Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

Vibrational Spectroscopy of N-3 in the Gas- and Condensed-Phase

(2019) Maryam Salehi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

(2019) Debasish Koner et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy

(2019) Jasmine L. Desmond et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct molecular simulation of internal energy relaxation and dissociation in oxygen

(2019) Maninder S. Grover et al.   PHYSICS OF FLUIDS

Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points

(2019) Apurba Nandi et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

(2019) Uxía Rivero et al.   JOURNAL OF CHEMICAL PHYSICS

Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk

(2019) Zhen-Hao Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N

(2018) Akshaya Kumar Das et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An efficient water force field calibrated against intermolecular THz and Raman spectra

(2018) David Sidler et al.   JOURNAL OF CHEMICAL PHYSICS

High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

(2018) Christoph Schran et al.   JOURNAL OF CHEMICAL PHYSICS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Alchemical and structural distribution based representation for universal quantum machine learning

(2018) Felix A. Faber et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions

(2018) Maurus H. Schmid et al.   Journal of Chemical Theory and Computation

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

(2018) Debasish Koner et al.   JOURNAL OF CHEMICAL PHYSICS

The quantum mechanics-based polarizable force field for water simulations

(2018) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction

(2018) Sebastian Brickel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces

(2017) Oliver T. Unke et al.   Journal of Chemical Information and Modeling

Potential energy and dipole moment surfaces of the triplet states of the O2(X3Σg−) − O2(X3Σg−,a1Δg,b1Σg+) complex

(2017) Tijs Karman et al.   JOURNAL OF CHEMICAL PHYSICS

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics

(2017) Oliver T. Unke et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces

(2017) István Szabó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reaction and relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching

(2017) David R. Glowacki et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Vibrational Stark spectroscopy for assessing ligand-binding strengths in a protein

(2017) Padmabati Mondal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

(2017) Otoniel Denis-Alpizar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Kinetic isotope effects and how to describe them

(2017) Konstantin Karandashev et al.   Structural Dynamics

Structural Interpretation of Metastable States in Myoglobin-NO

(2016) Maksym Soloviov et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation

(2016) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectroscopy and dynamics of double proton transfer in formic acid dimer

(2016) Kasper Mackeprang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

(2015) K. Vanommeslaeghe et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Fast infrared spectroscopy of protein dynamics: advancing sensitivity and selectivity

(2015) Klemens L Koziol et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model

(2015) David R. Glowacki et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

(2015) Hanchao Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

(2015) Pierre-André Cazade et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Vibrational Relaxation and Energy Migration of N-Methylacetamide in Water: The Role of Nonbonded Interactions

(2015) Pierre-André Cazade et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CO-dynamics in the active site of cytochrome c oxidase

(2014) Maksym Soloviov et al.   JOURNAL OF CHEMICAL PHYSICS

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4

(2014) Jason D. Bender et al.   JOURNAL OF CHEMICAL PHYSICS

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations

(2014) Mike Devereux et al.   Journal of Chemical Theory and Computation

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

(2014) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational Two-Dimensional Infrared Spectroscopy without Maps: N-Methylacetamide in Water

(2014) Pierre-André Cazade et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Competitive reaction pathways in vibrationally induced photodissociation of H2SO4

(2014) Juvenal Yosa Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Vibrationally Promoted Dissociation of Water on Ni(111)

(2014) P. M. Hundt et al.   SCIENCE

Deriving Static Atomic Multipoles from the Electrostatic Potential

(2013) Christian Kramer et al.   Journal of Chemical Information and Modeling

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

(2013) Myung Won Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations

(2013) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Polarizable Water Models from Mixed Computational and Empirical Optimization

(2013) Philipp Tröster et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

State-selected ion–molecule reactions with Coulomb-crystallized molecular ions in traps

(2012) Xin Tong et al.   CHEMICAL PHYSICS LETTERS

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence

(2012) Christian Kramer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dynamics of Geminate Rebinding of NO with Cytochrome c in Aqueous Solution Using Femtosecond Vibrational Spectroscopy

(2012) Jooyoung Kim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Absorption Band III Kinetics Probe the Picosecond Heme Iron Motion Triggered by Nitric Oxide Binding to Hemoglobin and Myoglobin

(2012) Byung-Kuk Yoo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrationally Induced Dissociation of Sulfuric Acid (H2SO4)

(2011) Juvenal Yosa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast energy flow in the wake of solution-phase bimolecular reactions

(2011) David R. Glowacki et al.   Nature Chemistry

Vibrationally Quantum-State-Specific Reaction Dynamics of H Atom Abstraction by CN Radical in Solution

(2011) S. J. Greaves et al.   SCIENCE

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Picosecond primary structural transition of the heme is retarded after nitric oxide binding to heme proteins

(2010) S. G. Kruglik et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence

(2009) Ivan Tubert-Brohman et al.   Journal of Chemical Theory and Computation

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

(2009) Rosendo Valero et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-Resolved Studies of the Reactions of CN Radical Complexes with Alkanes, Alcohols, and Chloroalkanes†

(2009) Andrew C. Crowther et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

(2009) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Role of Higher CO-Multipole Moments in Understanding the Dynamics of Photodissociated Carbonmonoxide in Myoglobin

(2008) Nuria Plattner et al.   BIOPHYSICAL JOURNAL

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

(2008) Rosendo Valero et al.   Journal of Chemical Theory and Computation

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

Water Simulation Model with Explicit Three-Molecule Interactions

(2008) R. Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactive force fields for proton transfer dynamics

(2007) Sven Lammers et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY