Continuous surface charge polarizable continuum models of solvation. I. General formalism von Scalmani, Giovanni, Frisch, Michael J

Volltext

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states von Ottochian, Alistar, Morgillo, Carmela, Ciofini, Ilaria, Frisch, Michael J., Scalmani, Giovanni, Adamo, Carlo

Volltext

Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics von Zheng, Jingjing, Frisch, Michael J.

Volltext

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians von Zheng, Jingjing, Frisch, Michael J

Volltext

Re-integration with anchor points algorithm for ab initio molecular dynamics von Zheng, Jingjing, Frisch, Michael J.

Volltext

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution von Improta, Roberto, Barone, Vincenzo, Scalmani, Giovanni, Frisch, Michael J.

Volltext

A New Oral History Modality? von Frisch, Michael

Volltext

A Density Functional with Spherical Atom Dispersion Terms von Austin, Amy, Petersson, George A, Frisch, Michael J, Dobek, Frank J, Scalmani, Giovanni, Throssell, Kyle

Volltext

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach von Improta, Roberto, Scalmani, Giovanni, Frisch, Michael J, Barone, Vincenzo

Volltext

How are the charge transfer descriptors affected by the quality of the underpinning electronic density? von Maschietto, Federica, Campetella, Marco, Frisch, Michael J., Scalmani, Giovanni, Adamo, Carlo, Ciofini, Ilaria

Volltext

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations von Egidi, Franco, Sun, Shichao, Goings, Joshua J, Scalmani, Giovanni, Frisch, Michael J, Li, Xiaosong

Volltext

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation von Scalmani, Giovanni, Frisch, Michael J

Volltext

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method von Li, Xiaosong, Frisch, Michael J

Volltext

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals von Brémond, Éric, Ottochian, Alistar, Pérez‐Jiménez, Ángel José, Ciofini, Ilaria, Scalmani, Giovanni, Frisch, Michael J., Sancho‐García, Juan Carlos, Adamo, Carlo

Volltext

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures von Egidi, Franco, Goings, Joshua J, Frisch, Michael J, Li, Xiaosong

Volltext

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules von Kermani, Maryam Mansoori, Li, Hanwei, Ottochian, Alistar, Crescenzi, Orlando, Janesko, Benjamin G., Scalmani, Giovanni, Frisch, Michael J., Ciofini, Ilaria, Adamo, Carlo, Truhlar, Donald G.

Volltext

Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities von Cheeseman, James R, Frisch, Michael J

Volltext

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model von Scalmani, Giovanni, Frisch, Michael J, Mennucci, Benedetta, Tomasi, Jacopo, Cammi, Roberto, Barone, Vincenzo

Volltext

Evidence-Based Well-Being/Positive Psychology Assessment and Intervention with Quality of Life Therapy and Coaching and the Quality of Life Inventory (QOLI) von Frisch, Michael B.

Volltext

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? von Li, Hanwei, Mansoori Kermani, Maryam, Ottochian, Alistar, Crescenzi, Orlando, Janesko, Benjamin G., Truhlar, Donald G., Scalmani, Giovanni, Frisch, Michael J., Ciofini, Ilaria, Adamo, Carlo

Volltext