المؤلفون: Alessandro Cossard, Silvia Casassa, Carlo Gatti, Jacques K. Desmarais, Alessandro Erba

المصدر: Molecules, Vol 26, Iss 14, p 4227 (2021)

مصطلحات موضوعية: chemical bonding, actinides, Topond program, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/26/14/4227; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/89d8eb8aad8c460591e015db02c3a893

المؤلفون: Davide Mitoli, Jefferson Maul, Alessandro Erba

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Physiology, Inorganic Chemistry, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, thus fully accounted, potential energy surface, including band shifts, fundamental mechanistic differences, density functional theory, vibrational configuration interaction, berry phase approach, 2 , principles anharmonic infrared, nuclear quantum effects, computed analytically via, raman vibrational spectra, order fermi resonance, vibrational spectra, order fermi, fermi resonance, anharmonic infrared, vibrational self, nuclear equation, computed numerically

Relation: https://figshare.com/articles/journal_contribution/First-Principles_Anharmonic_Infrared_and_Raman_Vibrational_Spectra_of_Materials_Fermi_Resonance_in_Dry_Ice/25029755

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c03372.s001
https://figshare.com/articles/journal_contribution/First-Principles_Anharmonic_Infrared_and_Raman_Vibrational_Spectra_of_Materials_Fermi_Resonance_in_Dry_Ice/25029755

المؤلفون: Alessandro Erba (5199497), Jacques K. Desmarais (6841559), Silvia Casassa (1735063), Bartolomeo Civalleri (1594207), Lorenzo Donà (7973792), Ian J. Bush (7877792), Barry Searle (14244203), Lorenzo Maschio (1371075), Loredana Edith-Daga (14244206), Alessandro Cossard (10136921), Chiara Ribaldone (10720854), Eleonora Ascrizzi (14244209), Naiara L. Marana (5865812), Jean-Pierre Flament (2338423), Bernard Kirtman (2006059)

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Ecology, Statistics, Computational Biology, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, solid state physics, solid state chemists, noteworthy applications reviewed, main developments made, density functional theory, last five years, e ., since, molecular quantum chemistry, many years, rich variety, previous release, peculiarity stems, many properties, linear combination, etc .), corresponding efficiency, correlation potential, broad community, better description, atomic orbitals

Relation: https://figshare.com/articles/journal_contribution/CRYSTAL23_A_Program_for_Computational_Solid_State_Physics_and_Chemistry/21707696

الاتاحة: https://doi.org/10.1021/acs.jctc.2c00958.s001

المؤلفون: Davide Mitoli, Jefferson Maul, Alessandro Erba

المصدر: Crystal Growth & Design. 23:3671-3680

مصطلحات موضوعية: Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, General Chemistry, Condensed Matter Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef51a9fdf1c0ea5f57b84ebd6709267f
https://doi.org/10.1021/acs.cgd.3c00104

المؤلفون: Jacques K. Desmarais, Alberto Boccuni, Jean-Pierre Flament, Bernard Kirtman, Alessandro Erba

المصدر: Journal of Chemical Theory and Computation. 19:1853-1863

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::814ca763a8872143bd92ee2f0835f715
https://doi.org/10.1021/acs.jctc.3c00088

المؤلفون: Jacques K. Desmarais (6841559), Alessandro Erba (5199497), Jean-Pierre Flament (2338423), Bernard Kirtman (2006059)

مصطلحات موضوعية: Biophysics, Molecular Biology, Neuroscience, Physiology, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, KS-DFT, spin-current, perturbation theory approach, density variables, HF, expression, 7 p elements, DFT, calculation, SOC, scalar-relativistic, Perturbation Theory Treatment, II, Kohn

Relation: https://figshare.com/articles/journal_contribution/Perturbation_Theory_Treatment_of_Spin_Orbit_Coupling_II_A_Coupled_Perturbed_Kohn_Sham_Method/15028748

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00460.s001

المؤلفون: Jacques K. Desmarais (6841559), Alessandro Erba (5199497), Jean-Pierre Flament (2338423), Bernard Kirtman (2006059)

