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J

Juan I. Melo

University of Texas El Paso

16H指数
39论文数
2.2K被引数
收录论文 21
发表时间
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Noniterative Fermi-Lowdin Orbitals for Self-Interaction Correction非迭代Fermi-Lowdin轨道用于自相互作用修正
errJournal of Physical Chemistry A
IF2.8
err2026-02-01
err0
errOAAI
errPeralta, Juan E.; Jackson, Koblar A.; Pederson, Mark R.; Melo, Juan I.; Alcoba, Diego R.; Massaccesi, Gustavo E.; Lain, Luis; Torre, Alicia; Ona, Ofelia B.
err分享
err收藏
The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model相对论效应对NMR屏蔽张量各向异性的作用：一项使用LRESC模型的研究
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-15
err0
PREAI
errAucar, Juan J.; Maldonado, Alejandro F.; Melo, Juan I.
err分享
err收藏
Determining the N-Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-14
err0
errOAAI
errMassaccesi, Gustavo E.; Ona, Ofelia B.; Capuzzi, Pablo; Melo, Juan I.; Lain, Luis; Torre, Alicia; Peralta, Juan E.; Alcoba, Diego R.; Scuseria, Gustavo E.
err分享
err收藏
Generalized spin σ-SCF method
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-12-04
err3
errOAAI
errOna, Ofelia B.; Massaccesi, Gustavo E.; Melo, Juan I.; Torre, Alicia; Lain, Luis; Alcoba, Diego R.; Peralta, Juan E.
err分享
err收藏
High order relativistic corrections on the electric field gradient within the LRESC formalism
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-12-28
err3
PREAI
errAucar, Juan J. J.; Maldonado, Alejandro F. F.; Melo, Juan I. I.
err分享
err收藏
Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-12-26
err6
PREAI
errMelo, Juan, I; Maldonado, Alejandro F.; Aucar, Gustavo A.
err分享
err收藏
Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands
errINORGANIC CHEMISTRY
IF4.7
err2019-01-29
err13
errOAAI
errOna, Ofelia B.; Alcoba, Diego R.; Massaccesi, Gustavo E.; Torre, Alicia; Lain, Luis; Melo, Juan I.; Oliva-Enrich, Josep M.; Peralta, Juan E.
err分享
err收藏
Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands
errINORGANIC CHEMISTRY
IF4.7
err2018-06-12
err11
PREAI
errAlcoba, Diego R.; Ona, Ofelia B.; Massaccesi, Gustavo E.; Torre, Alicia; Lain, Luis; Melo, Juan I.; Peralta, Juan E.; Oliva-Enrich, Josep M.
err分享
err收藏
The Dalton quantum chemistry program system
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2013-09-23
err1.4K
errOAAI
errAidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjorn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pal; Dalskov, Erik K.; Ekstrom, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernandez, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hattig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenaes, Eirik; Host, Stinne; Hoyvik, Ida-Marie; Iozzi, Maria Francesca; Jansik, Branislav; Jensen, Hans Jorgen Aa.; Jonsson, Dan; Jorgensen, Poul; Kauczor, Joanna; Kirpekar, Sheela; Kjrgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnaes, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf H.; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jogvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas B.; Provasi, Patricio F.; Reine, Simen; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Salek, Pawel; Samson, Claire C. M.; de Meras, Alfredo Sanchez; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn H.; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik I.; Tew, David P.; Thorvaldsen, Andreas J.; Thogersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Agren, Hans
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err收藏
Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2013-04-02
err28
errOAAI
errAgustin Aucar, I.; Gomez, Sergio S.; Melo, Juan I.; Giribet, Claudia C.; Ruiz de Azua, Martin C.
err分享
err收藏
Relativistic effects on nuclear magnetic shieldings of CHnX4-n and CHXYZ (X, Y, Z = H, F, Cl, Br, I)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2012-12-07
err13
errOAAI
errMelo, Juan I.; Maldonado, Alejandro F.; Aucar, Gustavo A.
err分享
err收藏
Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2011-07-26
err57
errOAAI
errArcisauskaite, Vaida; Melo, Juan I.; Hemmingsen, Lars; Sauer, Stephan P. A.
err分享
err收藏
NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2011-01-21
err9
PREAI
errRuiz de Azua, Martin C.; Giribet, Claudia G.; Melo, Juan I.
err分享
err收藏
Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2010-05-06
err54
errOAAI
errPeralta, Juan E.; Melo, Juan I.
err分享
err收藏
Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2009-02-24
err11
errOAAI
errZaccari, Daniel; Melo, Juan I.; Ruiz de Azua, Martin C.; Giribet, Claudia G.
err分享
err收藏
Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2006-08-10
err7
errOAAI
errRoura, P. G.; Melo, J. I.; Ruiz de Azua, M. C.; Giribet, C. G.
err分享
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Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties -: art. no. 054103
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2006-02-01
err19
errOAAI
errZaccari, DG; de Azúa, MCR; Melo, JI; Giribet, CG
err分享
err收藏
Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation -: art. no. 204112
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2005-11-30
err46
errOAAI
errMelo, JI; de Azúa, MCR; Peralta, JE; Scuseria, GE
err分享
err收藏
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding:: Analysis of contributions from localized orbitals -: art. no. 064103
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2005-02-02
err16
PREAI
errGómez, SS; Melo, JI; Romero, RH; Aucar, GA; de Azúa, MR
err分享
err收藏
Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2004-10-08
err71
errOAAI
errMelo, JI; de Azua, MCR; Giribet, CG; Aucar, GA; Provasi, PF
err分享
err收藏

研究方向

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