Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Triangular Nickel Complexes Derived from 2-Pyridylcyanoxime: An Approach to the Magnetic Properties of the [Ni3(μ3-OH){pyC(R)NO}3]2+ Core

(2012) Jordi Esteban et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthesis, Structure, and Magnetic Properties of Regular Alternating μ-bpm/di-μ-X Copper(II) Chains (bpm = 2,2′-bipyrimidine; X = OH, F)

(2012) Nadia Marino et al.   INORGANIC CHEMISTRY

Hexanuclear Copper(II) Cages Built on a Central {μ3–O···H···μ3–O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies

(2012) Saskia Speed et al.   INORGANIC CHEMISTRY

PDB Ligand Conformational Energies Calculated Quantum-Mechanically

(2012) Markus Sitzmann et al.   Journal of Chemical Information and Modeling

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

(2012) Johannes Kirchmair et al.   Journal of Chemical Information and Modeling

Comparison of the performance of exact-exchange-based density functional methods

(2012) Fenglai Liu et al.   JOURNAL OF CHEMICAL PHYSICS

The Effect of Newly Developed OPLS-AA Alanyl Radical Parameters on Peptide Secondary Structure

(2012) Michael C. Owen et al.   Journal of Chemical Theory and Computation

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

(2012) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450

(2012) Thomas F. Hughes et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation

(2012) Dmitry Lupyan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Frozen Analogue Approach to Aminopyridinylimidazoles Leading to Novel and Promising p38 MAP Kinase Inhibitors

(2012) Roland Selig et al.   JOURNAL OF MEDICINAL CHEMISTRY

Polarized Raman Spectroscopy of Oligothiophene Crystals To Determine Unit Cell Orientation

(2012) John C. Heckel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Autoxidation Stability of Ether- and Amide-Based Electrolyte Solvents for Li–Air Batteries

(2012) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)

(2012) Hyungjun Kim et al.   Journal of Physical Chemistry Letters

Substrate-Assisted Catalytic Mechanism of O-GlcNAc Transferase Discovered by Quantum Mechanics/Molecular Mechanics Investigation

(2012) Igor Tvaroška et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles

(2012) Jing Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of dihydropyrazine on structures and charge transport properties of N-heteropentacenes matters: A theoretical investigation

(2012) Xian-Kai Chen et al.   ORGANIC ELECTRONICS

A pass too far: dissociation of internal energy selected paracyclophane cations, theory and experiment

(2012) Patrick Hemberger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation

(2012) Thomas F. Hughes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities

(2012) L. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrochemical properties of nitrogen-doped carbon nanotube anode in Li-ion batteries

(2011) L.G. Bulusheva et al.   CARBON

Oxidative Metabolism of a Quinoxaline Derivative by Xanthine Oxidase in Rodent Plasma

(2011) Raman Sharma et al.   CHEMICAL RESEARCH IN TOXICOLOGY

The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism

(2011) Daniel Aravena et al.   CHEMISTRY-A EUROPEAN JOURNAL

Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

(2011) Lars Goerigk et al.   CHEMPHYSCHEM

Ni-2,3-thiophenedithiolate Anions in New Architectures: An In-Line Mixed-Valence Ni Dithiolene (Ni4-S12) Cluster

(2011) Ana I. S. Neves et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Magnetic Exchange Interactions and Magneto-Structural Correlations in Heterobridged μ-Phenoxo-μ1,1-Azide Dinickel(II) Compounds: A Combined Experimental and Theoretical Exploration

(2011) Sujit Sasmal et al.   INORGANIC CHEMISTRY

Identification of Novel Malarial Cysteine Protease Inhibitors Using Structure-Based Virtual Screening of a Focused Cysteine Protease Inhibitor Library

(2011) Falgun Shah et al.   Journal of Chemical Information and Modeling

A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules

(2011) Jacob Poehlsgaard et al.   Journal of Chemical Information and Modeling

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism

(2011) Jianing Li et al.   Journal of Chemical Theory and Computation

Parameterization of a B3LYP Specific Correction for Noncovalent Interactions and Basis Set Superposition Error on a Gigantic Data Set of CCSD(T) Quality Noncovalent Interaction Energies

(2011) Severin T. Schneebeli et al.   Journal of Chemical Theory and Computation

Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?

(2011) Runhua Kang et al.   Journal of Chemical Theory and Computation

Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry

(2011) Zheng Fu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Can we really do computer-aided drug design?

