TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Design and optimization of catalysts based on mechanistic insights derived from quantum chemical reaction modeling
Until recently, computational tools were mainly used to explain chemical reactions after
experimental results were obtained. With the rapid development of software and hardware …
experimental results were obtained. With the rapid development of software and hardware …
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …
consequence of the advent of quantum computers, will herald a new era of chemical …
[HTML][HTML] TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units
Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …
molecular dynamics software package designed from the ground up to leverage graphics …
[HTML][HTML] Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe (II) spin crossover complexes
Spin crossover (SCO) complexes, which exhibit changes in spin state in response to
external stimuli, have applications in molecular electronics and are challenging materials for …
external stimuli, have applications in molecular electronics and are challenging materials for …
Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes
The time dependent density matrix renormalization group (TD-DMRG) has become one of
the cutting edge methods of quantum dynamics for complex systems. In this paper, we …
the cutting edge methods of quantum dynamics for complex systems. In this paper, we …
Open-source multi-GPU-accelerated QM/MM simulations with AMBER and QUICK
The quantum mechanics/molecular mechanics (QM/MM) approach is an essential and well-
established tool in computational chemistry that has been widely applied in a myriad of …
established tool in computational chemistry that has been widely applied in a myriad of …
Nuclear–electronic orbital QM/MM approach: Geometry optimizations and molecular dynamics
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods allow simulations of
chemical reactions in atomistic solvent and heterogeneous environments such as proteins …
chemical reactions in atomistic solvent and heterogeneous environments such as proteins …
Do we still need a laboratory to study advanced oxidation processes? A review of the modelling of radical reactions used for water treatment
S Wacławek - Ecological Chemistry and Engineering S, 2021 - sciendo.com
Environmental pollution due to humankind's often irresponsible actions has become a
serious concern in the last few decades. Numerous contaminants are anthropogenically …
serious concern in the last few decades. Numerous contaminants are anthropogenically …
Molecular modeling of organic redox‐active battery materials
Organic redox‐active battery materials are an emerging alternative to their inorganic
counterparts currently used in the commercialized battery technologies. The main …
counterparts currently used in the commercialized battery technologies. The main …