مصطلحات موضوعية: Biophysics, Neuroscience, Physiology, Pharmacology, Ecology, Immunology, Hematology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, calculation, Double Perturbation Theory, electron fluctuation, SOC, perturbation theory approach, perturbation expansion, Perturbation Theory Treatment, UHF, term, SR, many-body Dirac equation, quasi-degenerate perturbation theory

Relation: https://figshare.com/articles/journal_contribution/Perturbation_Theory_Treatment_of_Spin_Orbit_Coupling_Part_I_Double_Perturbation_Theory_Based_on_a_Single-Reference_Initial_Approximation/15031803

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00343.s001

المؤلفون: Tim Walita, Alessandro Erba, John H. Castellanos, Nils Ole Tippenhauer

مصطلحات موضوعية: Secure Connected and Mobile Systems

Relation: https://figshare.com/articles/conference_contribution/Blind_Concealment_from_Reconstruction-based_Attack_Detectors_for_Industrial_Control_Systems_via_Backdoor_Attacks/24614643

الاتاحة: https://doi.org/10.60882/cispa.24614643.v1
https://figshare.com/articles/conference_contribution/Blind_Concealment_from_Reconstruction-based_Attack_Detectors_for_Industrial_Control_Systems_via_Backdoor_Attacks/24614643

المؤلفون: Alessandro Erba, Nils Ole Tippenhauer

مصطلحات موضوعية: Secure Connected and Mobile Systems

Relation: https://figshare.com/articles/conference_contribution/White-box_Concealment_Attacks_Against_Anomaly_Detectors_for_Cyber-Physical_Systems/24614652

الاتاحة: https://doi.org/10.60882/cispa.24614652.v1
https://figshare.com/articles/conference_contribution/White-box_Concealment_Attacks_Against_Anomaly_Detectors_for_Cyber-Physical_Systems/24614652

المؤلفون: Alessandro Erba, Matteo Ferrabone, Philippe Carbonniere, Michel Rérat, Roberto Dovesi, Jefferson Maul

مصطلحات موضوعية: Energy Research, Physical and Theoretical Chemistry, Computer Science Applications

Relation: url:https://www.openaccessrepository.it/communities/itmirror; https://www.openaccessrepository.it/record/91575

الاتاحة: https://www.openaccessrepository.it/record/91575
https://doi.org/10.1021/acs.jctc.9b00293

المؤلفون: Alessandro Erba, Jefferson Maul, Roberto Dovesi, Michel Rérat, Matteo Ferrabone, Philippe Carbonniere

مصطلحات موضوعية: Energy Research, Physical and Theoretical Chemistry, Computer Science Applications

Relation: url:https://www.openaccessrepository.it/communities/itmirror; https://www.openaccessrepository.it/record/91577

الاتاحة: https://www.openaccessrepository.it/record/91577
https://doi.org/10.1021/acs.jctc.9b00294

المؤلفون: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman

المساهمون: Dipartimento di Chimica, Università degli studi di Torino = University of Turin (UNITO), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), Dipartimento di Chimica IFM and NIS, Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry and Biochemistry [Santa Barbara], University of California [Santa Barbara] (UC Santa Barbara), University of California (UC)-University of California (UC)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::549f37fb18cf1695fada89b69495406e
https://hal.science/hal-03902668

المؤلفون: Alessandro Erba, Nils Ole Tippenhauer

المصدر: Proceedings of the 38th Annual Computer Security Applications Conference.

