Publications | Lund University Publications

1 – 10 of 955

show: 10
|
sort: year (new to old)

News feed Embed this list Save this search Mark all Export

Cancel

Embed this list

copy and paste the html snippet below into your own page:

<iframe src="https://lup.lub.lu.se/search/publication?embed=1&q=subject+exact+%2210407%22&amp;hide_pagination=1&amp;hide_info=1&amp;hide_options=1"
  width="100%"
  height="400"
  allowtransparency="true"
  frameborder="0">
</iframe>

« previous
1
2
3
4
…
95
96
next »

2025
Mark Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen
Davoudi, Samaneh ; Vainikka, Petteri A. ^LU ; Marrink, Siewert J. and Ghysels, An (2025) In Journal of Chemical Theory and Computation 21(1). p.428-439
- Contribution to journal › Article
Mark Taming a silent killer : uncovering the role of excited states and uncoordinated selenium moieties in the CO photorelease mechanism of manganese(i) carbonyl compounds
Glitz, Vinícius ^LU ; Durigon, Daniele Cocco ^LU ; Amorim, André Luiz ^LU ; Ricken, Yara Schuvinski ; Bortoluzzi, Adailton João ; Braga, Antonio Luiz ; Nordlander, Ebbe ^LU ; Caramori, Giovanni Finoto and Peralta, Rosely Aparecida (2025) In Inorganic Chemistry Frontiers 12(15). p.4677-4690
- Contribution to journal › Article
Mark Universal Framework for Multiconfigurational DFT
Delcey, Mickael G. ^LU (2025) In Journal of Chemical Theory and Computation 21(6). p.2952-2960
- Contribution to journal › Article
Mark Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2025) In Dalton Transactions 54(14). p.5779-5795
- Contribution to journal › Article
Mark Reversible excited state electron transfer in an acceptor-acceptor hetero dyad
Jensen, Jesper Dahl ; Louie, Shayan ; He, Yanmei ^LU ; Chen, Junsheng ^LU ; Nuckolls, Colin and Laursen, Bo W. (2025) In Chemical Science 16(21). p.9525-9534
- Contribution to journal › Article
Mark Hydrogen migration reactions via low internal energy pathways in aminobenzoic acid dications
Veteläinen, Onni ; Babayan, Morsal ; Pihlava, Lassi ; Abid, Abdul Rahman ; Kivimäki, Antti ^LU ; Kukk, Edwin ; Walsh, Noelle ^LU ; Urpelainen, Samuli ; Björneholm, Olle and Huttula, Marko , et al. (2025) In Physical Chemistry Chemical Physics 27(18). p.9884-9894
- Contribution to journal › Article
Mark Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
Vysotskiy, Victor P. ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Physics 162(16).
- Contribution to journal › Article
Mark Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
Wang, Meiting ^LU ; Jiang, Hao ^LU and Ryde, Ulf ^LU (2025) In Journal of Chemical Information and Modeling 65(4). p.2107-2115
- Contribution to journal › Article
Mark Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
Dehabadi, Maryam Haji ; Irani, Mehdi ^LU and Ryde, Ulf ^LU (2025) In Inorganic Chemistry 64(8). p.3917-3929
- Contribution to journal › Article
Mark X-ray-absorption spectrum of O2+
Cornetta, Lucas M. ; Kjellsson, Ludvig ; Couto, Rafael C. ; Ågren, Hans ; Carravetta, Vincenzo ; Sörensen, Stacey L. ^LU ; Kubin, Markus ; Bülow, Christine ; Zamudio-Bayer, Vicente and Von Issendorff, Bernd , et al. (2025) In Physical Review A 111(2).
- Contribution to journal › Article

« previous
1
2
3
4
…
95
96
next »

your query:: Remove subject: Theoretical Chemistry (including Computational Chemistry)