Maximilián Lamanec, Ph.D. — Computational Chemist

Research Highlights

Hydrogen bonding: protonic vs. hydridic — low-temperature IR combined with electronic-structure theory

Hydrogen bonding: protonic & hydridic

Noncovalent interactions—especially hydrogen bonds with protonic or hydridic hydrogen—are probed using low-temperature IR spectroscopy combined with high-level electronic-structure theory. Similar spectral fingerprints are seen in both cases: the X–H stretch red-shifts and intensifies upon complexation, with comparable stabilization energies across main-group and transition-metal systems. Mechanistically, protonic H-bonding is dominated by electrostatics, whereas hydridic H-bonding is dominated by London dispersion from highly polarizable hydrides, supporting a unified view of hydrogen bonding and motivating a refined definition.

Real-space imaging of σ- and π-holes by Kelvin probe force microscopy with functionalized tips

Real-space σ- and π-holes

Submolecular charge anisotropy—σ- and π-holes—was imaged in real space by Kelvin probe force microscopy with functionalized tips, yielding the first direct images of both features. On halogen atoms, the σ-hole appeared as an electropositive crown encircled by a negative belt, and even the tip’s quadrupolar charge was resolved, enabling unambiguous atomic-scale electrostatics mapping. In halogenated polycyclic aromatics, the π-hole was visualized as a characteristic bow-tie LCPD pattern and shown to elevate ionization potential, suppress induction at metal interfaces, and increase adsorption height relative to π-rich analogues. Together, experiment and simulation provide a general, real-space framework for quantifying how σ- and π-holes govern noncovalent interactions and surface adsorption.

N→C dative bonding between piperidine and fullerenes (C60/C70) and cooperative effects from secondary amines

Dative bonding to fullerenes

An N→C dative bond between piperidine and C₆₀ was established via dispersion-corrected computations and spectroscopy: IR/NMR signatures and ~1.56 Å N–C distances confirm complexation. A second, H-bonded amine cooperatively strengthens the bond via charge transfer, while the effect is absent on flat graphitic surfaces, highlighting five-member rings and curvature as the structural prerequisites for selective fullerene functionalization. For C₇₀, site-dependent N→C dative/covalent bonding with piperidine was mapped—strongest at polar five/six-ring junctions, with out-of-plane distortion enabling bonding even on all-benzenoid regions. Amine dimers further stabilize the complexes (shorter N–C/N–H, favorable free energies), and characteristic IR/NMR changes support a framework for regioselective fullerene functionalization.

About

I am an early-career researcher in computational chemistry at the Institute of Organic Chemistry and Biochemistry (IOCB), focusing on non-covalent interactions and excited states. I use post-Hartree–Fock methods, multireference excited-state calculations (including core-excited states), and relativistic effects, collaborating closely with experimental groups.

Research Interests

Electronic structure theory
Non-covalent interactions & dative bonds
Excited & core-excited states
Post-Hartree–Fock & multireference
Ab initio & classical MD
HPC / GPU computing (LUMI, IT4I)

Software & Skills

ORCA
Q-Chem
Molpro
Molcas
Psi4
PySCF
Gaussian
NBO
Turbomole
DIRAC
Python
HPC/GPU computing

Contact

Email: maximilian.lamanec@uochb.cas.cz maximilian.lamanec@vsb.cz

Location: Prague, Czech Republic

ORCID: 0000-0002-7304-2207

ResearchGate: Profile

Google Scholar: Citations

Web of Science: Author record

LinkedIn: linkedin.com/in/maximilián-lamanec