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::217595760645a677e97f3077052d463d
https://doi.org/10.1145/3564625.3564633

المؤلفون: Jacques K. Desmarais, Alessandro Erba, Yuanming Pan, Bartolomeo Civalleri, John S. Tse

المساهمون: Jacques K. Desmarai, Alessandro Erba, Yuanming Pan, Bartolomeo Civalleri, John S. Tse

Relation: info:eu-repo/semantics/altIdentifier/pmid/35302818; info:eu-repo/semantics/altIdentifier/wos/WOS:000786418300006; volume:128; issue:9; firstpage:099702; lastpage:099710; numberofpages:9; journal:PHYSICAL REVIEW LETTERS; https://hdl.handle.net/2318/1888523

الاتاحة: https://hdl.handle.net/2318/1888523
https://doi.org/10.1103/PhysRevLett.128.099702

المؤلفون: Filippo Bodo, Jacques K. Desmarais, Alessandro Erba

المساهمون: Filippo Bodo, Jacques K. Desmarai, Alessandro Erba

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000771559400005; volume:105; issue:12 - Article Number: 125108; firstpage:1; lastpage:6; numberofpages:6; journal:PHYSICAL REVIEW. B; https://hdl.handle.net/2318/1888528; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85126478126

الاتاحة: https://hdl.handle.net/2318/1888528
https://doi.org/10.1103/PhysRevB.105.125108

المؤلفون: William P. Comaskey, Filippo Bodo, Alessandro Erba, Jose L. Mendoza-Cortes, Jacques K. Desmarais

المساهمون: William P. Comaskey, Filippo Bodo, Alessandro Erba, Jose L. Mendoza-Corte, Jacques K. Desmarais

Relation: volume:106; issue:20; firstpage:1; lastpage:1000; numberofpages:1000; journal:PHYSICAL REVIEW. B; https://hdl.handle.net/2318/1888520

الاتاحة: https://hdl.handle.net/2318/1888520
https://doi.org/10.1103/PhysRevB.106.L201109

المؤلفون: Alessandro Erba, Anne Müller, Nils Ole Tippenhauer

مصطلحات موضوعية: Secure Connected and Mobile Systems

Relation: https://figshare.com/articles/conference_contribution/Security_Analysis_of_Vendor_Implementations_of_the_OPC_UA_Protocol_for_Industrial_Control_Systems/24614457

الاتاحة: https://doi.org/10.60882/cispa.24614457.v1
https://figshare.com/articles/conference_contribution/Security_Analysis_of_Vendor_Implementations_of_the_OPC_UA_Protocol_for_Industrial_Control_Systems/24614457

المؤلفون: Maurizio Destefanis, Corentin Ravoux, Alessandro Cossard, Alessandro Erba

المصدر: Minerals; Volume 9; Issue 1; Pages: 16

مصطلحات موضوعية: elasticity, density functional theory, thermal effects, anharmonicity

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/min9010016

الاتاحة: https://doi.org/10.3390/min9010016

المؤلفون: Raymond G. Schireman, Jefferson Maul, Alessandro Erba, Michael T. Ruggiero

المصدر: Journal of chemical theory and computation. 18(7)

مصطلحات موضوعية: Models, Molecular, Motion, Ice, Physical and Theoretical Chemistry, Protons, Vibration, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f990dff1056dec495ad8a3d80315184
https://pubmed.ncbi.nlm.nih.gov/35737003

المؤلفون: Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Carlo Gatti, Alessandro Cossard

المصدر: The Journal of Physical Chemistry Letters
The journal of physical chemistry letters 12 (2021): 1862–1868. doi:10.1021/acs.jpclett.1c00100
info:cnr-pdr/source/autori:Cossard A.; Desmarais J.K.; Casassa S.; Gatti C.; Erba A./titolo:Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals/doi:10.1021%2Facs.jpclett.1c00100/rivista:The journal of physical chemistry letters/anno:2021/pagina_da:1862/pagina_a:1868/intervallo_pagine:1862–1868/volume:12

مصطلحات موضوعية: Periodic systems, Letter, Materials science, Atoms in molecules, Charge density, 02 engineering and technology, Actinide, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Cocrystal, Electric charge, Charge density analysis, 0104 chemical sciences, Crystal, Actinide compounds, QTAIM, Chemical bond, Quantum mechanics, General Materials Science, Physical and Theoretical Chemistry, 0210 nano-technology, Topology (chemistry)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d0d8f840d3cedb38098a1ed18c44dbc
https://doi.org/10.1021/acs.jpclett.1c00100