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M

Mauro Causà

giaveno

41H指数
215论文数
7.1K被引数
收录论文 30
发表时间
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The Hartree–Fock Exchange for Crystalline Systems: The Implementation with an (All-Electron) Gaussian-Type Basis Set and Numerical Evidence with Reference to PerovskitesHartree-Fock交换应用于晶体系统：(全电子)高斯基组实现及针对钙钛矿的数值证据
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-29
err0
errOAAI
errRoberto Dovesi; Klaus Doll; Mauro Causà; Michel Rérat; Philippe D’Arco
err分享
err收藏
Structural; Electronic; and Magnetic Properties of KCrF3: A Quantum-Mechanical Investigation结构、电子和磁性性质研究：KCrF3的量子力学探究
errInorganic Chemistry
IF4.7
err2026-04-16
err0
PREAI
errKhaled E. El-Kelany; Alexander Platonenko; Michel Rérat; Mauro Causà; Anna Maria Ferrari; Roberto Dovesi
err分享
err收藏
On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques
errAPPLICATIONS IN ENERGY AND COMBUSTION SCIENCE
IF6
err2020-12-01
err1
errOAAI
errLevi, Gianluca; Causa, Mauro; Cortese, Luciano; Salatino, Piero; Senneca, Osvalda
err分享
err收藏
Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals
errFUEL
IF7.5
err2020-11-01
err22
errOAAI
errGentile, Francesco Silvio; Picca, Francesca; De Falco, Gianluigi; Commodo, Mario; Minutolo, Patrizia; Causa, Mauro; D'Anna, Andrea
err分享
err收藏
The CRYSTAL code, 1976-2020 and beyond, a long story
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-27
err158
errOAAI
errDovesi, Roberto; Pascale, Fabien; Civalleri, Bartolomeo; Doll, Klaus; Harrison, Nicholas M.; Bush, Ian; D'Arco, Philippe; Noel, Yves; Rerat, Michel; Carbonniere, Philippe; Causa, Mauro; Salustro, Simone; Lacivita, Valentina; Kirtman, Bernard; Ferrari, Anna Maria; Gentile, Francesco Silvio; Baima, Jacopo; Ferrero, Mauro; Demichelis, Raffaella; De La Pierre, Marco
err分享
err收藏
Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study振动光谱揭示的HKUST-1 MOF中的金属缺陷: 量子力学和实验研究的结合
errJOURNAL OF MATERIALS CHEMISTRY A
IF9.5
err2020-01-01
err52
PREAI
errGentile, Francesco Silvio; Pannico, Marianna; Causa, Mauro; Mensitieri, Giuseppe; Di Palma, Giulio; Scherillo, Giuseppe; Musto, Pellegrino
err分享
err收藏
N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties
errJOURNAL OF MATERIALS CHEMISTRY C
IF5.1
err2020-01-01
err10
PREAI
errDi Palma, Giulio; Gentile, Francesco Silvio; Lacivita, Valentina; Mackrodt, William C.; Causa, Mauro; Dovesi, Roberto
err分享
err收藏
Hierarchy of Intermolecular Interactions and Selective Topochemical Reactivity in Different Polymorphs of Fused-Ring Heteroaromatics
errCRYSTAL GROWTH & DESIGN
IF3.4
err2019-12-12
err15
PREAI
errCentore, Roberto; Borbone, Fabio; Carella, Antonio; Causa, Mauro; Fusco, Sandra; Gentile, Francesco Silvio; Parisi, Emmanuele
err分享
err收藏
Translating Microscopic Molecular Motion into Macroscopic Body Motion: Reversible Self-Reshaping in the Solid State Transition of an Organic Crystal
errCRYSTAL GROWTH & DESIGN
IF3.4
err2018-05-08
err12
PREAI
errCentore, Roberto; Causa, Mauro
err分享
err收藏
Strong Metal-Support Interactions of TiN- and TiO2-Nickel Nanocomposite Catalysts
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2018-01-02
err25
PREAI
errGage, Samuel H.; Ngo, Chilan; Molinari, Valerio; Causa, Mauro; Richards, Ryan M.; Gentile, Francesco Silvio; Pylypenko, Svitlana; Esposito, Davide
err分享
err收藏
Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler-Natta Catalysts
errACS CATALYSIS
IF13.1
err2016-08-03
err87
errOAAI
errD'Amore, Maddalena; Thushara, K. S.; Piovano, Alessandro; Causa, Mauro; Bordiga, Silvia; Groppo, Elena
err分享
err收藏
Strong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals
errSCIENTIFIC REPORTS
IF3.9
err2016-07-12
err91
errOAAI
errPanda, Manas K.; Centore, Roberto; Causa, Mauro; Tuzi, Angela; Borbone, Fabio; Naumov, Pance
err分享
err收藏
Competition between Polar and Centrosymmetric Packings in Molecular Crystals: Analysis of Actual and Virtual Structures
errCRYSTAL GROWTH & DESIGN
IF3.4
err2016-03-08
err12
PREAI
errCentore, Roberto; Fusco, Sandra; Capone, Fabio; Causa, Mauro
err分享
err收藏
Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-10-17
err37
errOAAI
errPilar de Lara-Castells, Maria; Stoll, Hermann; Civalleri, Bartolomeo; Causa, Mauro; Voloshina, Elena; Mitrushchenkov, Alexander O.; Pi, Marti
err分享
err收藏
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2013-12-28
err12
errOAAI
errMaranzana, Andrea; Giordana, Anna; Indarto, Antonius; Tonachini, Glauco; Barone, Vincenzo; Causa, Mauro; Pavone, Michele
err分享
err收藏
Short π-Stacking in N-Rich Ionic Aromatic Compounds
errCRYSTAL GROWTH & DESIGN
IF3.4
err2013-06-11
err18
PREAI
errCentore, Roberto; Causa, Mauro; Fusco, Sandra; Carella, Antonio
err分享
err收藏
A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler-Natta catalysts-1: TiCl4 adsorption on MgCl2 crystal surfaces
errJOURNAL OF CATALYSIS
IF6.5
err2012-02-01
err107
PREAI
errD'Amore, Maddalena; Credendino, Raffaele; Budzelaar, Peter H. M.; Causa, Mauro; Busico, Vincenzo
err分享
err收藏
Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA plus U Implementations of Density Functional Theory
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2011-02-14
err64
errOAAI
errBranda, Maria M.; Ferullo, Ricardo M.; Causa, Mauro; Illas, Francesc
err分享
err收藏
Bottom-Up Approach to Innovative Memory Devices: II. Molecular Adsorption on Electrodes and the Asymmetric Response
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2010-11-10
err2
PREAI
errPino, Ilaria; Causa, Mauro; Baron, Vincenzo
err分享
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Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2008-12-31
err39
PREAI
errLettieri, S.; Causa, M.; Setaro, A.; Trani, F.; Barone, V.; Ninno, D.; Maddalena, P.
err分享
err收藏

研究方向

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