Search Results - "Jacques, K"

Spin Currents via the Gauge Principle for Meta-Generalized Gradient Exchange-Correlation Functionals by Desmarais, Jacques K, Maul, Jefferson, Civalleri, Bartolomeo, Erba, Alessandro, Vignale, Giovanni, Pittalis, Stefano

“…The prominence of density functional theory in the field of electronic structure computation stems from its ability to usefully balance accuracy and…”
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Electron Localization Function for Noncollinear Spins by Desmarais, Jacques K, Vignale, Giovanni, Bencheikh, Kamel, Erba, Alessandro, Pittalis, Stefano

“…Understanding of bonding is key to modeling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron…”
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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry by Erba, Alessandro, Desmarais, Jacques K., Casassa, Silvia, Civalleri, Bartolomeo, Donà, 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

“…The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state…”
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Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals by Cossard, Alessandro, Desmarais, Jacques K, Casassa, Silvia, Gatti, Carlo, Erba, Alessandro

“…The nature of chemical bonding in actinide compounds (molecular complexes and materials) remains elusive in many respects. A thorough analysis of their…”
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Fundamental Role of Fock Exchange in Relativistic Density Functional Theory by Desmarais, Jacques K, Flament, Jean-Pierre, Erba, Alessandro

“…We perform a formal analysis of relativistic density functional theory for the treatment of spin–orbit coupling (SOC), noncollinear magnetization (NCM), and…”
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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 by Cossard, Alessandro, Casassa, Silvia, Gatti, Carlo, Desmarais, Jacques K, Erba, Alessandro

“…The chemistry of -electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful…”
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Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method by Desmarais, Jacques K, Erba, Alessandro, Flament, Jean-Pierre, Kirtman, Bernard

“…A noncanonical coupled perturbed Kohn–Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment of spin–orbit coupling (SOC) is provided. We take the…”
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Perturbation Theory Treatment of Spin–Orbit Coupling. III: Coupled Perturbed Method for Solids by Desmarais, Jacques K., Boccuni, Alberto, Flament, Jean-Pierre, Kirtman, Bernard, Erba, Alessandro

“…A previously proposed noncanonical coupled-perturbed Kohn–Sham density functional theory (KS-DFT)/Hartree–Fock (HF) treatment for spin–orbit coupling is here…”
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Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO by Desmarais, Jacques K., Erba, Alessandro, Pan, Yuanming, Civalleri, Bartolomeo, Tse, John S.

“…We study pressure-induced isostructural electronic phase transitions in the prototypical mixed valence and strongly correlated material EuO using the…”
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TIM3 Mediates T Cell Exhaustion during Mycobacterium tuberculosis Infection by Jayaraman, Pushpa, Jacques, Miye K, Zhu, Chen, Steblenko, Katherine M, Stowell, Britni L, Madi, Asaf, Anderson, Ana C, Kuchroo, Vijay K, Behar, Samuel M

“…While T cell immunity initially limits Mycobacterium tuberculosis infection, why T cell immunity fails to sterilize the infection and allows recrudescence is…”
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Desmarais et al. Reply by Desmarais, Jacques K, Erba, Alessandro, Pan, Yuanming, Civalleri, Bartolomeo, Tse, John S

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Perturbation Theory Treatment of Spin–Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation by Desmarais, Jacques K, Erba, Alessandro, Flament, Jean-Pierre, Kirtman, Bernard

“…We develop a perturbation theory for solving the many-body Dirac equation within a given relativistic effective-core potential approximation. Starting from a…”
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Adsorption of Indigo Carmine from Aqueous Solution by Chitosan and Chitosan/Activated Carbon Composite: Kinetics, Isotherms and Thermodynamics Studies by Fatombi, Jacques K., Idohou, Esta A., Osseni, Sèmiyou A., Agani, Ignace, Neumeyer, David, Verelst, Marc, Mauricot, Robert, Aminou, Taofiki

