIRELSON, Vladimir G. - FAYZULLIN, Robert R. Unified Picture of Interatomic Interactions, Structures, and Chemical Reactions by Means of Electrostatic and Kinetic Force Density Fields: Appel?s Salt and Its Ion Pairs. In: CRYSTAL GROWTH & DESIGN, 2023, vol. 23, no. 4, pp. 3002-3018. ISSN 1528-7483. 
article
Number of the records: 1