(2011) Matthew Segall   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Molecular simulation methods in drug discovery: a prospective outlook

(2011) Xavier Barril et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery of 3-(2,6-Dichloro-3,5-dimethoxy-phenyl)-1-{6-[4-(4-ethyl-piperazin-1-yl)-phenylamino]-pyrimidin-4-yl}-1-methyl-urea (NVP-BGJ398), A Potent and Selective Inhibitor of the Fibroblast Growth Factor Receptor Family of Receptor Tyrosine Kinase

(2011) Vito Guagnano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides

(2011) Paul Bamborough et al.   JOURNAL OF MEDICINAL CHEMISTRY

Oxadiazoles in Medicinal Chemistry

(2011) Jonas Boström et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of the Indole−Benzene Dimer Revisited

(2011) Himansu S. Biswal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the Sources of the Magnetic Anisotropy in a Family of Cyanide-Bridged Ni9Mo6and Ni9W6Systems: A Density Functional Theory Study

(2011) Yi-Quan Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Solvent Stability in Aprotic Electrolyte Li–Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2•–)

(2011) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic Investigation of the Catalytic Cycle of a Single Site Ruthenium Oxygen Evolving Complex Using Density Functional Theory

(2011) Thomas F. Hughes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2)

(2011) Lingle Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Mechanical/Molecular Mechanical Study of the HDV Ribozyme: Impact of the Catalytic Metal Ion on the Mechanism

(2011) Abir Ganguly et al.   Journal of Physical Chemistry Letters

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes

(2011) Vyacheslav S. Bryantsev et al.   Journal of Physical Chemistry Letters

Remarkable Stereospecific Conjugate Additions to the Hsp90 Inhibitor Celastrol

(2011) Lada Klaić et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the Different Dioxygen Activation Pathways of Methane and Toluene Monooxygenase Hydroxylases

(2011) Arteum D. Bochevarov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phosphoramidite Gold(I)-Catalyzed Diastereo- and Enantioselective Synthesis of 3,4-Substituted Pyrrolidines

(2011) Ana Z. González et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Functionalization of Rhenium Aryl Bonds by O-Atom Transfer

(2011) Steven M. Bischof et al.   ORGANOMETALLICS

Synthesis and Characterization of the κ2-acac-O,OComplex OsIV(acac)2PhCl and Study of CH Activation with Benzene

(2011) Kenneth J. H. Young et al.   ORGANOMETALLICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry

(2011) A. C. Fahrenbach et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

NWChem: scalable parallel computational chemistry

(2011) H.J.J. van Dam et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Binding of β-d-Glucosides and β-d-Mannosides by Rice and Barley β-d-Glycosidases with Distinct Substrate Specificities

(2010) Teerachai Kuntothom et al.   BIOCHEMISTRY

SAR of tertiary carbinamine derived BACE1 inhibitors: Role of aspartate ligand amine pKa in enzyme inhibition

(2010) Hemaka A. Rajapakse et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

QSAR in the Pharmaceutical Research Setting: QSAR Models for Broad, Large Problems

(2010) D.G. Sprous et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Extended Fe4 butterfly complexes: theoretical analysis of magnetic properties and magnetostructural maps

(2010) Silvia Gomez-Coca et al.   DALTON TRANSACTIONS

Synthesis, crystal structure and magnetic properties of two oxalato-bridged dimetallic trinuclear complexes combined with a polar cation

(2010) Emilio Pardo et al.   DALTON TRANSACTIONS

Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged NiII4Cyclic Clusters

(2010) Sujit Sasmal et al.   INORGANIC CHEMISTRY

Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17Complexes—A Density Functional Theory Approach

(2010) Eduard Cremades et al.   INORGANIC CHEMISTRY

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC

(2010) Michelle Lynn Hall et al.   Journal of Chemical Theory and Computation

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes

(2010) Thomas F. Hughes et al.   Journal of Chemical Theory and Computation

Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: How to quickly parallelize legacy code

(2010) Christoph van Wüllen   JOURNAL OF COMPUTATIONAL CHEMISTRY

Factor Xa Inhibitors: Next-Generation Antithrombotic Agents

(2010) Donald J. P. Pinto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Intramolecular Hydrogen Bonding in Medicinal Chemistry

(2010) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Iridium catalyzed hydrogenation of CO2 under basic conditions—Mechanistic insight from theory☆

(2010) Mårten S.G. Ahlquist   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

A computational study of phosphine ligand effects in Suzuki–Miyaura coupling☆

(2010) Jesús Jover et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

(2010) Steven G. Smith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

E-Type Delayed Fluorescence of a Phosphine-Supported Cu2(μ-NAr2)2Diamond Core: Harvesting Singlet and Triplet Excitons in OLEDs∥

(2010) Joseph C. Deaton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Selective Halogenation by SyrB2: A Computational Study

(2010) Tomasz Borowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural evolution during the reduction of chemically derived graphene oxide

(2010) Akbar Bagri et al.   Nature Chemistry

Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study

(2010) Steven M. Bischof et al.   ORGANOMETALLICS

Atomic-Level Characterization of the Structural Dynamics of Proteins

(2010) D. E. Shaw et al.   SCIENCE

The stereochemical assignment of acyclic polyols: a computational study of the NMR data of a library of stereopentad sequences from polyketide natural products

(2010) Steven G. Smith et al.   TETRAHEDRON

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

(2009) Erin R. Johnson et al.   CANADIAN JOURNAL OF CHEMISTRY

C–H activation in strongly acidic media. The co-catalytic effect of the reaction medium

