List of works - Ben Nebgen

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning ⬇️

scientific article published on 01 July 2019

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

scientific article published in 2022

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids

scientific article published on 28 September 2017

Dynamics of a myoglobin mutant enzyme: 2D IR vibrational echo experiments and simulations.

scientific article

Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems.

scientific article

GPU-Accelerated Semi-Empirical Born Oppenheimer Molecular Dynamics using PyTorch

scientific article published on 01 July 2020

Jet-cooled spectroscopy of the α-methylbenzyl radical: probing the state-dependent effects of methyl rocking against a radical site.

scientific article

Laves phases, gamma-brass, and 2x2x2 superstructures: a new class of quasicrystal approximants and the suggestion of a new quasicrystal

scientific article published on 01 January 2008

Less is more: Sampling chemical space with active learning

scientific article published on 01 June 2018

NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations

scientific article published on 07 July 2020

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

scientific article published on 10 February 2020

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

scientific article published on 01 May 2020

The effects of site asymmetry on near-degenerate state-to-state vibronic mixing in flexible bichromophores

scientific article published on 01 August 2019

The mystery of perpendicular fivefold axes and the fourth dimension in intermetallic structures.

scientific article published on January 2008

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

scientific article published on 17 August 2018

Vibronic coupling in asymmetric bichromophores: experimental investigation of diphenylmethane-d₅.

scientific article published in August 2014

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane

scientific article published on 01 August 2012

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane-d(5).

scientific article published in October 2014

List of works by Ben Nebgen

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning ⬇️

Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids

Dynamics of a myoglobin mutant enzyme: 2D IR vibrational echo experiments and simulations.

Fragment Molecular Orbital Nonadiabatic Molecular Dynamics for Condensed Phase Systems.

GPU-Accelerated Semi-Empirical Born Oppenheimer Molecular Dynamics using PyTorch

Jet-cooled spectroscopy of the α-methylbenzyl radical: probing the state-dependent effects of methyl rocking against a radical site.

Laves phases, gamma-brass, and 2x2x2 superstructures: a new class of quasicrystal approximants and the suggestion of a new quasicrystal

Less is more: Sampling chemical space with active learning

NEXMD Software Package for Non-adiabatic Excited State Molecular Dynamics Simulations

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation

The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules

The effects of site asymmetry on near-degenerate state-to-state vibronic mixing in flexible bichromophores

The mystery of perpendicular fivefold axes and the fourth dimension in intermetallic structures.

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

Vibronic coupling in asymmetric bichromophores: experimental investigation of diphenylmethane-d₅.

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane-d(5).