Slow Magnetic Relaxation in a Rare, Neutral, Formally Divalent Terbium Bis(amide) Complex | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Demir and co-workers @InorgChem #terbium #amide #magnetism #abinitio #SQUID
May 22, 2025 at 2:55 AM
Slow Magnetic Relaxation in a Rare, Neutral, Formally Divalent Terbium Bis(amide) Complex | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Demir and co-workers @InorgChem #terbium #amide #magnetism #abinitio #SQUID
Electronic density through the plane of the reactive C- - -H- - -C atomic formation of a [1,5] sigmatropic H-shift.
#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
May 30, 2025 at 12:02 PM
Electronic density through the plane of the reactive C- - -H- - -C atomic formation of a [1,5] sigmatropic H-shift.
#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
Neodymium(III) Aqua Ion as a Model System in Ab Initio Crystal Field Analysis Beyond Point Charges and Crystal Field Theory | Inorganic Chemistry pubs.acs.org/doi/10.1021/... So̷rensen and co-workers @InorgChem #neodymium #aqua #abinitio #CFT #CASSCF
February 8, 2025 at 5:54 AM
Neodymium(III) Aqua Ion as a Model System in Ab Initio Crystal Field Analysis Beyond Point Charges and Crystal Field Theory | Inorganic Chemistry pubs.acs.org/doi/10.1021/... So̷rensen and co-workers @InorgChem #neodymium #aqua #abinitio #CFT #CASSCF
Modulation of the Magnetic Anisotropy via the Ligand Field in Sandwiched Erbium Complexes | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Nain and Ehesan Ali @InorgChem #erbium #heteroleptic #organometallic #SMMs #magnetic_anisotropy #ligand_field #abinitio
December 28, 2024 at 4:52 AM
Modulation of the Magnetic Anisotropy via the Ligand Field in Sandwiched Erbium Complexes | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Nain and Ehesan Ali @InorgChem #erbium #heteroleptic #organometallic #SMMs #magnetic_anisotropy #ligand_field #abinitio
We are at #WATOC2025! Presenting two contributions about our development of #AbInitio #MonteCarlo simulations for molecular liquids and about peculiarities of #CrystalStructurePrediction for #IonicLiquids. #CompChem #PhysChem
June 26, 2025 at 7:50 PM
We are at #WATOC2025! Presenting two contributions about our development of #AbInitio #MonteCarlo simulations for molecular liquids and about peculiarities of #CrystalStructurePrediction for #IonicLiquids. #CompChem #PhysChem
VOID ABINITIO!!
Also...Wingardium Leviosa! Ixnay on the Hombre! Burma-Shave!
Also...Wingardium Leviosa! Ixnay on the Hombre! Burma-Shave!
August 17, 2025 at 1:20 PM
VOID ABINITIO!!
Also...Wingardium Leviosa! Ixnay on the Hombre! Burma-Shave!
Also...Wingardium Leviosa! Ixnay on the Hombre! Burma-Shave!
Organozinc Reagents in Solution: Insights from Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Payard, Perrin, and co-workers @InorgChem #zinc #abinitio #MD #XANES #TDDFT #solvation_states
July 23, 2025 at 5:30 PM
Organozinc Reagents in Solution: Insights from Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy | Inorganic Chemistry pubs.acs.org/doi/10.1021/... Payard, Perrin, and co-workers @InorgChem #zinc #abinitio #MD #XANES #TDDFT #solvation_states
On computational tools, this School will focus, hmm. Quantum materials, study we shall: from hot superconductors to mighty thermopower. Tricky electrons and their interactions, the wild specs cause. Ab-initio? Fancy brute force, it is. #quantummaterials #abinitio #computationalphysics
May 22, 2026 at 1:34 PM
On computational tools, this School will focus, hmm. Quantum materials, study we shall: from hot superconductors to mighty thermopower. Tricky electrons and their interactions, the wild specs cause. Ab-initio? Fancy brute force, it is. #quantummaterials #abinitio #computationalphysics
Talk title: Ab initio simulation of magnetic hysteresis in single-molecule magnets.
Please register in the link below! we hope to see you there!
Link: anu.zoom.us/meeting/regi...
Please share! We hope to see you there!
#compchem #chemistry #abinitio #community
Please register in the link below! we hope to see you there!
Link: anu.zoom.us/meeting/regi...
Please share! We hope to see you there!
#compchem #chemistry #abinitio #community
October 7, 2025 at 12:20 AM
Talk title: Ab initio simulation of magnetic hysteresis in single-molecule magnets.
Please register in the link below! we hope to see you there!
Link: anu.zoom.us/meeting/regi...
Please share! We hope to see you there!
#compchem #chemistry #abinitio #community
Please register in the link below! we hope to see you there!
Link: anu.zoom.us/meeting/regi...
Please share! We hope to see you there!
#compchem #chemistry #abinitio #community
Hi Daniel!
I am generally perform multiple rounds of 2D classification before going into 3D. I like to understand what brings others to start classifying in 3D so early. Can you comment on how the first round of hete refinement looks like? You run abinitio before? How do you select the decoy vols?
I am generally perform multiple rounds of 2D classification before going into 3D. I like to understand what brings others to start classifying in 3D so early. Can you comment on how the first round of hete refinement looks like? You run abinitio before? How do you select the decoy vols?
July 13, 2026 at 4:44 PM
Hi Daniel!
I am generally perform multiple rounds of 2D classification before going into 3D. I like to understand what brings others to start classifying in 3D so early. Can you comment on how the first round of hete refinement looks like? You run abinitio before? How do you select the decoy vols?
I am generally perform multiple rounds of 2D classification before going into 3D. I like to understand what brings others to start classifying in 3D so early. Can you comment on how the first round of hete refinement looks like? You run abinitio before? How do you select the decoy vols?
GTPL Senior Abinitio Developer - C12 - PUNE - Pune Maharashtra India Job educativ.net/jobs/job/62208...
July 16, 2026 at 12:31 AM
GTPL Senior Abinitio Developer - C12 - PUNE - Pune Maharashtra India Job educativ.net/jobs/job/62208...
Abinitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/61030...
June 25, 2026 at 12:34 AM
Abinitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/61030...
BANAMEX - Technical Lead Specialized in AbInitio - VP - Ciudad De Mexico Distrito Federal Mexico Job educativ.net/jobs/job/59493...
May 27, 2026 at 12:44 AM
BANAMEX - Technical Lead Specialized in AbInitio - VP - Ciudad De Mexico Distrito Federal Mexico Job educativ.net/jobs/job/59493...
BANAMEX - Technical Lead Specialized in AbInitio - VP - Ciudad De Mexico Distrito Federal Mexico Job educativ.net/jobs/job/59493...
May 27, 2026 at 12:39 AM
BANAMEX - Technical Lead Specialized in AbInitio - VP - Ciudad De Mexico Distrito Federal Mexico Job educativ.net/jobs/job/59493...
BANAMEX - ETL AbInitio Developer - AVP - Ciudad De Mexico Distrito Federal Mexico Job educativ.net/jobs/job/59493...
May 27, 2026 at 12:38 AM
BANAMEX - ETL AbInitio Developer - AVP - Ciudad De Mexico Distrito Federal Mexico Job educativ.net/jobs/job/59493...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 11:03 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 10:13 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 8:59 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 8:18 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 8:02 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 6:06 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 5:08 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 4:12 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 3:18 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...
May 24, 2026 at 2:21 AM
AbInitio Developer - Pune Maharashtra India Job educativ.net/jobs/job/59398...