In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.Fil: Marcolongo, Juan Pablo. Consejo Nacional de Investig...
The past several decades have witnessed tremendous strides in the capabilities of computational chem...
The potential energy surface of a molecular system governs many of its chemical properties, and par...
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas ...
This article presents a time dependent density functional theory (TDDFT) implementation to propagate...
In this work we present the current advances in the development and the applications of LIO, a lab-m...
Chemistry aims to understand the structure and reactions of molecules, which involve phenomena occur...
ResumenSe presenta una revisión de los métodos que se han desarrollado dentro de la Química Teórica ...
The results reported here indicate that the electron density obtained from a QTAIM analysis is an ex...
We present a toolkit that allows for the preparation of QM/MM input files from a conformational ens...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
Molecular dynamics is a general technique for simulating the time-dependent properties of molecules ...
We present a new version of the simulation software COBRAMM, a program package interfacing widely kn...
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for inve...
En el campo de la química teórica la visualización en tres dimensiones de campos escalares como la d...
The past several decades have witnessed tremendous strides in the capabilities of computational chem...
The potential energy surface of a molecular system governs many of its chemical properties, and par...
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas ...
This article presents a time dependent density functional theory (TDDFT) implementation to propagate...
In this work we present the current advances in the development and the applications of LIO, a lab-m...
Chemistry aims to understand the structure and reactions of molecules, which involve phenomena occur...
ResumenSe presenta una revisión de los métodos que se han desarrollado dentro de la Química Teórica ...
The results reported here indicate that the electron density obtained from a QTAIM analysis is an ex...
We present a toolkit that allows for the preparation of QM/MM input files from a conformational ens...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
ChemShell is a scriptable computational chemistry environment with an emphasis on multiscale simulat...
Molecular dynamics is a general technique for simulating the time-dependent properties of molecules ...
We present a new version of the simulation software COBRAMM, a program package interfacing widely kn...
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for inve...
En el campo de la química teórica la visualización en tres dimensiones de campos escalares como la d...
The past several decades have witnessed tremendous strides in the capabilities of computational chem...
The potential energy surface of a molecular system governs many of its chemical properties, and par...
Se hicieron cálculos UB3LYP con las bases DGDZVP y 6-311G(d) para estudiar seis moléculas orgánicas ...