“…Activated carbon (AC) obtained from peanut shell, chitosan (CH) obtained from crab shell, and prepared chitosan/ activated carbon (CH/AC) composite were…”
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Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe2 by Boccuni, Alberto, Peluzo, Bárbara Maria Teixeira Costa, Bodo, Filippo, Ambrogio, Giacomo, Maul, Jefferson, Mitoli, Davide, Vignale, Giovanni, Pittalis, Stefano, Kraka, Elfi, Desmarais, Jacques K., Erba, Alessandro

“…The Rashba spin splitting in uniaxial, inversion-asymmetric materials has attracted considerable interest for spintronic applications. The most widely used…”
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Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 by Boccuni, Alberto, Peluzo, Bárbara Maria Teixeira Costa, Bodo, Filippo, Ambrogio, Giacomo, Maul, Jefferson, Mitoli, Davide, Vignale, Giovanni, Pittalis, Stefano, Kraka, Elfi, Desmarais, Jacques K, Erba, Alessandro

“…The Rashba spin splitting in uniaxial, inversion-asymmetric materials has attracted considerable interest for spintronic applications. The most widely used…”
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Removal of atrazine from aqueous solutions onto a magnetite/chitosan/activated carbon composite in a fixed-bed column system: optimization using response surface methodology by Agani, Ignace, Fatombi, Jacques K, Osseni, Sèmiyou A, Idohou, Esta A, Neumeyer, David, Verelst, Marc, Mauricot, Robert, Aminou, Taofiki

“…In this study, a magnetite/chitosan/activated carbon (MCHAC) composite is proposed as an efficient adsorbent for the removal of atrazine from aqueous…”
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Early onset of neurological features differentiates two outbreaks of Lassa fever in Ebonyi state, Nigeria during 2017-2018 by Chika-Igwenyi, Nneka M, Harrison, Rebecca E, Psarra, Christina, Gil-Cuesta, Julita, Gulamhusein, Maria, Onwe, Emeka O, Onoh, Robinson C, Unigwe, Uche S, Ajayi, Nnennaya A, Nnadozie, Ugochukwu U, Ojide, Chiedozie K, Nwidi, Damian U, Ezeanosike, Obumneme, Sampson, Emeka, Adeke, Azuka S, Ugwu, Collins N, Anebonam, Uchenna, Tshiang, Jacques K, Maikere, Jacob, Reid, Anthony

“…Lassa fever (LF) is an acute viral haemorrhagic illness with various non-specific clinical manifestations. Neurological symptoms are rare at the early stage of…”
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Comprehensive immunophenotyping of solid tumor-infiltrating immune cells reveals the expression characteristics of LAG-3 and its ligands by Garman, Bradley, Jiang, Can, Daouti, Sherif, Kumar, Sanah, Mehta, Priyanka, Jacques, Miye K., Menard, Laurence, Manjarrez-Orduno, Nataly, Dolfi, Sonia, Mukherjee, Piali, Rai, Sharmila Chamling, Lako, Ana, Koenitzer, Jennifer D., David, Justin M.

“…Background Immune cell expression profiling from patient samples is critical for the successful development of immuno-oncology agents and is useful to…”
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IL-21 signaling is essential for optimal host resistance against Mycobacterium tuberculosis infection by Booty, Matthew G., Barreira-Silva, Palmira, Carpenter, Stephen M., Nunes-Alves, Cláudio, Jacques, Miye K., Stowell, Britni L., Jayaraman, Pushpa, Beamer, Gillian, Behar, Samuel M.

“…IL-21 is produced predominantly by activated CD4 + T cells and has pleiotropic effects on immunity via the IL-21 receptor (IL-21R), a member of the common…”
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Effects of KMnO4 amounts on antibacterial properties of activated carbon for efficient treatment of northern Benin hospital wastewater in a fixed bed column system by Nonfodji, Odilon M., Fatombi, Jacques K., Ahoyo, Théodora A., Boya, Bawa, Baba-Moussa, Lamine S., Aminou, Taofiki

“…In this study, the wastewater from the Departmental Hospital Center of Atacora in Benin was characterized and then treated with activated carbon/potassium…”
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