First‐principles modeling of molecular crystals

First‐principles modeling of molecular crystals: structures and ...

This review highlights the current status of modeling molecular crystals from first principles. We give an overview of current state-of-the-art approaches.

Probing the Accuracy of First-Principles Modeling of Molecular ...

An insight into current possibilities of obtaining the sublimation pressures for molecular crystals from first principles is presented.

Reliable crystal structure predictions from first principles - Nature

The first-principles CSP(aiFF) method developed here was applied to crystals of 15 rigid molecules with 18 known experimental polymorphs. When ...

First-principles modeling of molecular crystals: structures and ...

13 The cohesive energy, E coh , of the crystal is given by E coh = E cryst /Z E gas where E cryst is the energy of the crystal unit cell, E gas is the energy of ...

Calculation of Sublimation Pressures | Crystal Growth & Design

Probing the Accuracy of First-Principles Modeling of Molecular Crystals: Calculation of Sublimation Pressures · Article Views · Altmetric.

First principles terahertz spectroscopy of molecular crystals

In this work, we constructed a series of finite-sized cluster models with varying sizes and an extended periodic crystal model for L-ascorbic acid (L-AA) ...

Predicting Structure of Molecular Crystals from First Principles

A recently developed method, symmetry-adapted perturbation theory based on the density-functional description of monomers [SAPT(DFT)], is shown to be ...

Crystal Structure Prediction from First Principles - NCBI

We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations.

Addressing Challenges for First-Principles Based Modeling of ...

In addition, exploring the vast conformational and structural flexibility of molecular materials is challenging even for empirical potentials: predicting the ...

First-Principles Modeling of Molecular Crystals - ORBilu

The difficulties for computational predictions of molecular crystal polymorphs lie in the high dimensionality of crystallographic and ...

First-principles modeling of molecular crystals - CoLab

First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure ... The understanding of the structure, ...

3.12 First principles crystal structure prediction

In metadynamics,114–116 a molecular dynamics simulation is performed, beginning from a local minimum on the PES. During the simulation, a bias potential is ...

GAtor: A First Principles Genetic Algorithm for Molecular Crystal ...

We present the implementation of GAtor, a massively parallel, first principles genetic algorithm (GA) for molecular crystal structure prediction.

Predicting Molecular Crystal Properties from First Principles - PubMed

Thanks to substantial progress in electronic structure modeling of molecular crystals, attention is now shifting from basic crystal ...

First-Principles Study on the Structural and Thermal Properties of ...

Title: First-Principles Study on the Structural and Thermal Properties of Molecular Crystals and Liquids ; Authors: Ko, Hsin-Yu ; Advisors: Car, Roberto.

First-principles stability ranking of molecular crystal polymorphs with ...

The ability to accurately calculate the relative stabilities of numerous polymorphs of a given molecular crystal is crucial for the success of any molecular ...

Molecular Crystal Calculation Prospects for Structural Phase ...

The accuracy of first-principles calculations for molecular crystals has rapidly improved over the last decade with the contribution of the ...

First Principles Simulations of Optical Rotation of Chiral Molecular ...

In this work, we present simulations of the optical rotation (OR) for five molecular crystals at density functional theory level with ...

First principles predictions of van der Waals bonded inorganic ...

Figure 1): which span the group of densely packed solids (i.e. the fluorite structure of HgF2) to layered materials. (red-HgI2) and molecular crystals (HgCl2 ...

Molecular Crystal - an overview | ScienceDirect Topics

The prediction of molecular crystal structures is a fundamental problem in physical chemistry, which tests both the model for the forces between molecules and ...