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E Chamorro et al.
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Quantum mechanical continuum solvation models
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Nuclear-magnetic-resonance shielding constants calculated by pseudospectral methods
YX Cao et al.
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Design of C2-chiral diamines that are computationally predicted to be a million-fold more basic than the original proton sponges
RW Alder
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Evaluation of computational chemistry methods: Crystallographic and cheminformatics analysis of aminothiazole methoximes
T Ercanli et al.
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Molecular (hyper)polarizabilities computed by pseudospectral methods
YX Cao et al.
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Do Fukui function maxima relate to sites of metabolism? A critical case study
ME Beck
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Pseudospectral local second-order Moller-Plesset methods for computation of hydrogen bonding energies of molecular pairs
GA Kaminski et al.
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KD Nielson et al.
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Quantum interference in polycyclic hydrocarbon molecular wires
D Walter et al.
CHEMICAL PHYSICS (2004)
Dioxygen activation in methane monooxygenase: A theoretical study
BF Gherman et al.
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AD Mackerell et al.
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Cytochrome P450CAM enzymatic catalysis cycle: A quantum mechanics molecular mechanics study
V Guallar et al.
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A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubes
WQ Deng et al.
NANO LETTERS (2004)
Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals
OA Vydrov et al.
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Docking and scoring in virtual screening for drug discovery: Methods and applications
DB Kitchen et al.
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First-shell solvation of ion pairs: Correction of systematic errors in implicit solvent models
ZY Yu et al.
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Ureases:: Quantum chemical calculations on cluster models
D Suárez et al.
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Density functional theory study of benzene oxidation over Fe-ZSM-5
JA Ryder et al.
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X-ray structures and complete NMR assignment by DFT calculations of [Os(bpy)2(CO)Cl]PF6 and [Os(bpy)2(CO)H]PF6 complexes
R Gobetto et al.
ORGANOMETALLICS (2003)
Shock waves in high-energy materials: The initial chemical events in nitramine RDX
A Strachan et al.
PHYSICAL REVIEW LETTERS (2003)
The dehydrogenation and cracking reactions of isobutane over the ZSM-5 zeolite
I Milas et al.
CHEMICAL PHYSICS LETTERS (2003)
Frozen density functional free energy simulations of redox proteins: Computational studies of the reduction potential of plastocyanin and rusticyanin
MHM Olsson et al.
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Reversible dioxygen binding to hemerythrin
M Wirstam et al.
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Force field influence on the observation of π-helical protein structures in molecular dynamics simulations
M Feig et al.
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Development of a polarizable force field for proteins via ab initio quantum chemistry:: First generation model and gas phase tests
GA Kaminski et al.
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Computer simulation of a green chemistry room-temperature ionic solvent
CJ Margulis et al.
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Force field validation using protein side chain prediction
MP Jacobson et al.
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A density functional study of O-O bond cleavage for a biomimetic non-heme iron complex demonstrating an FeV-intermediate
A Bassan et al.
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Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density
F De Proft et al.
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Computing redox potentials in solution: Density functional theory as a tool for rational design of redox agents
MH Baik et al.
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Absolute pKa determinations for substituted phenols
MD Liptak et al.
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Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods
JJ Klicic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
D Cremer
MOLECULAR PHYSICS (2001)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Accurate pKa calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods
MD Liptak et al.
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Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
GA Kaminski et al.
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New developments in applying quantum mechanics to proteins
V Gogonea et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2001)
Methane partial oxidation in iron zeolites: theory versus experiment
PP Knops-Gerrits et al.
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A model rebound mechanism of hydroxylation by cytochrome P450: Stepwise and effectively concerted pathways, and their reactivity patterns
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Large scale ab initio quantum chemical calculation of the intermediates in the soluble methane monooxygenase catalytic cycle
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