Reaction-Free Energies for Complexation of Carbohydrates by Tweezer Diboronic Acids DOI

Gustavo A. Lara-Cruz,

Thomas Rose, Stefan Grimme

et al.

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(38), P. 9213 - 9223

Published: Sept. 16, 2024

The accurate calculation of reaction-free energies (Δ

Language: Английский

CREST—A program for the exploration of low-energy molecular chemical space DOI Creative Commons
Philipp Pracht, Stefan Grimme, Christoph Bannwarth

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(11)

Published: March 21, 2024

Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and automated exploration of molecular chemical space. Originally developed in Pracht et al. [Phys. Chem. Phys. 22, 7169 (2020)] as driver calculations at extended tight-binding level (xTB), it offers a variety molecular- metadynamics simulations, geometry optimization, structure analysis capabilities. Implemented algorithms include procedures conformational sampling, explicit solvation studies, calculation absolute entropy, identification protonation deprotonation sites. Calculations are set up to run concurrently, providing single-node parallelization. CREST designed require minimal user input comes with implementation GFNn-xTB Hamiltonians GFN-FF force-field. Furthermore, interfaces any quantum chemistry force-field software can easily be created. In this article, we present recent developments code show selection applications most important features program. An novelty refactored backend, which provides significant speed-up small or medium-sized drug molecules allows more sophisticated setups, example, mechanics/molecular mechanics minimum energy crossing point calculations.

Language: Английский

Citations

92
Benzothiophene semiconductor polymer design by machine learning with low exciton binding energy: A vast chemical space generation for new structures DOI

Shaimaa Hassan Mallah,

Cihat Güleryüz, Sajjad Hussain Sumrra

et al.

Materials Science in Semiconductor Processing, Journal Year: 2025, Volume and Issue: 190, P. 109331 - 109331

Published: Jan. 28, 2025

Language: Английский

Citations

3
Machine Learning Assisted Bithiophene Based Donor Acceptor Selection to Design New Fluoresent Dyes for Photovoltaic Applications DOI
Sadaf Noreen, Sajjad Hussain Sumrra,

Abrar U. Hassan

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 11, 2025

Language: Английский

Citations

2
Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO) DOI
Christoph Plett, Marcel Stahn, Markus Bursch

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(9), P. 2462 - 2469

Published: Feb. 26, 2024

We present the Dynamic Radii Adjustment for COntinuum solvation (DRACO) approach, which employs precomputed atomic partial charges and coordination numbers of solute atoms to improve cavity. As such, DRACO is compatible with major models, improving their performance significantly robustly at virtually no extra cost, especially charged solutes. Combined purely electrostatic CPCM COSMO reduces mean absolute deviation (MAD) free energy by up 4.5 kcal mol

Language: Английский

Citations

11
Exploring structural basis of photovoltaic dye materials to tune power conversion efficiencies: a DFT and ML analysis of Violanthrone DOI
Sajjad Hussain Sumrra, Cihat Güleryüz,

Abrar U. Hassan

et al.

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: unknown, P. 130196 - 130196

Published: Nov. 1, 2024

Language: Английский

Citations

9
A machine learning and data-oriented quest to screen the degree of long-range order/disorder in polymeric materials DOI
Cihat Güleryüz, Sajjad Hussain Sumrra,

Abrar U. Hassan

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 111624 - 111624

Published: Jan. 1, 2025

Language: Английский

Citations

1
A fast and efficient machine learning assisted prediction of urea and its derivatives to screen crystal propensity with experimental validation DOI
Cihat Güleryüz, Sajjad Hussain Sumrra,

Abrar U. Hassan

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 111692 - 111692

Published: Jan. 1, 2025

Language: Английский

Citations

1
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set DOI
Christian Hölzer, Igor Gordiy, Stefan Grimme

et al.

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(3), P. 825 - 836

Published: Jan. 18, 2024

The unique properties of lanthanoids and their diverse applications make them an indispensable part modern research industry. While the field has garnered attention, there remains a gap in available molecule data sets that facilitate both classical quantum chemistry calculations burgeoning machine learning science applications. This addresses need for comprehensive set allows comparative analysis various lanthanoids. herein presented, curated includes 17269 monolanthanoid complexes derived from 1205 distinct ligand motifs. Structures encompass all 15 +3 oxidation state exhibit molecular charges ranging −1 to +3, including structures with high spin multiplicity up 8. Starting lanthanum complexes, samples were processed permutation central lanthanoid atom, resulting highly comparable subsets, facilitating studies which influence can be investigated independently effects. provides broad range features such as PBE0-D4/def2-SVP optimized geometries optimization trajectories, while also covering ωB97M–V/def2-SVPD energies, rotational constants, dipole moments, highest occupied orbital–lowest-unoccupied orbital (HOMO–LUMO) Mulliken, Löwdin, Hirshfeld population analyses. Additionally, coordination numbers, polarizabilities, partial D4, electronegativity equilibration (EEQ), GFN2-xTB, charge extended Hückel (CEH) are included. is openly accessible may serve basis further investigations into

Language: Английский

Citations

6
Serially improved Gaussian-type orbitals for molecular calculations containing third-row atoms DOI
I. Ema, G. Ramı́rez, R. López

et al.

Physical review. A/Physical review, A, Journal Year: 2025, Volume and Issue: 111(2)

Published: Feb. 4, 2025

Language: Английский

Citations

0
Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii DOI Creative Commons
Lukas Wittmann, Miquel García‐Ratés, Christoph Riplinger

et al.

Journal of Computational Chemistry, Journal Year: 2025, Volume and Issue: 46(11)

Published: April 24, 2025

ABSTRACT Within this work, we present the derivation and implementation of analytical gradients for Gaussian‐switching (SwiG) Conductor‐like Polarizable Continuum Model (CPCM) with general nuclear coordinate‐dependent non‐static radii used creation van der Waals‐type cavities. This is done using recently presented dynamic adjustment continuum solvation ( Draco ) scheme. allows efficient geometry optimization reasonable numerical Hessian calculations. The derived gradient implemented in ORCA, therefore easily applicable. validated by comparing testing optimizations on a diverse test set, including small organic compounds, metal‐organic complexes, highly charged species. We additionally continuity potential energy surface an example where very strong changes occur. computational efficiency investigated.

Language: Английский

Citations

0