Interactive Chemical Reactivity Exploration

Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]

(2014) Shaama Mallikarjun Sharada et al.   JOURNAL OF CHEMICAL PHYSICS

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

(2014) Shaama Mallikarjun Sharada et al.   JOURNAL OF CHEMICAL PHYSICS

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

Biosynthetic consequences of multiple sequential post-transition-state bifurcations

(2014) Young Joo Hong et al.   Nature Chemistry

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Genesys: Kinetic model construction using chemo-informatics

(2012) Nick M. Vandewiele et al.   CHEMICAL ENGINEERING JOURNAL

Real-time quantum chemistry

(2012) Moritz P. Haag et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Spin in density-functional theory

(2012) Christoph R. Jacob et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Parametrization and Benchmark of DFTB3 for Organic Molecules

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

Interactive quantum chemistry: A divide-and-conquer ASED-MO method

(2012) Mäel Bosson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry

(2012) Maël Bosson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions

(2012) David R. Glowacki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Taking Ockham's razor to enzyme dynamics and catalysis

(2012) David R. Glowacki et al.   Nature Chemistry

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration

(2011) Moritz P. Haag et al.   CHEMPHYSCHEM

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Interactive physically-based structural modeling of hydrocarbon systems

(2011) Mael Bosson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Comparing position and force control for interactive molecular simulators with haptic feedback

(2010) Aude Bolopion et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Haptic quantum chemistry

(2009) Konrad H. Marti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Enzymatic transition states and dynamic motion in barrier crossing

(2009) Steven D Schwartz et al.   Nature Chemical Biology