Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems

Solvation structure and dynamics of Li+ ion in liquid water, methanol and ethanol: A comparison study

(2014) Yongping Zeng et al.   CHEMICAL PHYSICS

Recent developments in QM/MM methods towards open-boundary multi-scale simulations

(2014) Soroosh Pezeshki et al.   MOLECULAR SIMULATION

Wave function methods for fractional electrons

(2013) Stephan N. Steinmann et al.   JOURNAL OF CHEMICAL PHYSICS

Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations

(2013) Bogdan Lev et al.   Journal of Chemical Theory and Computation

Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution

(2013) Csilla Várnai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Car–Parrinello molecular dynamics simulations of Na+ solvation in water, methanol and ethanol

(2012) Yongping Zeng et al.   CHEMICAL PHYSICS LETTERS

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

(2012) Kyoyeon Park et al.   Journal of Chemical Theory and Computation

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

Biomolecular electrostatics and solvation: a computational perspective

(2012) Pengyu Ren et al.   QUARTERLY REVIEWS OF BIOPHYSICS

How polarization damping affects ion solvation dynamics

(2012) Elvira Guàrdia et al.   THEORETICAL CHEMISTRY ACCOUNTS

The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

(2011) Norio Takenaka et al.   CHEMICAL PHYSICS LETTERS

Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds

(2011) Soroosh Pezeshki et al.   Journal of Chemical Theory and Computation

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

QM/MM simulation of liquid water with an adaptive quantum region

(2011) Noam Bernstein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the Importance of Lennard–Jones Parameter Calibration in QM/MM Framework: Reaction Path Tracing via Free Energy Gradient Method for Ammonia Ionization Process in Aqueous Solution

(2010) Yoshiyuki Koyano et al.   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

The polarizable point dipoles method with electrostatic damping: Implementation on a model system

(2010) Jonàs Sala et al.   JOURNAL OF CHEMICAL PHYSICS

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter

(2010) Steven O. Nielsen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling

(2010) A. B. Poma et al.   PHYSICAL REVIEW LETTERS

Na+, K+ and Tl+ hydration from QM/MM computations and MD simulations with a polarizable force field

(2010) Bogdan B. Lev et al.   Interdisciplinary Sciences-Computational Life Sciences

Second-Order Perturbation Theory with Fractional Charges and Fractional Spins

(2009) Aron J. Cohen et al.   Journal of Chemical Theory and Computation

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Properties of a Method for Performing Adaptive, Multilevel QM Simulations of Complex Chemical Reactions in the Gas-Phase

(2009) M. Graham Guthrie et al.   Journal of Chemical Theory and Computation

Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond

(2009) Yan Zhang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

(2008) Xiancheng Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible-Boundary Quantum-Mechanical/Molecular-Mechanical Calculations:  Partial Charge Transfer between the Quantum-Mechanical and Molecular-Mechanical Subsystems

(2008) Yan Zhang et al.   Journal of Chemical Theory and Computation