Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling

Training Neural Nets to Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality

(2019) Silvia Amabilino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Molecular Energy using Force-Field Optimized Geometries and Atomic Vector Representations Learned from Improved Deep Tensor Neural Network

(2019) Jianing Lu et al.   Journal of Chemical Theory and Computation

A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes’ reactivity

(2019) Alessandro Lunghi et al.   Science Advances

Statistical Analysis of Semiclassical Dispersion Corrections

(2018) Thomas Weymuth et al.   Journal of Chemical Theory and Computation

Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological Molecules

(2018) Christina C. Roggatz et al.   Journal of Chemical Theory and Computation

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

(2018) Jelle M. Boereboom et al.   Journal of Chemical Theory and Computation

Hydration of Atmospheric Molecular Clusters: A New Method for Systematic Configurational Sampling

(2018) Jens Vive Kildgaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

(2018) Maria Besora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

(2018) María C. Caputo et al.   THEORETICAL CHEMISTRY ACCOUNTS

A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms

(2018) Yasemin Basdogan et al.   Chemical Science

Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes

(2018) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

(2018) Guilherme C. Q. da Silva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiempirical molecular orbital models based on the neglect of diatomic differential overlap approximation

(2018) Tamara Husch et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Mechanism Deduction from Noisy Chemical Reaction Networks

(2018) Jonny Proppe et al.   Journal of Chemical Theory and Computation

Exploration of Reaction Pathways and Chemical Transformation Networks

(2018) Gregor N. Simm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydration of Atmospheric Molecular Clusters II: Organic Acid–Water Clusters

(2018) Jens Vive Kildgaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Context-Driven Exploration of Complex Chemical Reaction Networks

(2017) Gregor N. Simm et al.   Journal of Chemical Theory and Computation

Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent

(2017) Joel M. Milanese et al.   Journal of Chemical Theory and Computation

Methods for exploring reaction space in molecular systems

(2017) Amanda L. Dewyer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational Catalysis Using the Artificial Force Induced Reaction Method

(2016) W. M. C. Sameera et al.   ACCOUNTS OF CHEMICAL RESEARCH

Solvent Effects on Electronic Excitations of an Organic Chromophore

(2016) T. J. Zuehlsdorff et al.   Journal of Chemical Theory and Computation

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

(2016) Makenzie R. Provorse et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy

(2016) Kristof De Wispelaere et al.   ACS Catalysis

Heuristics-Guided Exploration of Reaction Mechanisms

(2015) Maike Bergeler et al.   Journal of Chemical Theory and Computation

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

(2015) Malte Döntgen et al.   Journal of Chemical Theory and Computation

A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations

(2015) R. Erik Plata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?

(2015) Junming Ho   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Navigating molecular space for reaction mechanisms: an efficient, automated procedure

(2014) Paul M. Zimmerman   MOLECULAR SIMULATION

Assessing Solvation Effects on Chemical Reactions with Globally Optimized Solvent Clusters

(2013) Yan Li et al.   CHEMPHYSCHEM

Mapping the Kinetic and Thermodynamic Landscape of Formaldehyde Oligomerization under Neutral Conditions

(2013) Jeremy Kua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Glycolaldehyde Monomer and Oligomer Equilibria in Aqueous Solution: Comparing Computational Chemistry and NMR Data

(2013) Jeremy Kua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic exploration of the mechanism of chemical reactions: the global reaction route mapping (GRRM) strategy using the ADDF and AFIR methods

(2013) Satoshi Maeda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings

(2012) Denis Flaig et al.   Journal of Chemical Theory and Computation

Mechanistic Insights into the Hydrolysis of a Nucleoside Triphosphate Model in Neutral and Acidic Solution

(2012) Rachel Glaves et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Benchmarking Semiempirical Methods for Thermochemistry, Kinetics, and Noncovalent Interactions: OMx Methods Are Almost As Accurate and Robust As DFT-GGA Methods for Organic Molecules

(2011) Martin Korth et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

(2011) Carine Michel et al.   ACS Catalysis

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Solvatochromic shift of phenol blue in water from a combined Car–Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach

(2010) N. Arul Murugan 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

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

Free-Energy Surfaces for Liquid-Phase Reactions and Their Use To Study the Border Between Concerted and Nonconcerted α,β-Elimination Reactions of Esters and Thioesters

(2010) Yongho Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

(2009) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS