scholarly article | Q13442814 |
P356 | DOI | 10.1063/1.3603450 |
P698 | PubMed publication ID | 21744886 |
P50 | author | Krishnan Raghavachari | Q15824458 |
P2093 | author name string | Hrant P Hratchian | |
Michael J Frisch | |||
Aliaksandr V Krukau | |||
Priya V Parandekar | |||
P2860 | cites work | Direct calculation of electron density in density-functional theory | Q27346728 |
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme | Q28291671 | ||
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations | Q29305558 | ||
X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water | Q33863202 | ||
Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory | Q33946765 | ||
On the Interfragment Exchange in the X-Pol Method | Q34070136 | ||
The Design of a Next Generation Force Field: The X-POL Potential | Q34599801 | ||
Computer simulations of enzyme catalysis: methods, progress, and insights | Q35062620 | ||
Exploring potential energy surfaces for chemical reactions: an overview of some practical methods | Q35179798 | ||
Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals | Q35782812 | ||
The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field | Q37165305 | ||
A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes | Q37330116 | ||
QM/MM methods for biomolecular systems | Q37378676 | ||
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons | Q37411726 | ||
The effective fragment potential: small clusters and radial distribution functions | Q38449419 | ||
Generalized X-Pol Theory and Charge Delocalization States. | Q40333977 | ||
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 | Q40335366 | ||
Modeling styrene-styrene interactions | Q46888595 | ||
Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes. | Q47918225 | ||
Automatically generated Coulomb fitting basis sets: design and accuracy for systems containing H to Kr. | Q50927895 | ||
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter. | Q51134851 | ||
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM. | Q51630551 | ||
Fast fragments: the development of a parallel effective fragment potential method. | Q51635582 | ||
ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. | Q51711707 | ||
QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. | Q51896520 | ||
Classical polarization in hybrid QM/MM methods. | Q51941603 | ||
Toward a systematic molecular orbital theory for excited states | Q56335062 | ||
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry | Q56442893 | ||
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches | Q57235386 | ||
The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution | Q57278698 | ||
QM/MM Methods for Biological Systems | Q57397914 | ||
Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches | Q57398161 | ||
QM/MM: what have we learned, where are we, and where do we go from here? | Q57402150 | ||
Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics | Q57402217 | ||
P433 | issue | 1 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 014105 | |
P577 | publication date | 2011-07-01 | |
P1433 | published in | Journal of Chemical Physics | Q900472 |
P1476 | title | QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. | |
P478 | volume | 135 |
Q28816938 | MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex |
Q36035279 | Multilevel X-Pol: a fragment-based method with mixed quantum mechanical representations of different fragments |
Q38676840 | Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs. |
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