The Generalized Energy-Based Fragmentation Approach with an Improved Fragmentation Scheme: Benchmark Results and Illustrative Applications

Development of the four-body corrected fragment molecular orbital (FMO4) method

(2011) Tatsuya Nakano et al.   CHEMICAL PHYSICS LETTERS

Organic fluorine compounds: a great opportunity for enhanced materials properties

(2011) Ricarda Berger et al.   CHEMICAL SOCIETY REVIEWS

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

(2011) Graham D. Fletcher 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

Combined Fragmentation Method: A Simple Method for Fragmentation of Large Molecules

(2011) Hai-Anh Le et al.   Journal of Chemical Theory and Computation

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

(2011) Shugui Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Catalytic Roles of Active-Site Residues in 2-Methyl-3-hydroxypyridine-5-carboxylic Acid Oxygenase: An ONIOM/DFT Study

(2011) Boxue Tian et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The art of stacking: structural folding and self-assembly of branched π-conjugation assisted by O–H⋯O and C–H⋯F hydrogen bonds

(2010) Ho Yong Lee et al.   CHEMICAL COMMUNICATIONS

On the applicability of fragmentation methods to conjugated π systems within density functional framework

(2010) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules

(2010) Shugui Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene

(2010) Oscar Bertran et al.   Journal of Physical Chemistry C

Torsionally ResponsiveC3-Symmetric Azo Dyes: Azo−Hydrazone Tautomerism, Conformational Switching, and Application for Chemical Sensing

(2010) Ho Yong Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications

(2009) Dmitri G. Fedorov et al.   JOURNAL OF CHEMICAL PHYSICS

The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method

(2009) Dmitri G. Fedorov   JOURNAL OF CHEMICAL PHYSICS

Accurate treatment of nonbonded interactions within systematic molecular fragmentation

(2009) Matthew A. Addicoat et al.   JOURNAL OF CHEMICAL PHYSICS

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

(2009) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Multilevel Fragment-Based Approach (MFBA): A Novel Hybrid Computational Method for the Study of Large Molecules

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Understanding the Role of Intra- and Intermolecular Interactions in the Formation of Single- and Double-Helical Structures of Aromatic Oligoamides: A Computational Study

(2009) Hao Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation

(2009) Hai-Anh Le et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Enabling ab initio Hessian and frequency calculations of large molecules

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

WebMTA: A web-interface forab initiogeometry optimization of large molecules using molecular tailoring approach

(2008) Ritwik Kavathekar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach

(2008) Weijie Hua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dendritic Molecular Switch: Chiral Folding and Helicity Inversion

(2008) Xuan Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY