Lista de obras -

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems

artículo científico publicado en 2012

Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides

artículo científico publicado en 2016

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.

artículo científico publicado en 2017

Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures

artículo científico publicado en 2017

Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

scientific article published on 17 April 2020

Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methods

artículo científico publicado en 2015

An On-the-fly Approach to Construct Generalized Energy‒Based Fragmentation Machine Learning Force Fields of Complex Systems

scientific article published on 27 May 2020

An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix ⬇️

artículo científico publicado el 7 de octubre de 2011

An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules

artículo científico publicado en 2012

Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems

scientific article published on 31 May 2019

Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?

artículo científico publicado en 2016

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method

artículo científico publicado en 2017

Cluster-in-Molecule Local Correlation Approach for Periodic Systems

scientific article published on 05 April 2019

Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems

artículo científico publicado en 2021

Cluster-in-molecule local correlation method for large systems

artículo científico publicado en 2013

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems

artículo científico publicado en 2016

Cooperativity in Long α- and 310-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential ⬇️

artículo científico publicado el 8 de septiembre de 2011

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

artículo científico publicado en 2015

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

artículo científico publicado en 2016

Diffusion of Atomic Oxygen on the Si(100) Surface

artículo científico publicado en 2010

Factor Analysis of Conformations and NMR Signals of Rotaxanes: AIMD and Polarizable MD Simulations

artículo científico publicado en 2016

Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions

artículo científico publicado en 2008

Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems

artículo científico publicado en 2018

Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems

artículo científico publicado en 2016

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20.

artículo científico publicado en 2014

Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates.

artículo científico publicado en 2014

Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules

artículo científico publicado en 2007

Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach

artículo científico publicado en 2008

H2 Activation by Heterobimetallic Gold(I)/Platinum(0) Complex: Theoretical Understanding of Electronic Processes and Prediction on More Active Species

artículo científico publicado en 2020

Homolytic Cleavage of a B-B Bond by the Cooperative Catalysis of Two Lewis Bases: Computational Design and Experimental Verification

artículo científico publicado en 2016

How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases

scientific article published on 01 February 2019

Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†

artículo científico publicado en 2010

Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems

artículo científico publicado en 2014

Improved generalized energy-based fragmentation approach and its applications to the binding energies of supramolecular complexes

artículo científico publicado en 2019

LSQC: Low scaling quantum chemistry program

artículo científico publicado en 2014

Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods

artículo científico publicado en 2009

Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions

artículo científico publicado en 2013

Local correlation calculations using standard and renormalized coupled-cluster approaches

artículo científico publicado en 2009

Multilevel extension of the cluster-in-molecule local correlation methodology: merging coupled-cluster and Møller-Plesset perturbation theories

artículo científico publicado en 2010

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions

artículo científico publicado en 2016

Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach

artículo científico publicado en 2020

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method

artículo científico publicado en 2018

The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

artículo científico publicado en 2012

The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications

artículo científico publicado en 2012

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

artículo científico publicado en 2014

Theoretical study on conformation dynamics of three-station molecular shuttle in different environments and its influence on NMR chemical shifts and binding interactions.

artículo científico publicado en 2014

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

article

Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design

artículo científico publicado en 2015

Lista de obras de

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems

Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.

Accurate Relative Energies and Binding Energies of Large Ice-Liquid Water Clusters and Periodic Structures

Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methods

An On-the-fly Approach to Construct Generalized Energy‒Based Fragmentation Machine Learning Force Fields of Complex Systems

An efficient linear scaling procedure for constructing localized orbitals of large molecules based on the one-particle density matrix ⬇️

An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules

Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems

Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?

Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method

Cluster-in-Molecule Local Correlation Approach for Periodic Systems

Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems

Cluster-in-molecule local correlation method for large systems

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems

Cooperativity in Long α- and 310-Helical Polyalanines: Both Electrostatic and van der Waals Interactions Are Essential ⬇️

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?

Diffusion of Atomic Oxygen on the Si(100) Surface

Factor Analysis of Conformations and NMR Signals of Rotaxanes: AIMD and Polarizable MD Simulations

Fragmentation-based QM/MM simulations: length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions

Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems

Generalized Energy-Based Fragmentation Approach for Localized Excited States of Large Systems

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20.

Generalized energy-based fragmentation approach and its applications to macromolecules and molecular aggregates.

Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules

Geometry optimizations and vibrational spectra of large molecules from a generalized energy-based fragmentation approach

H2 Activation by Heterobimetallic Gold(I)/Platinum(0) Complex: Theoretical Understanding of Electronic Processes and Prediction on More Active Species

Homolytic Cleavage of a B-B Bond by the Cooperative Catalysis of Two Lewis Bases: Computational Design and Experimental Verification

How intermolecular interactions influence electronic absorption spectra: insights from the molecular packing of uracil in condensed phases

Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†

Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems

Improved generalized energy-based fragmentation approach and its applications to the binding energies of supramolecular complexes

LSQC: Low scaling quantum chemistry program

Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods

Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions

Local correlation calculations using standard and renormalized coupled-cluster approaches

Multilevel extension of the cluster-in-molecule local correlation methodology: merging coupled-cluster and Møller-Plesset perturbation theories

Simulations of molecular self-assembled monolayers on surfaces: packing structures, formation processes and functions tuned by intermolecular and interfacial interactions

Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method

The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations

The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications

The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

Theoretical study on conformation dynamics of three-station molecular shuttle in different environments and its influence on NMR chemical shifts and binding interactions.

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design