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Meiyuan Guo
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
7812019
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg
The Journal of chemical physics 141 (12), 2014
1422014
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 19 (20), 6933-6991, 2023
1142023
Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions
T Liu, M Guo, A Orthaber, R Lomoth, M Lundberg, S Ott, L Hammarström
Nature Chemistry 10 (8), 881-887, 2018
972018
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016
972016
Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies
M Kubin, M Guo, T Kroll, H Löchel, E Källman, ML Baker, R Mitzner, S Gul, ...
Chemical science 9 (33), 6813-6829, 2018
872018
Electron-deficient pyrimidine adopted in porphyrin sensitizers: a theoretical interpretation of π-spacers leading to highly efficient photo-to-electric conversion performances …
M Guo, R He, Y Dai, W Shen, M Li, C Zhu, SH Lin
The Journal of Physical Chemistry C 116 (16), 9166-9179, 2012
822012
Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra
RV Pinjari, MG Delcey, M Guo, M Odelius, M Lundberg
Journal of computational chemistry 37 (5), 477-486, 2016
752016
Hot branching dynamics in a light‐harvesting iron carbene complex revealed by ultrafast X‐ray emission spectroscopy
H Tatsuno, KS Kjær, K Kunnus, TCB Harlang, C Timm, M Guo, P Chàbera, ...
Angewandte Chemie 132 (1), 372-380, 2020
552020
Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation
LK Sørensen, M Guo, R Lindh, M Lundberg
Molecular Physics 115 (1-2), 174-189, 2017
422017
Direct determination of absolute absorption cross sections at the L-edge of dilute Mn complexes in solution using a transmission flatjet
M Kubin, M Guo, M Ekimova, ML Baker, T Kroll, E Kallman, J Kern, ...
Inorganic chemistry 57 (9), 5449-5462, 2018
382018
Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X-ray Scattering
M Guo, E Källman, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
J. Phys. Chem. A 120 (29), 5848–5855, 2016
382016
Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects
M Guo, R He, Y Dai, W Shen, M Li, C Zhu, SH Lin
The Journal of chemical physics 136 (14), 2012
362012
Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species
J Norell, RM Jay, M Hantschmann, S Eckert, M Guo, KJ Gaffney, P Wernet, ...
Physical Chemistry Chemical Physics 20 (10), 7243-7253, 2018
352018
X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution
M Kubin, J Kern, M Guo, E Källman, R Mitzner, VK Yachandra, ...
Physical Chemistry Chemical Physics 20 (24), 16817-16827, 2018
342018
Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra
M Guo, E Kallman, RV Pinjari, RC Couto, L Kragh Sørensen, R Lindh, ...
Journal of Chemical Theory and Computation 15 (1), 477-489, 2018
292018
Exploring the role of varied-length spacers in charge transfer: a theoretical investigation on pyrimidine-bridged porphyrin dyes
M Guo, M Li, Y Dai, W Shen, J Peng, C Zhu, SH Lin, R He
RSC advances 3 (38), 17515-17526, 2013
282013
Cr L-Edge X-ray Absorption Spectroscopy of CrIII(acac)3 in Solution with Measured and Calculated Absolute Absorption Cross Sections
M Kubin, M Guo, M Ekimova, E Källman, J Kern, VK Yachandra, J Yano, ...
The Journal of Physical Chemistry B 122 (29), 7375-7384, 2018
272018
Graphitic carbon nitride/CdSe quantum dot/iron carbonyl cluster composite for enhanced photocatalytic hydrogen evolution
C Li, X Zou, W Lin, H Mourad, J Meng, Y Liu, M Abdellah, M Guo, K Zheng, ...
ACS Applied Nano Materials 4 (6), 6280-6289, 2021
252021
Synthesis of a miniaturized [FeFe] hydrogenase model system
C Esmieu, M Guo, HJ Redman, M Lundberg, G Berggren
Dalton Transactions 48 (7), 2280-2284, 2019
202019
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