ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfaces.

Flexible Force Field Parameterization through Fitting on the Ab Initio derived Elastic Tensor. J Chem Theory Comput (2017) 0.75

Altering chemosensitivity by modulating translation elongation. PLoS One (2009) 1.68

DFT study of Co-C bond cleavage in the neutral and one-electron-reduced alkyl-cobalt(III) phthalocyanines. J Phys Chem B (2008) 1.06

Structure modulated electronic contributions to metalloenediyne reactivity: synthesis and thermal Bergman cyclization of MLX2 compounds. Inorg Chem (2009) 1.02

Esomeprazole 40 mg and 20 mg is efficacious in the long-term management of patients with endoscopy-negative gastro-oesophageal reflux disease: a placebo-controlled trial of on-demand therapy for 6 months. Eur J Gastroenterol Hepatol (2002) 0.98

Critical oropharyngocutaneous fistulas after microsurgical head and neck reconstruction: indications for management using the "tissue-plug" technique. Plast Reconstr Surg (2003) 0.89

Photothermally induced Bergman cyclization of metalloenediynes via near-infrared ligand-to-metal charge-transfer excitation. Inorg Chem (2003) 0.89

An assessment of computational methods for obtaining structural information of moderately flexible biomolecules from ion mobility spectrometry. J Am Soc Mass Spectrom (2012) 0.88

Mechanisms of water oxidation catalyzed by ruthenium diimine complexes. Inorg Chem (2008) 0.84

Reductive cleavage mechanism of methylcobalamin: elementary steps of Co-C bond breaking. J Phys Chem B (2007) 0.82

Reversed-phase high-performance liquid chromatography method with coulometric electrochemical and ultraviolet detection for the quantification of vitamins B(1) (thiamine), B(6) (pyridoxamine, pyridoxal and pyridoxine) and B(12) in animal and plant foods. J Chromatogr A (2007) 0.81

Resonance Raman enhancement of FeIV=O stretch in high-valent iron porphyrins: an insight from TD-DFT calculations. J Inorg Biochem (2006) 0.81

Ligand substituent effect observed for ytterbocene 4'-cyano-2,2':6',2' '-terpyridine. Inorg Chem (2005) 0.79

Hydration properties of aqueous Pb(II) ion. Inorg Chem (2008) 0.79

Ferrous iron reduction of superoxide, a proton-coupled electron-transfer four-point test. J Phys Chem A (2009) 0.78

Thermodynamic and structural features of aqueous Ce(III). J Phys Chem A (2008) 0.78

Electronic structure of one-electron-oxidized form of the methylcobalamin cofactor: spin density distribution and pseudo-Jahn-teller effect. Inorg Chem (2013) 0.77

Trends in aqueous hydration across the 4f period assessed by reliable computational methods. Inorg Chem (2010) 0.77

Analysis of wave functions for open-shell molecules. Phys Chem Chem Phys (2007) 0.76

A porous metal-organic replica of α-PbO2 for capture of nerve agent surrogate. J Am Chem Soc (2010) 0.75

Correction: Intermolecular network analysis of the liquid and vapor interfaces of pentane and water: microsolvation does not trend with interfacial properties. Phys Chem Chem Phys (2015) 0.75

Static electric dipole polarizabilities of tri- and tetravalent U, Np, and Pu ions. J Phys Chem A (2013) 0.75

Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes. Chem Commun (Camb) (2003) 0.75

Intermolecular network analysis of the liquid and vapor interfaces of pentane and water: microsolvation does not trend with interfacial properties. Phys Chem Chem Phys (2014) 0.75

MoleculaRnetworks: an integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation. J Comput Chem (2012) 0.75

Integrated computational and experimental protocol for understanding Rh(III) speciation in hydrochloric and nitric acid solutions. Inorg Chem (2014) 0.75

Model-free test of local-density mean-field behavior in electric double layers. Phys Rev E Stat Nonlin Soft Matter Phys (2013) 0.75

Sensitivity of the properties of ruthenium "blue dimer" to method, basis set, and continuum model. J Chem Phys (2012) 0.75

Coupled-cluster, Möller Plesset (MP2), density fitted local MP2, and density functional theory examination of the energetic and structural features of hydrophobic solvation: water and pentane. J Chem Phys (2012) 0.75

ChemNetworks: a complex network analysis tool for chemical systems. J Comput Chem (2013) 0.75

Novel analysis of cation solvation using a graph theoretic approach. J Phys Chem B (2012) 0.75

Correlation between rheological properties of zinc carboxylate liquids and molecular structure. J Phys Chem B (2007) 0.75

Preferential solvation of metastable phases relevant to topological control within the synthesis of metal-organic frameworks. Inorg Chem (2014) 0.75

"Covalent hydration" reactions in model monomeric Ru 2,2'-bipyridine complexes: thermodynamic favorability as a function of metal oxidation and overall spin states. Inorg Chem (2011) 0.75