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J

Jacques K. Desmarais

University of Turin

16H-index
70Paper Count
977Citation Count
Published Papers 28
Publication Date
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Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-02-25
err0
PREAI
errAmbrogio, Giacomo; Dona, Lorenzo; Desmarais, Jacques K.; Ribaldone, Chiara; Spiga, Filippo; Civalleri, Bartolomeo
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The Electron-Density Distribution of UCl4 and Its Topology from X-ray Diffraction
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2024-11-11
err0
PREAI
errCossard, Alessandro; Gianopoulos, Christopher G.; Desmarais, Jacques K.; Casassa, Silvia; Gatti, Carlo; Erba, Alessandro; Pinkerton, A. Alan
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Generalized Kohn-Sham approach for the electronic band structure of spin-orbit coupled materials
errPHYSICAL REVIEW MATERIALS
IF3.4
err2024-01-16
err3
errOAAI
errDesmarais, Jacques K.; Ambrogio, Giacomo; Vignale, Giovanni; Erba, Alessandro; Pittalis, Stefano
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First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals
errPHYSICAL REVIEW B
IF3.7
err2023-06-28
err4
errOAAI
errDesmarais, Jacques K.; Kirtman, Bernard; Rerat, Michel
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Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-04-17
err1
errOAAI
errDesmarais, Jacques K.; De Frenza, Alessandro; Erba, Alessandro
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On the Optical Properties of Diamino-Pillared Graphene Architectures
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2023-03-29
err1
errOAAI
errPapasouli, Emilia; Desmarais, Jacques; Denawi, Hassan; Xenides, Demetrios; Klontzas, Emmanuel; Koukaras, Emmanuel N.; Otero, Nicolas; Karamanis, Panaghiotis
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Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-03-14
err4
errOAAI
errDesmarais, Jacques K.; Boccuni, Alberto; Flament, Jean-Pierre; Kirtman, Bernard; Erba, Alessandro
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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-12-11
err137
errOAAI
errErba, Alessandro; Desmarais, Jacques K.; Casassa, Silvia; Civalleri, Bartolomeo; Dona, Lorenzo; Bush, Ian J.; Searle, Barry; Maschio, Lorenzo; Edith-Daga, Loredana; Cossard, Alessandro; Ribaldone, Chiara; Ascrizzi, Eleonora; Marana, Naiara L.; Flament, Jean-Pierre; Kirtman, Bernard
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Role of spin currents on electron-electron interaction in the quantum spin Hall phase
errPHYSICAL REVIEW B
IF3.7
err2022-11-17
err7
errOAAI
errComaskey, William P.; Bodo, Filippo; Erba, Alessandro; Mendoza-Cortes, Jose L.; Desmarais, Jacques K.
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Spin current density functional theory of Weyl semimetals
errPHYSICAL REVIEW B
IF3.7
err2022-03-08
err13
PREAI
errBodo, Filippo; Desmarais, Jacques K.; Erba, Alessandro
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Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-21
err9
errOAAI
errDesmarais, Jacques K.; Erba, Alessandro; Flament, Jean-Pierre; Kirtman, Bernard
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Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-21
err5
errOAAI
errDesmarais, Jacques K.; Erba, Alessandro; Flament, Jean-Pierre; Kirtman, Bernard
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Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride
errMOLECULES
IF4.6
err2021-07-12
err12
errOAAI
errCossard, Alessandro; Casassa, Silvia; Gatti, Carlo; Desmarais, Jacques K.; Erba, Alessandro
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57Fe Mossbauer isomer shift of pure iron and iron oxides at high pressure-An experimental and theoretical study
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-06-01
err4
errOAAI
errDesmarais, Jacques K.; Bi, Wenli; Zhao, Jiyong; Hu, Michael H.; Alp, Esen; Tse, John S.
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Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-05-27
err23
errOAAI
errDesmarais, Jacques K.; Komorovsky, Stanislav; Flament, Jean-Pierre; Erba, Alessandro
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RETRACTION: Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories (Retraction of Vol 151, art no 074108, 2019)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-04-16
err0
PREAI
errDesmarais, Jacques K.; Flament, Jean-Pierre; Erba, Alessandro
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errSave
Adiabatic connection in spin-current density functional theory
errPHYSICAL REVIEW B
IF3.7
err2020-12-08
err20
errOAAI
errDesmarais, Jacques K.; Flament, Jean-Pierre; Erba, Alessandro
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Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects
errPHYSICAL REVIEW B
IF3.7
err2020-06-18
err29
errOAAI
errDesmarais, Jacques K.; Flament, Jean-Pierre; Erba, Alessandro
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Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation
errAPPLIED SURFACE SCIENCE
IF6.9
err2020-03-01
err54
PREAI
errElgengehi, Sara M.; El-Taher, Sabry; Ibrahim, Mahmoud A. A.; Desmarais, Jacques K.; El-Kelany, Khaled E.
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RETRACTED: Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories (Retracted article. See vol. 154, 2021)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-08-16
err7
errOAAI
errDesmarais, Jacques K.; Flament, Jean-Pierre; Erba, Alessandro
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
J
John S. Tse
H-index: 79 · Papers: 690
C
Carlo Gatti
H-index: 66 · Papers: 354
G
Giovanni Vignale
H-index: 62 · Papers: 533
B
Bartolomeo Civalleri
H-index: 58 · Papers: 245
B
Bernard Kirtman
H-index: 58 · Papers: 398
View more