Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules

Communication: Quasi-robust local density fitting

(2018) David P. Tew   JOURNAL OF CHEMICAL PHYSICS

Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)

(2018) Peter Pinski et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Dandan Yuan et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)

(2017) Max Schwilk et al.   Journal of Chemical Theory and Computation

Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters

(2016) Nityananda Sahu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules

(2015) Krishnan Raghavachari et al.   CHEMICAL REVIEWS

Energy-Based Molecular Fragmentation Methods

(2015) Michael A. Collins et al.   CHEMICAL REVIEWS

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17

(2015) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor

(2015) Arjun Saha et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors

(2015) Hans-Joachim Werner et al.   Journal of Chemical Theory and Computation

Structures, energetics and vibrational spectra of (H2O)32clusters: a journey from model potentials to correlated theory

(2015) Nityananda Sahu et al.   MOLECULAR PHYSICS

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

(2015) Dmytro Bykov et al.   MOLECULAR PHYSICS

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters

(2014) Nityananda Sahu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Quantum Chemical Investigations on Molecular Clusters

(2014) Shridhar R. Gadre et al.   CHEMICAL REVIEWS

Appraisal of molecular tailoring approach for large clusters

(2013) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring

(2012) Jonathan P. Furtado et al.   Journal of Physical Chemistry Letters

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

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

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers

(2011) Milind M. Deshmukh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method

(2010) Anuja P. Rahalkar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Enabling ab initio Hessian and frequency calculations of large molecules

(2008) Anuja P. Rahalkar et al.   JOURNAL OF CHEMICAL PHYSICS

MeTA studio: A cross platform, programmable IDE for computational chemist

(2008) V. Ganesh   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach

(2008) M. Elango et al.   JOURNAL OF PHYSICAL CHEMISTRY A