1. Universitat Rovira i Virgili

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Quantum Chemistry group

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Author

• 434 Pan, Jie
• 400 Strugovshchikov, Evgenii
• 240 Villares, Mario
• 202 Besora, Maria
• 167 Maza Quiroga, Ricardo José
• 165 Puiggalí I Jou, Jordi
• 161 Solé-Daura, Albert
• 113 Masip, Albert
• 80 Bru, Gerard
• 58 Moreno Vicente, Antonio
• . next >

Subject

• 24 Sulfido
• 24 Tantalum
• 23 Titanium
• 21 CO2
• 21 CO2RR
• 21 Dimer
• 21 Iron
• 21 Organic-inorganic hybrid composites
• 21 Photocatalysis
• 21 salophen
• . < previous next >

Date issued

• 3 2016

Method

• 1018 DFT
• 495 RwB97XD
• 399 RB3LYP
• 301 UB3LYP
• 51 PBE0 ...
• 40 UwB97XD
• 25 U-DFT
• 23 RPBE1PBE
• 21 NOCI-Fragments
• 17 CASSCF
• . next >

Recent Submissions

Date:	2025-12-18T19:03:14.443637+01:00
Title:	I3-Oterminal
Author:	Masip, Albert
Keywords:	Mechanochemistry Reaction mechanisms Water chemistry Density functional calculations Exchange interactions Polyoxometalates

View item at 100/3534View

Date:	2025-12-18T19:03:14.539029+01:00
Title:	I2-Oterminal
Author:	Masip, Albert
Keywords:	Mechanochemistry Reaction mechanisms Water chemistry Density functional calculations Exchange interactions Polyoxometalates

View item at 100/3532View

Date:	2025-12-18T19:03:14.497772+01:00
Title:	TS2-Oterminal
Author:	Masip, Albert
Keywords:	Mechanochemistry Reaction mechanisms Water chemistry Density functional calculations Exchange interactions Polyoxometalates

View item at 100/3533View

Date:	2025-12-18T19:03:14.56477+01:00
Title:	TS1-Oterminal
Author:	Masip, Albert
Keywords:	Mechanochemistry Reaction mechanisms Water chemistry Density functional calculations Exchange interactions Polyoxometalates

View item at 100/3531View

Date:	2025-12-18T19:03:14.657736+01:00
Title:	I2-Obridge
Author:	Masip, Albert
Keywords:	Mechanochemistry Reaction mechanisms Water chemistry Density functional calculations Exchange interactions Polyoxometalates

View item at 100/3527View