Preface: Special Topic: From Quantum Mechanics to Force Fields
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5008887
Reference44 articles.
1. Two-component, ab initio potential energy surface for CO2—H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both
2. Quadratic configuration interaction. A general technique for determining electron correlation energies
3. A simple and efficient CCSD(T)-F12 approximation
4. Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
5. Interpolation of intermolecular potentials using Gaussian processes
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1. Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol;The Journal of Physical Chemistry B;2024-06-04
2. Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties;Journal of Chemical Theory and Computation;2023-12-12
3. Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter;Journal of Chemical Theory and Computation;2022-10-19
4. Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems;Chemical Reviews;2021-07-07
5. Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation;Journal of Chemical Theory and Computation;2021-06-29
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