(2009) Mårten Ahlquist et al.   CHEMICAL COMMUNICATIONS

Long-timescale molecular dynamics simulations of protein structure and function

(2009) John L Klepeis et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Theoretical Methods Enlighten Magnetic Properties of a Family of Mn6Single-Molecule Magnets

(2009) Eduard Cremades et al.   INORGANIC CHEMISTRY

Comparison of Nine Programs Predicting pKaValues of Pharmaceutical Substances

(2009) Chenzhong Liao et al.   Journal of Chemical Information and Modeling

Localized Orbital Corrections for the Barrier Heights in Density Functional Theory

(2009) Michelle Lynn Hall et al.   Journal of Chemical Theory and Computation

QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism

(2009) Li Tian et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Role of the Hydrogen Bonding Heteroatom−Lys53 Interaction between the p38α Mitogen-Activated Protein (MAP) Kinase and Pyridinyl-Substituted 5-Membered Heterocyclic Ring Inhibitors

(2009) Bassam Abu Thaher et al.   JOURNAL OF MEDICINAL CHEMISTRY

Iron bis(arylimino)pyridine precursors activated to catalyze ethylene oligomerization as studied by DFT and QSAR approaches

(2009) Guillaume Fayet et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Metathesis of carbonyl containing olefins by 2nd generation Ru alkylidene catalysts: A computational study

(2009) Serguei Fomine et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

(2009) Peter Comba et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Study of a Polymeric Reverse Osmosis Membrane

(2009) Edward Harder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Modeling of the Electronic Structure of Oligothiophenes with Various Side Chains

(2009) Ting Wang et al.   Journal of Physical Chemistry C

Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations

(2009) Severin T. Schneebeli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon−Hydrogen Bond Activation

(2009) Daniel H. Ess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Frustrated Rotations in Single-Molecule Junctions

(2009) Young S. Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism for Activation of Molecular Oxygen bycis- andtrans-(Pyridine)2Pd(OAc)H: Pd0versus Direct Insertion

(2009) Jason M. Keith et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts

(2009) Mårten Ahlquist et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oxy-Functionalization of Nucleophilic Rhenium(I) Metal Carbon Bonds Catalyzed by Selenium(IV)

(2009) William J. Tenn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Temperature Dependence of Blue Phosphorescent Cyclometalated Ir(III) Complexes

(2009) Tissa Sajoto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Many-Body Polarization Effects and the Membrane Dipole Potential

(2009) Edward Harder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A bonding model for gold(I) carbene complexes

(2009) Diego Benitez et al.   Nature Chemistry

Synthesis of cyanated tetracenes as the organic semiconductors

(2009) An Li et al.   ORGANIC ELECTRONICS

On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions

(2009) Diego Benitez et al.   ORGANIC LETTERS

Synthesis, Characterization, and Physical Properties of Cyclometalated Iridium(III) Complexes with 2-Phenylthiophene or 2-Phenylfuran Ligands

(2009) Xiaofan Ren et al.   ORGANOMETALLICS

Unexpected electron transfer mechanism upon AdoMet cleavage in radical SAM proteins

(2009) Y. Nicolet et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemical reactivity of second-row transition metal clusters from Hückel-type calculations

(2009) Gaston Berthier et al.   THEORETICAL CHEMISTRY ACCOUNTS

Comparative Evaluation of in Silico pKaPrediction Tools on the Gold Standard Dataset

(2009) György T. Balogh et al.   Quantitative structure-activity relationships & combinatorial science

Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2RuCHR)

(2008) Diego Benitez et al.   CHEMICAL COMMUNICATIONS

2D Copper(II) Complex Built fromN-Methyl-1,3-diamino-2-propanolate and Azide Ligands: Structure, Magnetic, and DFT Studies

(2008) M. Salah El Fallah et al.   INORGANIC CHEMISTRY

High-efficiency, low-voltage phosphorescent organic light-emitting diode devices with mixed host

(2008) Marina E. Kondakova et al.   JOURNAL OF APPLIED PHYSICS

Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions

(2008) Dahlia A. Goldfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional localized orbital corrections for transition metals

(2008) David Rinaldo et al.   JOURNAL OF CHEMICAL PHYSICS

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT models for active sites on high temperature water-gas shift catalysts

(2008) R.M. Van Natter et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Ionization-Specific Prediction of Blood–Brain Permeability

(2008) Kiril Lanevskij et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences

(2008) Josef Skopalík et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes

(2008) Wendy H. Howie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An amphiphilic C60 penta-addition derivative as a new U-type molecular rectifier

(2008) S ACHARYA et al.   ORGANIC ELECTRONICS

A density functional study on the nature of the adsorption complex between isobutane and H-ZSM5 and its implication for the mechanism of activation of alkane molecules over H-ZSM5 zeolite

(2007) Ivan Milas et al.   APPLIED CATALYSIS A-GENERAL

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

(2007) E. M Sproviero et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES