(Q57278584)

https://api.crossref.org/works/10.1039%2FC3CP44417A

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

General parameterized SCF model for free energies of solvation in aqueous solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Molecular properties in solution described with a continuum solvation model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Bathochromic Shift in Green Fluorescent Protein: A Puzzle for QM/MM Approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD): methanol in water.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Quantum mechanical continuum solvation models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

QM/MM methods for biomolecular systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A universal approach to solvation modeling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Analytic energy gradient in combined second-order Møller-Plesset perturbation theory and polarizable force field calculation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

High-accuracy computation of reaction barriers in enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Simple Formulas for Improved Point-Charge Electrostatics in Classical Force Fields and Hybrid Quantum Mechanical/Molecular Mechanical Embedding.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Classical polarization in hybrid QM/MM methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Continuous surface charge polarizable continuum models of solvation. I. General formalism.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A variational formulation of the polarizable continuum model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

CCSD-PCM: improving upon the reference reaction field approximation at no cost.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Long-Range Electrostatic Effects in QM/MM Studies of Enzymatic Reactions: Application of the Solvated Macromolecule Boundary Potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Time-dependent density functional theory for molecules in liquid solutions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Practical computation of electronic excitation in solution: vertical excitation model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Nonequilibrium formulation of infrared frequencies and intensities in solution: Analytical evaluation within the polarizable continuum model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths, and bond angles of the GTP ligand induced by the Ras-protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

QM/MM vibrational mode tracking

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Assignment of the vibrational spectra of enzyme-bound tryptophan tryptophyl quinones using a combined QM/MM approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Hydrogen Bond versus Polar Effects: An Ab Initio Analysis on n → π* Absorption Spectra and N Nuclear Shieldings of Diazines in Solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Solvent Effects on Nuclear Shieldings: Continuum or Discrete Solvation Models To Treat Hydrogen Bond and Polarity Effects?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Ab Initio Calculations of17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A polarizable continuum model for molecules at diffuse interfaces.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Polarity-sensitive fluorescent probes in lipid bilayers: bridging spectroscopic behavior and microenvironment properties.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Energy flow in the cryptophyte PE545 antenna is directed by bilin pigment conformation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Real-world predictions from ab initio molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A time-dependent polarizable continuum model: theory and application

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Toward a General Formulation of Dispersion Effects for Solvation Continuum Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Continuum Solvation Models: What Else Can We Learn from Them?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Polarizable continuum model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Simulation of volume polarization in reaction field theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

A Variational Definition of Electrostatic Potential Derived Charges

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Toward a Practical Method for Adaptive QM/MM Simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A

Compatibility of Quantum Chemical Methods and Empirical (MM) Water Models in Quantum Mechanics/Molecular Mechanics Liquid Water Simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP44417A